2024-05-16 18:56:44,112 INFO [configure_runtime.py:176] {rank 0/64} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 2.1.0 PLEASE READ AND CITE THE REFERENCES BELOW: [1] Ledum, M.; Sen, S.; Li, X.; Carrer, M.; Feng Y.; Cascella, M.; Bore, S. L. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter. J. Chem. Theory Comput. 2023. [2] Ledum, M.; Carrer, M.; Sen, S.; Li, X.; Cascella, M.; Bore, S. L. HyMD: Massively parallel hybrid particle-field molecular dynamics in Python. J. Open Source Softw. 8(84), 4149, 2023. [3] Sen, S.; Ledum, M.; Bore, S. L.; Cascella, M. Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble. J Chem Inf Model 2023, 63(7), 1549-9596. [4] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [5] Pippig, M. PFFT: An extension of FFTW to massively parallel architectures. SIAM J. Sci. Comput. 2013, 35, C213–C236. 2024-05-16 18:56:44,114 INFO [configure_runtime.py:200] {rank 0/64} Attempting to parse config file out_tempseries_test/a=11.60/T=100/config.tomli as .toml 2024-05-16 18:56:44,115 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=11.60/T=100/config.tomli as .toml file 2024-05-16 18:56:44,115 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/900357/out_tempseries_test/a=11.60/T=100/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [376, 376, 376] sigma: 0 kappa: 1000000 dtype: None box_size: [15.08, 15.08, 15.08] n_print: 100 tau: 0.01 start_temperature: 100 target_temperature: 100 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/jobs/900357/out_tempseries_test/a=11.60/T=100/config.tomli name: monoatomic fcc lattice tags: ['mono', 'crystal', 'lattice'] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: False coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] self_energy: None type_charges: [] rho0: None 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=11.60/T=100/config.tomli out_tempseries_test/a=11.60/T=100/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=11.60/T=100 --disable-bonds target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: H H: 1.0 2024-05-16 18:56:57,650 WARNING [input_parser.py:1152] {rank 0/64} config.n_b not specified.Defaulting to 1 2024-05-16 18:56:58,087 INFO [thermostat.py:36] {rank 0/64} Initialized 8788 velocities, target kinetic energy: 10960.123940219999, actual kinetic energy generated: 10960.12358955002 2024-05-16 18:57:09,450 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-16 18:57:18,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 100 -12735 10960 -23696 -23696 -0.00032383 1.9049e-05 0.00099053 0 2024-05-16 18:57:18,562 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-16 18:57:56,407 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.351240 Performance: 46.117 ns/day 0.520 hours/ns 2.669 steps/s 2024-05-16 18:58:05,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 99.439 -12950 10899 -23848 -23848 0.00049527 0.0042955 0.00019049 215.55 2024-05-16 18:58:40,395 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.334342 Performance: 42.443 ns/day 0.565 hours/ns 2.456 steps/s 2024-05-16 18:58:55,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 100.03 -12759 10963 -23722 -23722 0.0013144 0.0075052 0.0013429 437.18 2024-05-16 18:59:29,275 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.329919 Performance: 39.792 ns/day 0.603 hours/ns 2.303 steps/s 2024-05-16 18:59:46,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 99.24 -12800 10877 -23676 -23676 0.0031621 0.01021 0.0023525 614.6 2024-05-16 19:00:22,488 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.357494 Performance: 37.674 ns/day 0.637 hours/ns 2.180 steps/s 2024-05-16 19:00:31,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 99.798 -12906 10938 -23844 -23844 0.0056003 0.013848 0.0037716 750.59 2024-05-16 19:01:07,303 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.359055 Performance: 37.847 ns/day 0.634 hours/ns 2.190 steps/s 2024-05-16 19:01:12,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 99.896 -12740 10949 -23689 -23689 0.0078195 0.016172 0.0055146 948.01 2024-05-16 19:01:45,984 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.330758 Performance: 38.835 ns/day 0.618 hours/ns 2.247 steps/s 2024-05-16 19:01:51,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 98.854 -12959 10835 -23794 -23794 0.0080766 0.018649 0.0071242 1110.8 2024-05-16 19:02:25,267 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.368402 Performance: 39.495 ns/day 0.608 hours/ns 2.286 steps/s 2024-05-16 19:02:32,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 100.28 -12746 10991 -23737 -23737 0.0071623 0.023011 0.0066289 1286.7 2024-05-16 19:03:06,570 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.330160 Performance: 39.773 ns/day 0.603 hours/ns 2.302 steps/s 2024-05-16 19:03:13,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 100.42 -12911 11006 -23917 -23917 0.0073909 0.027697 0.0068004 1471.6 2024-05-16 19:03:48,509 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.354940 Performance: 39.927 ns/day 0.601 hours/ns 2.311 steps/s 2024-05-16 19:03:53,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 100.22 -12863 10984 -23848 -23848 0.0078671 0.030945 0.0069337 1633.7 2024-05-16 19:04:27,133 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.358680 Performance: 40.360 ns/day 0.595 hours/ns 2.336 steps/s 2024-05-16 19:04:32,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 100.34 -13069 10998 -24067 -24067 0.010553 0.034878 0.006667 1812.7 2024-05-16 19:05:07,160 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.337185 Performance: 40.600 ns/day 0.591 hours/ns 2.350 steps/s 2024-05-16 19:05:15,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 100.79 -12678 11047 -23725 -23725 0.013115 0.037926 0.0077528 2034.3 2024-05-16 19:05:48,786 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.333263 Performance: 40.675 ns/day 0.590 hours/ns 2.354 steps/s 2024-05-16 19:05:57,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 100.24 -12738 10987 -23725 -23725 0.014629 0.041279 0.0082481 2216.7 2024-05-16 19:06:31,643 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.340442 Performance: 40.647 ns/day 0.590 hours/ns 2.352 steps/s 2024-05-16 19:06:35,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 100.61 -12684 11027 -23711 -23711 0.016039 0.043393 0.0081528 2390.1 2024-05-16 19:07:10,758 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.334866 Performance: 40.880 ns/day 0.587 hours/ns 2.366 steps/s 2024-05-16 19:07:17,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 101.13 -12624 11084 -23707 -23707 0.017696 0.046669 0.0094101 2590.3 2024-05-16 19:07:50,790 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.359446 Performance: 41.025 ns/day 0.585 hours/ns 2.374 steps/s 2024-05-16 19:07:56,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 101.92 -12758 11170 -23928 -23928 0.019815 0.048307 0.010201 2736.9 2024-05-16 19:08:30,976 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.331534 Performance: 41.143 ns/day 0.583 hours/ns 2.381 steps/s 2024-05-16 19:08:35,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 100.33 -12800 10996 -23796 -23796 0.021335 0.05166 0.0093339 2881.2 2024-05-16 19:09:10,806 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.329303 Performance: 41.269 ns/day 0.582 hours/ns 2.388 steps/s 2024-05-16 19:09:15,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 98.911 -13078 10841 -23919 -23919 0.022401 0.055832 0.0083243 3015.9 2024-05-16 19:09:50,079 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.359333 Performance: 41.411 ns/day 0.580 hours/ns 2.396 steps/s 2024-05-16 19:09:55,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 100.68 -12783 11035 -23818 -23818 0.025659 0.060556 0.0080957 3222.9 2024-05-16 19:10:29,483 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.335715 Performance: 41.533 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-16 19:10:39,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 101.13 -12821 11084 -23904 -23904 0.028268 0.063451 0.0086862 3375.5 2024-05-16 19:11:18,246 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.330353 Performance: 41.179 ns/day 0.583 hours/ns 2.383 steps/s 2024-05-16 19:11:34,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 100.47 -12775 11012 -23786 -23786 0.028649 0.067566 0.0094101 3564.3 2024-05-16 19:12:08,507 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.340822 Performance: 40.795 ns/day 0.588 hours/ns 2.361 steps/s 2024-05-16 19:12:14,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 101.4 -12597 11113 -23710 -23710 0.029373 0.07128 0.0085243 3743.8 2024-05-16 19:12:48,638 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.339684 Performance: 40.893 ns/day 0.587 hours/ns 2.366 steps/s 2024-05-16 19:12:52,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 98.386 -13005 10783 -23788 -23788 0.031107 0.076633 0.0094862 3921.4 2024-05-16 19:13:36,490 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.382196 Performance: 40.659 ns/day 0.590 hours/ns 2.353 steps/s 2024-05-16 19:13:43,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 100.32 -12748 10996 -23744 -23744 0.031697 0.080119 0.0073909 4075.1 2024-05-16 19:14:17,654 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.335870 Performance: 40.712 ns/day 0.590 hours/ns 2.356 steps/s 2024-05-16 19:14:22,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 99.903 -12811 10950 -23760 -23760 0.032983 0.084595 0.0077719 4260.7 2024-05-16 19:14:57,812 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.357060 Performance: 40.800 ns/day 0.588 hours/ns 2.361 steps/s 2024-05-16 19:15:02,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 99.487 -12758 10904 -23662 -23662 0.034802 0.088976 0.0092005 4443.5 2024-05-16 19:15:35,949 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.331606 Performance: 40.957 ns/day 0.586 hours/ns 2.370 steps/s 2024-05-16 19:15:41,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 101.51 -12698 11126 -23824 -23824 0.036059 0.092196 0.0097815 4596.5 2024-05-16 19:16:15,122 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.335614 Performance: 41.065 ns/day 0.584 hours/ns 2.376 steps/s 2024-05-16 19:16:20,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 99.559 -12713 10912 -23624 -23624 0.037183 0.095472 0.0090291 4752.8 2024-05-16 19:16:56,148 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.333533 Performance: 41.102 ns/day 0.584 hours/ns 2.379 steps/s 2024-05-16 19:17:09,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 101.32 -12506 11105 -23611 -23611 0.038916 0.099158 0.0095053 4951.2 2024-05-16 19:17:44,087 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.346822 Performance: 40.904 ns/day 0.587 hours/ns 2.367 steps/s 2024-05-16 19:17:49,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 99.435 -12718 10898 -23616 -23616 0.039764 0.10196 0.0082481 5134.1 2024-05-16 19:18:22,628 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.330224 Performance: 41.024 ns/day 0.585 hours/ns 2.374 steps/s 2024-05-16 19:18:31,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 100.16 -12607 10978 -23585 -23585 0.039526 0.10625 0.008229 5305.4 2024-05-16 19:19:06,816 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.348188 Performance: 40.959 ns/day 0.586 hours/ns 2.370 steps/s 2024-05-16 19:19:11,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 102.24 -12560 11206 -23766 -23766 0.039697 0.10907 0.0074671 5455.2 2024-05-16 19:19:45,563 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.356874 Performance: 41.064 ns/day 0.584 hours/ns 2.376 steps/s 2024-05-16 19:19:50,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 99.138 -12789 10866 -23655 -23655 0.042607 0.1133 0.0085433 5639.4 2024-05-16 19:20:24,844 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.342532 Performance: 41.147 ns/day 0.583 hours/ns 2.381 steps/s 2024-05-16 19:20:29,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 99.135 -12781 10865 -23646 -23646 0.044098 0.11721 0.0092386 5808.1 2024-05-16 19:21:02,956 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.329528 Performance: 41.259 ns/day 0.582 hours/ns 2.388 steps/s 2024-05-16 19:21:08,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 102.06 -12570 11186 -23756 -23756 0.045298 0.11936 0.009772 5950.3 2024-05-16 19:21:43,490 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.332885 Performance: 41.297 ns/day 0.581 hours/ns 2.390 steps/s 2024-05-16 19:21:50,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 101.32 -12648 11104 -23753 -23753 0.046726 0.12106 0.011429 6160.1 2024-05-16 19:22:23,835 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.346750 Performance: 41.338 ns/day 0.581 hours/ns 2.392 steps/s 2024-05-16 19:22:34,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 101.05 -12567 11076 -23642 -23642 0.047336 0.12424 0.011696 6362.1 2024-05-16 19:23:11,732 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.354661 Performance: 41.176 ns/day 0.583 hours/ns 2.383 steps/s 2024-05-16 19:23:17,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 101.24 -12758 11096 -23853 -23853 0.04945 0.12793 0.012525 6527.9 2024-05-16 19:23:54,257 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.360457 Performance: 41.162 ns/day 0.583 hours/ns 2.382 steps/s 2024-05-16 19:24:00,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 99.305 -12913 10884 -23797 -23797 0.050612 0.13227 0.011924 6728.5 2024-05-16 19:24:36,845 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.335601 Performance: 41.146 ns/day 0.583 hours/ns 2.381 steps/s 2024-05-16 19:24:42,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 100.79 -12746 11047 -23793 -23793 0.053774 0.13685 0.012429 6931.5 2024-05-16 19:25:17,755 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.354674 Performance: 41.173 ns/day 0.583 hours/ns 2.383 steps/s 2024-05-16 19:25:23,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 99.032 -13011 10854 -23865 -23865 0.057108 0.13883 0.011905 7057.6 2024-05-16 19:25:58,601 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.358444 Performance: 41.200 ns/day 0.583 hours/ns 2.384 steps/s 2024-05-16 19:26:05,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 101.09 -12744 11079 -23823 -23823 0.059546 0.14222 0.012386 7250.9 2024-05-16 19:26:40,346 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.385761 Performance: 41.204 ns/day 0.582 hours/ns 2.385 steps/s 2024-05-16 19:26:47,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 99.911 -12966 10950 -23916 -23916 0.061832 0.14607 0.011834 7419.7 2024-05-16 19:27:22,373 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.363613 Performance: 41.202 ns/day 0.582 hours/ns 2.384 steps/s 2024-05-16 19:27:26,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 100.39 -12628 11003 -23630 -23630 0.065451 0.14751 0.010591 7588.6 2024-05-16 19:28:02,832 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.327846 Performance: 41.235 ns/day 0.582 hours/ns 2.386 steps/s 2024-05-16 19:28:16,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 101.03 -12618 11073 -23691 -23691 0.068194 0.15189 0.0083052 7802.1 2024-05-16 19:28:50,111 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.337369 Performance: 41.118 ns/day 0.584 hours/ns 2.380 steps/s 2024-05-16 19:29:01,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 99.242 -12874 10877 -23751 -23751 0.070575 0.15462 0.0094482 7958.1 2024-05-16 19:29:36,460 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.328893 Performance: 41.027 ns/day 0.585 hours/ns 2.374 steps/s 2024-05-16 19:29:47,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 100.29 -12640 10992 -23632 -23632 0.072156 0.15669 0.0090862 8142.3 2024-05-16 19:30:21,477 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.361112 Performance: 40.967 ns/day 0.586 hours/ns 2.371 steps/s 2024-05-16 19:30:26,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 99.122 -12921 10864 -23785 -23785 0.072737 0.15902 0.0081719 8306.8 2024-05-16 19:31:01,013 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.332744 Performance: 41.020 ns/day 0.585 hours/ns 2.374 steps/s 2024-05-16 19:31:11,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 100.23 -12766 10985 -23751 -23751 0.072918 0.16188 0.0064575 8467.7 2024-05-16 19:31:44,303 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.348449 Performance: 40.997 ns/day 0.585 hours/ns 2.373 steps/s 2024-05-16 19:31:50,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 101.58 -12802 11133 -23935 -23935 0.075314 0.16378 0.0052193 8651.9 2024-05-16 19:32:25,111 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.332748 Performance: 41.023 ns/day 0.585 hours/ns 2.374 steps/s 2024-05-16 19:32:31,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 98.984 -13030 10849 -23879 -23879 0.075928 0.16685 0.0053717 8828.2 2024-05-16 19:33:04,965 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.354830 Performance: 41.067 ns/day 0.584 hours/ns 2.377 steps/s 2024-05-16 19:33:10,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 100.19 -12829 10981 -23810 -23810 0.078671 0.17047 0.0049527 9049.8 2024-05-16 19:33:45,663 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.332600 Performance: 41.092 ns/day 0.584 hours/ns 2.378 steps/s 2024-05-16 19:33:57,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 101.16 -12696 11087 -23784 -23784 0.080624 0.17159 0.0052955 9224.1 2024-05-16 19:34:31,782 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.332811 Performance: 41.018 ns/day 0.585 hours/ns 2.374 steps/s 2024-05-16 19:34:37,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 1060 99.856 -12876 10944 -23821 -23821 0.082938 0.17441 0.0044002 9405.2 2024-05-16 19:35:11,216 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.339453 Performance: 41.066 ns/day 0.584 hours/ns 2.377 steps/s 2024-05-16 19:35:16,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 1080 99.948 -12838 10954 -23793 -23793 0.083043 0.17692 0.0054527 9552.4 2024-05-16 19:35:51,455 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.384737 Performance: 41.099 ns/day 0.584 hours/ns 2.378 steps/s 2024-05-16 19:35:57,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 102.32 -12522 11214 -23736 -23736 0.085033 0.18196 0.0039621 9720.9 2024-05-16 19:36:31,567 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.358486 Performance: 41.133 ns/day 0.583 hours/ns 2.380 steps/s 2024-05-16 19:36:36,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 1120 99.931 -12727 10953 -23680 -23680 0.086443 0.18561 0.0016001 9921.9 2024-05-16 19:37:11,143 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.332373 Performance: 41.174 ns/day 0.583 hours/ns 2.383 steps/s 2024-05-16 19:37:17,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 1140 98.803 -13094 10829 -23923 -23923 0.089405 0.18913 0.0014477 10117 2024-05-16 19:37:52,489 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.339124 Performance: 41.185 ns/day 0.583 hours/ns 2.383 steps/s 2024-05-16 19:38:00,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 1160 99.239 -12961 10877 -23838 -23838 0.089967 0.19186 -0.00022858 10350 2024-05-16 19:38:34,039 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.335035 Performance: 41.192 ns/day 0.583 hours/ns 2.384 steps/s 2024-05-16 19:38:39,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 1180 100.63 -13022 11030 -24052 -24052 0.0915 0.19666 -0.0015239 10512 2024-05-16 19:39:18,165 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.330739 Performance: 41.156 ns/day 0.583 hours/ns 2.382 steps/s 2024-05-16 19:39:28,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 99.018 -12993 10853 -23846 -23846 0.094739 0.20002 -0.0020858 10692 2024-05-16 19:40:02,993 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.362708 Performance: 41.111 ns/day 0.584 hours/ns 2.379 steps/s 2024-05-16 19:40:10,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 1220 99.713 -13103 10929 -24031 -24031 0.096234 0.20386 -0.0012953 10829 2024-05-16 19:40:44,600 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.329999 Performance: 41.117 ns/day 0.584 hours/ns 2.379 steps/s 2024-05-16 19:40:51,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 1240 100.69 -13020 11036 -24056 -24056 0.097986 0.20583 -0.0034954 10991 2024-05-16 19:41:26,680 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.359551 Performance: 41.116 ns/day 0.584 hours/ns 2.379 steps/s 2024-05-16 19:41:32,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 1260 99.663 -12903 10923 -23826 -23826 0.09892 0.20937 -0.0026668 11192 2024-05-16 19:42:05,319 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.338717 Performance: 41.168 ns/day 0.583 hours/ns 2.382 steps/s 2024-05-16 19:42:10,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 98.949 -13164 10845 -24009 -24009 0.099853 0.21331 -0.0025811 11311 2024-05-16 19:42:45,396 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.340617 Performance: 41.197 ns/day 0.583 hours/ns 2.384 steps/s 2024-05-16 19:42:50,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 99.679 -13156 10925 -24081 -24081 0.1026 0.21679 -0.0032383 11468 2024-05-16 19:43:24,824 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.333803 Performance: 41.234 ns/day 0.582 hours/ns 2.386 steps/s 2024-05-16 19:43:30,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 1320 100.12 -13028 10973 -24001 -24001 0.10484 0.21963 -0.0024382 11661 2024-05-16 19:44:06,416 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.377064 Performance: 41.239 ns/day 0.582 hours/ns 2.387 steps/s 2024-05-16 19:44:10,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 1340 98.609 -13322 10808 -24130 -24130 0.10467 0.2234 -0.0017334 11800 2024-05-16 19:44:44,874 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.331736 Performance: 41.289 ns/day 0.581 hours/ns 2.389 steps/s 2024-05-16 19:44:49,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 1360 98.885 -13226 10838 -24063 -24063 0.10695 0.22872 -0.0016382 12004 2024-05-16 19:45:22,804 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.327360 Performance: 41.345 ns/day 0.580 hours/ns 2.393 steps/s 2024-05-16 19:45:27,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 1380 100.68 -12733 11035 -23768 -23768 0.10932 0.23426 -0.0010667 12210 2024-05-16 19:46:00,973 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.330611 Performance: 41.396 ns/day 0.580 hours/ns 2.396 steps/s 2024-05-16 19:46:08,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 99.236 -13094 10876 -23971 -23971 0.11187 0.23738 0.0012763 12381 2024-05-16 19:46:44,604 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.330763 Performance: 41.370 ns/day 0.580 hours/ns 2.394 steps/s 2024-05-16 19:46:53,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 1420 100.35 -12821 10999 -23820 -23820 0.11296 0.23958 0.0019811 12553 2024-05-16 19:47:26,391 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.334286 Performance: 41.370 ns/day 0.580 hours/ns 2.394 steps/s 2024-05-16 19:47:31,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 1440 100.55 -12941 11020 -23961 -23961 0.11551 0.24409 0.0014477 12712 2024-05-16 19:48:04,466 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.328540 Performance: 41.420 ns/day 0.579 hours/ns 2.397 steps/s 2024-05-16 19:48:09,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 1460 100.57 -12935 11022 -23957 -23957 0.1191 0.24719 0.00028573 12892 2024-05-16 19:48:42,295 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.328339 Performance: 41.472 ns/day 0.579 hours/ns 2.400 steps/s 2024-05-16 19:48:50,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 1480 98.232 -12956 10766 -23723 -23723 0.1214 0.251 -3.8097e-05 13076 2024-05-16 19:49:23,958 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.350313 Performance: 41.472 ns/day 0.579 hours/ns 2.400 steps/s 2024-05-16 19:49:33,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 99.844 -12675 10943 -23618 -23618 0.12285 0.25569 -0.00018096 13210 2024-05-16 19:50:07,916 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.328238 Performance: 41.442 ns/day 0.579 hours/ns 2.398 steps/s 2024-05-16 19:50:19,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 1520 100.67 -12762 11033 -23796 -23796 0.12685 0.25853 -0.0013715 13377 2024-05-16 19:50:53,453 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.333697 Performance: 41.393 ns/day 0.580 hours/ns 2.395 steps/s 2024-05-16 19:50:58,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 1540 100.36 -12800 10999 -23799 -23799 0.12976 0.25998 -0.001943 13551 2024-05-16 19:51:33,692 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.328058 Performance: 41.412 ns/day 0.580 hours/ns 2.397 steps/s 2024-05-16 19:51:39,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 1560 101.35 -12469 11108 -23577 -23577 0.13258 0.26478 -0.001743 13770 2024-05-16 19:52:12,575 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.352314 Performance: 41.448 ns/day 0.579 hours/ns 2.399 steps/s 2024-05-16 19:52:17,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 1580 100.55 -12726 11020 -23747 -23747 0.13342 0.26927 -0.0023525 13938 2024-05-16 19:52:52,332 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.338512 Performance: 41.472 ns/day 0.579 hours/ns 2.400 steps/s 2024-05-16 19:52:57,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 99.974 -12689 10957 -23646 -23646 0.13467 0.27336 -0.0022573 14090 2024-05-16 19:53:32,236 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.363661 Performance: 41.493 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-16 19:53:37,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 1620 98.876 -12785 10837 -23622 -23622 0.13626 0.27602 -0.0024478 14270 2024-05-16 19:54:12,171 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.331387 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-16 19:54:20,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 1640 99.316 -12770 10885 -23655 -23655 0.13967 0.27788 -0.0013906 14494 2024-05-16 19:54:54,085 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.361452 Performance: 41.511 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-16 19:55:00,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 1660 99.196 -12723 10872 -23595 -23595 0.14153 0.28092 -0.0025525 14677 2024-05-16 19:55:35,131 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.328061 Performance: 41.518 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-16 19:55:44,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 1680 99.685 -12871 10926 -23797 -23797 0.14386 0.28283 -0.0045812 14866 2024-05-16 19:56:18,072 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.334518 Performance: 41.502 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-16 19:56:25,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 99.424 -12947 10897 -23844 -23844 0.1462 0.28687 -0.0052384 15013 2024-05-16 19:57:00,858 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.348527 Performance: 41.489 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-16 19:57:06,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 99.121 -12951 10864 -23814 -23814 0.14798 0.29129 -0.0051241 15186 2024-05-16 19:57:43,024 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.379179 Performance: 41.483 ns/day 0.579 hours/ns 2.401 steps/s 2024-05-16 19:57:48,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 1740 100.13 -12685 10975 -23660 -23660 0.15115 0.29651 -0.0051622 15367 2024-05-16 19:58:21,943 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.350787 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-16 19:58:25,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 1760 100.74 -12824 11041 -23864 -23864 0.15197 0.3004 -0.0062861 15523 2024-05-16 19:59:00,832 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.336380 Performance: 41.545 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-16 19:59:06,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 1780 100.21 -12917 10983 -23900 -23900 0.15395 0.30215 -0.0055241 15730 2024-05-16 19:59:41,210 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.346365 Performance: 41.558 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-16 19:59:46,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 101.04 -12553 11074 -23627 -23627 0.15673 0.30503 -0.005486 15948 2024-05-16 20:00:19,554 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.335404 Performance: 41.594 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-16 20:00:24,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 1820 100.94 -12486 11063 -23549 -23549 0.15949 0.31007 -0.0059813 16162 2024-05-16 20:01:00,583 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.370248 Performance: 41.599 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-16 20:01:07,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 1840 100.24 -12763 10986 -23749 -23749 0.16201 0.31324 -0.0058289 16327 2024-05-16 20:01:40,849 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.337163 Performance: 41.613 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-16 20:01:47,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 1860 99.116 -12909 10863 -23772 -23772 0.16521 0.31668 -0.0058289 16487 2024-05-16 20:02:23,790 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.337706 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-16 20:02:33,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 1880 99.102 -12706 10862 -23568 -23568 0.16622 0.32137 -0.0054098 16674 2024-05-16 20:03:07,629 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.338210 Performance: 41.574 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-16 20:03:12,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 99.089 -12982 10860 -23843 -23843 0.1682 0.32501 -0.0029621 16785 2024-05-16 20:03:46,398 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.336530 Performance: 41.603 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-16 20:03:50,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 1920 99.399 -13048 10894 -23942 -23942 0.17034 0.32926 -0.0039621 16976 2024-05-16 20:04:27,339 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.331402 Performance: 41.609 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-16 20:04:31,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 1940 99.256 -13134 10879 -24013 -24013 0.17169 0.33343 -0.0040431 17125 2024-05-16 20:05:06,243 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.350784 Performance: 41.636 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-16 20:05:11,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 1960 99.567 -13222 10913 -24135 -24135 0.17467 0.33533 -0.0038288 17276 2024-05-16 20:05:45,285 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.349475 Performance: 41.661 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-16 20:05:49,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 100.16 -12988 10978 -23966 -23966 0.17671 0.33726 -0.0041526 17446 2024-05-16 20:06:26,897 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.345341 Performance: 41.659 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-16 20:06:31,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 99.426 -12975 10897 -23872 -23872 0.17582 0.3399 -0.0025335 17596 2024-05-16 20:07:06,483 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.350234 Performance: 41.678 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-16 20:07:14,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 2020 97.585 -13093 10695 -23788 -23788 0.17841 0.3429 -0.0024668 17784 2024-05-16 20:07:48,503 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.356321 Performance: 41.673 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-16 20:07:55,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 2040 99.718 -12934 10929 -23863 -23863 0.17951 0.3465 -0.0036669 17937 2024-05-16 20:08:30,744 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.350517 Performance: 41.665 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-16 20:08:39,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 2060 100.27 -12723 10989 -23712 -23712 0.18167 0.35015 -0.0064194 18115 2024-05-16 20:09:12,946 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.351066 Performance: 41.658 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-16 20:09:17,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 2080 100.49 -12835 11014 -23849 -23849 0.18361 0.35234 -0.0072766 18242 2024-05-16 20:09:51,044 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.329246 Performance: 41.691 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-16 20:09:55,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 100.21 -12832 10983 -23815 -23815 0.18736 0.35457 -0.0072385 18469 2024-05-16 20:10:29,712 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.329374 Performance: 41.717 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-16 20:10:34,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 2120 99.453 -12991 10900 -23891 -23891 0.19022 0.35849 -0.0083338 18646 2024-05-16 20:11:09,485 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.330943 Performance: 41.732 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-16 20:11:15,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 2140 99.386 -12936 10893 -23828 -23828 0.19254 0.36212 -0.0083624 18870 2024-05-16 20:11:50,629 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.380395 Performance: 41.735 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-16 20:11:58,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 2160 100.28 -13107 10991 -24098 -24098 0.19569 0.36474 -0.0078862 19012 2024-05-16 20:12:31,753 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.333532 Performance: 41.737 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-16 20:12:36,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 101.29 -12966 11101 -24068 -24068 0.19639 0.36844 -0.011343 19223 2024-05-16 20:13:11,731 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.330483 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-16 20:13:16,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 101.21 -12894 11093 -23987 -23987 0.19887 0.3739 -0.011734 19380 2024-05-16 20:13:50,175 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.330545 Performance: 41.777 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-16 20:13:55,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 2220 100.53 -13048 11019 -24067 -24067 0.20129 0.37682 -0.01101 19565 2024-05-16 20:14:29,891 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.358419 Performance: 41.792 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-16 20:14:34,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 98.967 -13243 10847 -24090 -24090 0.20451 0.38031 -0.01222 19725 2024-05-16 20:15:09,398 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.336760 Performance: 41.809 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-16 20:15:14,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 2260 99.847 -12815 10943 -23758 -23758 0.20437 0.38347 -0.014172 19936 2024-05-16 20:15:47,382 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.342570 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-16 20:15:51,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 2280 100.42 -12983 11006 -23989 -23989 0.20592 0.38854 -0.013001 20073 2024-05-16 20:16:27,014 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.364144 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-16 20:16:32,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 99.7 -13139 10927 -24066 -24066 0.20687 0.39283 -0.012153 20287 2024-05-16 20:17:05,937 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.354195 Performance: 41.874 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-16 20:17:11,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 2320 98.881 -13127 10837 -23965 -23965 0.20845 0.39918 -0.012401 20445 2024-05-16 20:17:45,737 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.349224 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-16 20:17:51,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 101.24 -13087 11096 -24183 -24183 0.21028 0.40307 -0.013448 20600 2024-05-16 20:18:26,370 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.328792 Performance: 41.892 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-16 20:18:30,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 101.48 -12965 11122 -24087 -24087 0.21296 0.40744 -0.01322 20805 2024-05-16 20:19:05,416 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.356504 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-16 20:19:14,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 2380 99.998 -13137 10960 -24097 -24097 0.21504 0.40957 -0.014496 20951 2024-05-16 20:19:49,558 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.333270 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-16 20:19:55,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 99.634 -12983 10920 -23903 -23903 0.21656 0.41229 -0.013525 21169 2024-05-16 20:20:30,398 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.336269 Performance: 41.889 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-16 20:20:35,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 2420 99.591 -13156 10915 -24071 -24071 0.21633 0.4164 -0.012191 21306 2024-05-16 20:21:09,577 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.342784 Performance: 41.907 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-16 20:21:16,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 2440 100.9 -13181 11059 -24240 -24240 0.21674 0.41854 -0.01257 21504 2024-05-16 20:21:50,699 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.378078 Performance: 41.908 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-16 20:21:56,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 2460 99.882 -13218 10947 -24165 -24165 0.21876 0.4212 -0.011477 21748 2024-05-16 20:22:31,273 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.326705 Performance: 41.913 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-16 20:22:45,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 100.63 -13109 11030 -24139 -24139 0.21883 0.42372 -0.013391 21921 2024-05-16 20:23:19,541 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.332669 Performance: 41.856 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-16 20:23:26,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 98.816 -13175 10830 -24006 -24006 0.21996 0.42492 -0.01202 22087 2024-05-16 20:24:01,555 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.356938 Performance: 41.850 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-16 20:24:05,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 2520 99.742 -13149 10932 -24081 -24081 0.2218 0.42741 -0.013372 22275 2024-05-16 20:24:39,032 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.332497 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-16 20:24:44,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 2540 100.61 -13057 11027 -24084 -24084 0.22451 0.4297 -0.014334 22434 2024-05-16 20:25:17,258 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.328105 Performance: 41.905 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-16 20:25:23,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 99.232 -13281 10876 -24157 -24157 0.22733 0.43257 -0.014877 22576 2024-05-16 20:25:56,950 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.342817 Performance: 41.917 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-16 20:26:03,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 2580 101.06 -12990 11076 -24066 -24066 0.22744 0.43614 -0.01502 22768 2024-05-16 20:26:38,628 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.335134 Performance: 41.913 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-16 20:26:44,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 100.88 -13305 11056 -24362 -24362 0.23067 0.43848 -0.01562 22924 2024-05-16 20:27:17,818 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.353195 Performance: 41.929 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-16 20:27:25,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 2620 99.682 -13202 10925 -24127 -24127 0.23011 0.43863 -0.017539 23123 2024-05-16 20:28:00,346 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.378372 Performance: 41.919 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-16 20:28:05,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 2640 101 -13229 11069 -24298 -24298 0.23101 0.44035 -0.017715 23264 2024-05-16 20:28:41,651 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.335938 Performance: 41.918 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-16 20:28:47,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 2660 101.24 -13012 11096 -24108 -24108 0.23262 0.44092 -0.016858 23442 2024-05-16 20:29:20,467 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.337240 Performance: 41.936 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-16 20:29:27,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 100.15 -13228 10977 -24205 -24205 0.23483 0.43998 -0.016039 23620 2024-05-16 20:30:02,234 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.358702 Performance: 41.932 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-16 20:30:08,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 101.11 -13084 11082 -24166 -24166 0.23796 0.43957 -0.018496 23834 2024-05-16 20:30:41,658 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.331529 Performance: 41.946 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-16 20:30:46,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 2720 99.332 -13193 10887 -24079 -24079 0.23967 0.43997 -0.019849 24011 2024-05-16 20:31:20,808 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.360010 Performance: 41.961 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-16 20:31:26,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 2740 100.84 -12977 11052 -24028 -24028 0.24066 0.43942 -0.021354 24187 2024-05-16 20:32:00,507 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.334680 Performance: 41.972 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-16 20:32:09,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 98.97 -13331 10847 -24178 -24178 0.24078 0.44029 -0.021716 24333 2024-05-16 20:32:46,117 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.377744 Performance: 41.939 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-16 20:32:51,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 101.43 -12848 11116 -23965 -23965 0.24199 0.44161 -0.02042 24584 2024-05-16 20:33:28,603 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.397464 Performance: 41.930 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-16 20:33:35,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 100.4 -13033 11004 -24037 -24037 0.24139 0.44185 -0.019677 24728 2024-05-16 20:34:10,216 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.376993 Performance: 41.927 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-16 20:34:14,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 2820 100.09 -13252 10970 -24222 -24222 0.24264 0.4409 -0.021201 24893 2024-05-16 20:34:50,864 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.354706 Performance: 41.931 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-16 20:34:56,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 101.83 -13215 11161 -24376 -24376 0.2446 0.44222 -0.020763 25086 2024-05-16 20:35:30,148 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.327739 Performance: 41.945 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-16 20:35:36,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 2860 99.62 -13252 10918 -24171 -24171 0.24679 0.44374 -0.021554 25270 2024-05-16 20:36:10,051 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.344587 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-16 20:36:15,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 2880 99.93 -13322 10952 -24274 -24274 0.2482 0.44492 -0.022658 25430 2024-05-16 20:36:50,390 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.328429 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-16 20:36:54,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 99.853 -13415 10944 -24359 -24359 0.2489 0.4461 -0.022592 25621 2024-05-16 20:37:29,634 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.346380 Performance: 41.973 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-16 20:37:35,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 2920 101.09 -13241 11079 -24321 -24321 0.25049 0.44761 -0.024459 25799 2024-05-16 20:38:09,376 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.334588 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-16 20:38:14,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 2940 100.29 -13157 10991 -24149 -24149 0.25055 0.44662 -0.024782 26016 2024-05-16 20:38:47,408 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.326701 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-16 20:38:52,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 2960 99.867 -13256 10946 -24202 -24202 0.25106 0.44524 -0.024182 26189 2024-05-16 20:39:27,602 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.326148 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-16 20:39:31,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 100.25 -13207 10988 -24195 -24195 0.25266 0.44472 -0.022897 26361 2024-05-16 20:40:05,975 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.342982 Performance: 42.030 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-16 20:40:11,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 99.116 -13277 10863 -24141 -24141 0.25525 0.44534 -0.022782 26589 2024-05-16 20:40:45,633 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.348546 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-16 20:40:50,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 3020 99.441 -13328 10899 -24227 -24227 0.25693 0.44551 -0.024001 26767 2024-05-16 20:41:24,940 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.335283 Performance: 42.052 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-16 20:41:30,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 3040 98.919 -13274 10842 -24116 -24116 0.25729 0.44546 -0.025049 26987 2024-05-16 20:42:03,097 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.330913 Performance: 42.072 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-16 20:42:07,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 3060 100.65 -13294 11031 -24326 -24326 0.25887 0.44536 -0.026211 27155 2024-05-16 20:42:42,658 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.365302 Performance: 42.082 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-16 20:42:51,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 3080 100.66 -13363 11033 -24396 -24396 0.2598 0.44561 -0.028954 27376 2024-05-16 20:43:24,642 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.332622 Performance: 42.076 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-16 20:43:29,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 99.041 -13398 10855 -24253 -24253 0.26036 0.4466 -0.030306 27576 2024-05-16 20:44:04,778 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.343120 Performance: 42.082 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-16 20:44:10,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 3120 100.19 -13182 10981 -24163 -24163 0.26268 0.44513 -0.030773 27761 2024-05-16 20:44:43,913 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.342181 Performance: 42.094 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 20:44:48,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 3140 101.14 -13188 11086 -24273 -24273 0.2636 0.4454 -0.031983 27972 2024-05-16 20:45:24,589 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.333968 Performance: 42.097 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 20:45:31,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 3160 99.447 -13316 10900 -24216 -24216 0.26597 0.44494 -0.032516 28141 2024-05-16 20:46:07,172 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.382223 Performance: 42.087 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 20:46:12,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 3180 101.78 -13004 11155 -24159 -24159 0.266 0.44429 -0.033773 28326 2024-05-16 20:46:47,472 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.350192 Performance: 42.092 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 20:46:52,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 100.02 -13225 10962 -24187 -24187 0.26539 0.4462 -0.035069 28515 2024-05-16 20:47:27,261 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.351377 Performance: 42.100 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 20:47:40,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 3220 99.992 -13303 10959 -24262 -24262 0.26596 0.44622 -0.034707 28702 2024-05-16 20:48:14,371 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.330011 Performance: 42.061 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-16 20:48:20,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 3240 99.884 -13367 10947 -24314 -24314 0.26611 0.44643 -0.036212 28911 2024-05-16 20:48:56,101 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.353231 Performance: 42.057 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-16 20:49:01,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 99.757 -13215 10933 -24148 -24148 0.26709 0.44844 -0.036497 29087 2024-05-16 20:49:35,631 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.352006 Performance: 42.067 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-16 20:49:40,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 3280 99.769 -13168 10935 -24103 -24103 0.26798 0.44858 -0.038155 29258 2024-05-16 20:50:16,452 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.355140 Performance: 42.069 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-16 20:50:22,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 101.11 -13010 11081 -24091 -24091 0.26815 0.44846 -0.037735 29443 2024-05-16 20:50:56,449 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.354563 Performance: 42.075 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-16 20:51:01,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 100.38 -13165 11001 -24166 -24166 0.27053 0.44978 -0.03844 29609 2024-05-16 20:51:35,585 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.332865 Performance: 42.087 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 20:51:41,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 3340 99.109 -13276 10863 -24138 -24138 0.27209 0.44905 -0.038135 29792 2024-05-16 20:52:16,034 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.389078 Performance: 42.091 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 20:52:22,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 3360 99.65 -13130 10922 -24052 -24052 0.27335 0.44934 -0.039917 29952 2024-05-16 20:52:55,514 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.331073 Performance: 42.101 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 20:53:00,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 98.986 -13375 10849 -24224 -24224 0.27362 0.45039 -0.039278 30157 2024-05-16 20:53:34,538 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.357567 Performance: 42.113 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 20:53:39,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 99.224 -13084 10875 -23959 -23959 0.27419 0.45203 -0.040193 30340 2024-05-16 20:54:13,997 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.333766 Performance: 42.122 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 20:54:18,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 3420 99.672 -13061 10924 -23985 -23985 0.27632 0.45282 -0.042288 30524 2024-05-16 20:54:52,410 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.331216 Performance: 42.138 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 20:54:58,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 100.01 -13262 10962 -24223 -24223 0.27775 0.45199 -0.04165 30684 2024-05-16 20:55:33,263 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.326964 Performance: 42.139 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 20:55:38,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 99.611 -13118 10917 -24035 -24035 0.27883 0.4534 -0.040478 30869 2024-05-16 20:56:11,601 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.328306 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 20:56:16,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 3480 98.853 -13028 10834 -23863 -23863 0.27931 0.4557 -0.040383 31053 2024-05-16 20:56:49,434 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.333722 Performance: 42.173 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 20:56:54,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 100.07 -12950 10968 -23918 -23918 0.28169 0.4563 -0.040155 31232 2024-05-16 20:57:29,834 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.330782 Performance: 42.176 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 20:57:35,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 3520 99.429 -13166 10898 -24063 -24063 0.28272 0.4573 -0.041717 31389 2024-05-16 20:58:10,342 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.351139 Performance: 42.179 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 20:58:16,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 3540 99.468 -13106 10902 -24008 -24008 0.28257 0.45926 -0.042736 31552 2024-05-16 20:58:50,820 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.367348 Performance: 42.182 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 20:58:55,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 3560 100.65 -12819 11031 -23850 -23850 0.28329 0.4606 -0.042879 31705 2024-05-16 20:59:31,195 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.349962 Performance: 42.185 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 20:59:37,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 99.718 -12996 10929 -23926 -23926 0.28476 0.46205 -0.044955 31901 2024-05-16 21:00:12,603 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.332826 Performance: 42.183 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:00:17,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 100.96 -12886 11065 -23951 -23951 0.28712 0.46125 -0.045374 32098 2024-05-16 21:00:53,448 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.335059 Performance: 42.183 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:00:58,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 3620 99.727 -12861 10930 -23791 -23791 0.28893 0.46319 -0.046098 32284 2024-05-16 21:01:33,174 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.356518 Performance: 42.190 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:01:37,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 3640 98.841 -13099 10833 -23932 -23932 0.28945 0.46456 -0.04665 32410 2024-05-16 21:02:12,607 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.375440 Performance: 42.199 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:02:18,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 3660 98.901 -12841 10840 -23680 -23680 0.29104 0.46502 -0.04826 32623 2024-05-16 21:02:52,229 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.332309 Performance: 42.206 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 21:02:58,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 3680 99.512 -12810 10907 -23716 -23716 0.2916 0.46551 -0.047284 32812 2024-05-16 21:03:33,563 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.352906 Performance: 42.204 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:03:38,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 99.676 -12631 10925 -23556 -23556 0.29201 0.46858 -0.047946 33006 2024-05-16 21:04:12,018 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.336971 Performance: 42.218 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 21:04:16,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 3720 100.8 -12610 11047 -23658 -23658 0.29426 0.46905 -0.048536 33201 2024-05-16 21:04:52,137 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.361541 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 21:04:56,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 3740 100.13 -12782 10974 -23757 -23757 0.29462 0.47126 -0.050365 33367 2024-05-16 21:05:30,652 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.335260 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 21:05:35,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 3760 100.32 -12736 10995 -23731 -23731 0.29561 0.47262 -0.051774 33535 2024-05-16 21:06:10,343 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.351018 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 21:06:15,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 3780 99.245 -12778 10877 -23655 -23655 0.29856 0.47416 -0.053984 33744 2024-05-16 21:06:50,147 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.350948 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 21:06:55,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 100.73 -12710 11040 -23750 -23750 0.29996 0.47721 -0.051498 33887 2024-05-16 21:07:29,475 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.379862 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 21:07:43,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 100.17 -12947 10978 -23925 -23925 0.30273 0.47949 -0.052422 34089 2024-05-16 21:08:17,813 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.359064 Performance: 42.217 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 21:08:27,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 3840 100.32 -12749 10995 -23743 -23743 0.30422 0.47808 -0.051622 34268 2024-05-16 21:09:01,012 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.335223 Performance: 42.205 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:09:10,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 98.575 -12791 10804 -23595 -23595 0.30534 0.47883 -0.052708 34491 2024-05-16 21:09:45,307 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.342183 Performance: 42.187 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:09:51,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 3880 99.183 -13093 10871 -23964 -23964 0.30495 0.47847 -0.054251 34677 2024-05-16 21:10:25,931 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.369757 Performance: 42.189 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:10:31,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 101.24 -12808 11096 -23904 -23904 0.30596 0.48134 -0.055089 34890 2024-05-16 21:11:05,573 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.334732 Performance: 42.196 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:11:11,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 3920 99.686 -12909 10926 -23835 -23835 0.30887 0.48258 -0.057222 35065 2024-05-16 21:11:44,432 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.336749 Performance: 42.207 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 21:11:50,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 3940 98.238 -13107 10767 -23874 -23874 0.30945 0.4833 -0.056403 35243 2024-05-16 21:12:24,767 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.343177 Performance: 42.210 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 21:12:29,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 3960 99.154 -13013 10867 -23880 -23880 0.31042 0.48559 -0.057146 35408 2024-05-16 21:13:03,474 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.375309 Performance: 42.221 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 21:13:09,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 3980 100.91 -12723 11060 -23783 -23783 0.31188 0.48768 -0.057908 35592 2024-05-16 21:13:44,258 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.340188 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 21:13:50,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 100.99 -12895 11069 -23963 -23963 0.31387 0.49008 -0.057451 35749 2024-05-16 21:14:24,937 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.328801 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 21:14:32,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 4020 99.343 -13052 10888 -23940 -23940 0.31716 0.49336 -0.057937 35942 2024-05-16 21:15:05,100 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.332923 Performance: 42.227 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 21:15:11,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 4040 100.21 -12904 10983 -23887 -23887 0.31718 0.49575 -0.057679 36103 2024-05-16 21:15:46,150 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.362141 Performance: 42.227 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 21:15:52,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 4060 98.46 -13216 10791 -24007 -24007 0.31807 0.49681 -0.058099 36248 2024-05-16 21:16:26,688 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.379009 Performance: 42.229 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 21:16:32,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 4080 101.29 -12645 11102 -23747 -23747 0.3172 0.49927 -0.058032 36464 2024-05-16 21:17:07,149 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.334090 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 21:17:15,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 100.41 -12966 11006 -23972 -23972 0.31865 0.49982 -0.05787 36648 2024-05-16 21:17:48,906 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.333692 Performance: 42.227 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 21:17:58,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 4120 100.7 -12999 11037 -24036 -24036 0.32052 0.50311 -0.058594 36838 2024-05-16 21:18:31,138 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.335052 Performance: 42.220 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 21:19:05,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 4140 99.562 -12930 10912 -23842 -23842 0.32346 0.50644 -0.057046 37023 2024-05-16 21:19:39,243 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.331931 Performance: 42.086 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 21:19:44,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 4160 99.883 -12870 10947 -23817 -23817 0.32474 0.50743 -0.057679 37163 2024-05-16 21:20:18,154 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.357367 Performance: 42.096 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 21:20:23,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 100.99 -12828 11069 -23897 -23897 0.3271 0.50852 -0.059661 37294 2024-05-16 21:20:58,197 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.329290 Performance: 42.101 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 21:21:04,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 100.12 -13041 10973 -24013 -24013 0.32829 0.50934 -0.060861 37440 2024-05-16 21:21:37,741 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.356029 Performance: 42.109 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 21:21:43,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 99.3 -12714 10883 -23598 -23598 0.32956 0.51233 -0.060756 37644 2024-05-16 21:22:17,873 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.330844 Performance: 42.113 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 21:22:23,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 4240 98.695 -12986 10817 -23803 -23803 0.33091 0.51162 -0.06187 37790 2024-05-16 21:22:56,956 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.358532 Performance: 42.122 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 21:23:02,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 4260 100.04 -12977 10964 -23941 -23941 0.33173 0.51153 -0.063185 37998 2024-05-16 21:23:38,019 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.332301 Performance: 42.122 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 21:23:43,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 4280 100.03 -12826 10963 -23789 -23789 0.33269 0.51376 -0.063051 38193 2024-05-16 21:24:17,008 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.346343 Performance: 42.132 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 21:24:23,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 99.062 -12884 10857 -23741 -23741 0.33597 0.51618 -0.064461 38350 2024-05-16 21:24:56,600 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.333572 Performance: 42.139 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 21:25:00,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 4320 99.025 -12984 10853 -23837 -23837 0.339 0.51847 -0.064499 38531 2024-05-16 21:25:35,422 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.356734 Performance: 42.149 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 21:25:39,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 4340 99.854 -12889 10944 -23833 -23833 0.34149 0.52075 -0.064651 38703 2024-05-16 21:26:14,364 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.332087 Performance: 42.159 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:26:21,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 4360 100.77 -12779 11044 -23823 -23823 0.34311 0.52256 -0.06287 38868 2024-05-16 21:26:55,351 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.356249 Performance: 42.159 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:27:00,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 4380 99.676 -13104 10925 -24028 -24028 0.34303 0.5254 -0.061851 39011 2024-05-16 21:27:35,063 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.334099 Performance: 42.165 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:27:40,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 99.477 -12987 10903 -23890 -23890 0.34549 0.52736 -0.060842 39218 2024-05-16 21:28:14,289 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.350481 Performance: 42.173 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:28:20,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 4420 99.528 -13001 10908 -23909 -23909 0.34827 0.52881 -0.061489 39422 2024-05-16 21:28:55,869 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.333906 Performance: 42.170 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:29:01,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 4440 99.833 -12851 10942 -23793 -23793 0.3512 0.53024 -0.060689 39574 2024-05-16 21:29:35,873 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.351215 Performance: 42.174 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:29:42,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 4460 101.01 -12758 11071 -23828 -23828 0.35514 0.53331 -0.06067 39768 2024-05-16 21:30:16,482 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.331992 Performance: 42.176 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:30:21,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 4480 100.19 -13024 10980 -24005 -24005 0.35736 0.53439 -0.06168 39886 2024-05-16 21:30:54,760 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.329566 Performance: 42.188 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:31:05,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 99.944 -13035 10954 -23989 -23989 0.35968 0.53746 -0.061908 40085 2024-05-16 21:31:40,725 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.328803 Performance: 42.166 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:31:47,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 4520 99.531 -13125 10909 -24034 -24034 0.36143 0.54005 -0.063508 40294 2024-05-16 21:32:20,849 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.334724 Performance: 42.170 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:32:25,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 4540 99.471 -13056 10902 -23958 -23958 0.36216 0.5431 -0.065204 40511 2024-05-16 21:33:02,849 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.352766 Performance: 42.165 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:33:10,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 100.3 -12826 10993 -23818 -23818 0.36318 0.54573 -0.066728 40709 2024-05-16 21:33:43,999 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.345314 Performance: 42.164 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:33:51,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 4580 99.683 -12781 10925 -23706 -23706 0.36353 0.54575 -0.067299 40892 2024-05-16 21:34:25,561 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.334846 Performance: 42.162 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:34:31,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 99.019 -13058 10853 -23911 -23911 0.36553 0.54738 -0.068928 41061 2024-05-16 21:35:14,412 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.330709 Performance: 42.127 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 21:35:20,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 4620 100.03 -13002 10964 -23966 -23966 0.3673 0.54875 -0.072976 41217 2024-05-16 21:35:53,753 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.328774 Performance: 42.134 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 21:35:58,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 101.47 -12691 11121 -23813 -23813 0.3684 0.5515 -0.075861 41363 2024-05-16 21:36:32,630 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.353118 Performance: 42.143 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 21:36:38,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 4660 99.657 -12698 10923 -23620 -23620 0.37049 0.55287 -0.077833 41575 2024-05-16 21:37:11,572 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.330426 Performance: 42.152 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 21:37:18,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 99.732 -12814 10931 -23745 -23745 0.37322 0.55456 -0.078481 41746 2024-05-16 21:37:52,283 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.359818 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 21:37:58,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 99.904 -12906 10950 -23855 -23855 0.3753 0.55531 -0.079662 41945 2024-05-16 21:38:31,928 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.328790 Performance: 42.160 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:38:37,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 4720 100.88 -12775 11057 -23832 -23832 0.37766 0.55655 -0.080881 42123 2024-05-16 21:39:13,222 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.371699 Performance: 42.158 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:39:17,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 98.894 -12882 10839 -23721 -23721 0.37895 0.55786 -0.078747 42331 2024-05-16 21:39:52,198 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.333755 Performance: 42.167 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:39:58,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 4760 101.33 -12592 11106 -23698 -23698 0.37975 0.56178 -0.078214 42528 2024-05-16 21:40:33,795 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.341941 Performance: 42.164 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:40:39,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 4780 99.579 -12615 10914 -23529 -23529 0.3804 0.56369 -0.078319 42747 2024-05-16 21:41:14,408 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.360761 Performance: 42.166 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:41:21,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 99.098 -12810 10861 -23671 -23671 0.38172 0.56621 -0.078042 42948 2024-05-16 21:41:54,404 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.358310 Performance: 42.170 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:42:00,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 4820 100.93 -12904 11062 -23966 -23966 0.38616 0.56784 -0.079776 43094 2024-05-16 21:42:34,873 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.333661 Performance: 42.172 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:42:39,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 99.592 -12849 10915 -23765 -23765 0.38808 0.5706 -0.080481 43269 2024-05-16 21:43:14,705 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.348228 Performance: 42.177 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:43:20,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 4860 100.42 -12829 11006 -23835 -23835 0.38901 0.57163 -0.082843 43464 2024-05-16 21:43:53,603 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.336722 Performance: 42.186 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:43:59,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 4880 99.622 -12924 10919 -23842 -23842 0.3893 0.57351 -0.083671 43625 2024-05-16 21:44:33,904 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.378134 Performance: 42.189 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:44:42,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 99.058 -13068 10857 -23925 -23925 0.39116 0.57451 -0.084376 43794 2024-05-16 21:45:16,568 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.343955 Performance: 42.181 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:45:22,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 4920 99.152 -13027 10867 -23894 -23894 0.39175 0.57561 -0.085433 43968 2024-05-16 21:45:57,930 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.334155 Performance: 42.180 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:46:03,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 4940 99.621 -12958 10919 -23876 -23876 0.39463 0.5779 -0.084119 44143 2024-05-16 21:46:38,061 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.379042 Performance: 42.183 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:46:42,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 4960 100.1 -12918 10971 -23889 -23889 0.39616 0.58164 -0.08269 44312 2024-05-16 21:47:17,466 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.330481 Performance: 42.190 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:47:23,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 4980 99.691 -12978 10926 -23904 -23904 0.39713 0.58224 -0.082643 44500 2024-05-16 21:47:56,631 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.331633 Performance: 42.197 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:48:02,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 98.71 -13091 10819 -23910 -23910 0.39758 0.58358 -0.081452 44668 2024-05-16 21:48:39,703 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.338286 Performance: 42.188 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 21:48:44,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 5020 99.686 -12958 10926 -23883 -23883 0.40011 0.58651 -0.081243 44856 2024-05-16 21:49:18,703 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.333491 Performance: 42.196 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:49:24,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 5040 99.751 -12893 10933 -23825 -23825 0.40176 0.58868 -0.083471 45077 2024-05-16 21:49:57,650 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.346875 Performance: 42.205 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:50:07,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 5060 99.308 -13098 10884 -23982 -23982 0.40427 0.59068 -0.081871 45235 2024-05-16 21:50:41,761 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.328588 Performance: 42.192 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:50:47,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 5080 100.7 -12841 11037 -23878 -23878 0.40779 0.59295 -0.081262 45422 2024-05-16 21:51:20,633 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.350073 Performance: 42.200 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:51:26,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 98.876 -12810 10837 -23647 -23647 0.4109 0.59234 -0.081795 45659 2024-05-16 21:52:01,244 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.332825 Performance: 42.202 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:52:07,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 5120 100.35 -12918 10998 -23916 -23916 0.41196 0.59238 -0.0845 45795 2024-05-16 21:52:40,710 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.343845 Performance: 42.207 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 21:52:47,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 101.32 -12292 11105 -23397 -23397 0.41431 0.59464 -0.084795 46034 2024-05-16 21:53:21,552 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.328429 Performance: 42.208 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 21:53:27,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 100.81 -12598 11049 -23646 -23646 0.41691 0.59455 -0.084062 46142 2024-05-16 21:54:03,045 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.341202 Performance: 42.206 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:54:13,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 5180 98.804 -12794 10829 -23623 -23623 0.41936 0.59645 -0.084119 46294 2024-05-16 21:54:47,841 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.356922 Performance: 42.190 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 21:55:00,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 99.696 -12987 10927 -23914 -23914 0.42254 0.5968 -0.083957 46411 2024-05-16 21:55:34,299 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.326723 Performance: 42.169 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 21:55:48,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 5220 101.44 -12585 11118 -23703 -23703 0.4246 0.59792 -0.0837 46606 2024-05-16 21:56:27,536 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.358258 Performance: 42.121 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 21:56:38,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 5240 100.76 -12409 11043 -23452 -23452 0.42688 0.60064 -0.084329 46797 2024-05-16 21:57:14,946 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.384155 Performance: 42.096 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 21:57:21,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 5260 100.72 -12205 11039 -23244 -23244 0.43006 0.60275 -0.083871 47018 2024-05-16 21:57:55,370 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.354372 Performance: 42.098 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 21:57:59,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 5280 100.37 -12400 11001 -23401 -23401 0.43336 0.60297 -0.083757 47193 2024-05-16 21:58:34,370 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.339937 Performance: 42.106 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 21:58:39,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 99.36 -12605 10890 -23495 -23495 0.43561 0.60556 -0.084262 47348 2024-05-16 21:59:14,287 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.363490 Performance: 42.110 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 21:59:17,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 5320 101.07 -12401 11077 -23478 -23478 0.43949 0.60682 -0.085452 47514 2024-05-16 21:59:54,286 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.348093 Performance: 42.114 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 21:59:59,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 98.221 -12722 10765 -23487 -23487 0.4398 0.60967 -0.085605 47710 2024-05-16 22:00:33,708 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.347662 Performance: 42.121 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:00:39,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 99.25 -12677 10878 -23555 -23555 0.44235 0.6108 -0.086748 47896 2024-05-16 22:01:13,892 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.329396 Performance: 42.124 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:01:25,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 5380 101.4 -12343 11114 -23457 -23457 0.44521 0.61424 -0.086081 48084 2024-05-16 22:01:58,301 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.356649 Performance: 42.111 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:02:05,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 100.8 -12402 11048 -23450 -23450 0.44595 0.61466 -0.086291 48320 2024-05-16 22:02:39,825 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.330461 Performance: 42.109 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:02:46,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 5420 99.703 -12497 10928 -23425 -23425 0.44776 0.61711 -0.087205 48502 2024-05-16 22:03:23,103 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.380298 Performance: 42.101 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 22:03:33,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 5440 99.233 -12400 10876 -23276 -23276 0.44991 0.61883 -0.0885 48648 2024-05-16 22:04:07,770 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.350606 Performance: 42.087 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 22:04:13,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 5460 99.493 -12595 10905 -23500 -23500 0.45027 0.62004 -0.090215 48806 2024-05-16 22:04:48,617 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.335126 Performance: 42.088 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 22:04:54,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 5480 100.42 -12447 11006 -23453 -23453 0.4537 0.62308 -0.090767 49002 2024-05-16 22:05:27,348 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.329492 Performance: 42.096 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 22:05:31,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 102.4 -12217 11223 -23440 -23440 0.45529 0.62506 -0.091243 49173 2024-05-16 22:06:08,453 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.354584 Performance: 42.096 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 22:06:14,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 5520 99.223 -12734 10875 -23609 -23609 0.45713 0.62708 -0.091634 49340 2024-05-16 22:06:47,093 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.351281 Performance: 42.105 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:06:52,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 100.12 -12310 10974 -23284 -23284 0.45766 0.62924 -0.092177 49556 2024-05-16 22:07:29,213 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.360592 Performance: 42.101 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-16 22:07:34,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 100.36 -12290 10999 -23289 -23289 0.45806 0.6316 -0.093586 49740 2024-05-16 22:08:09,001 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.339224 Performance: 42.106 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:08:14,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 5580 100.17 -12595 10979 -23574 -23574 0.45843 0.63266 -0.093777 49897 2024-05-16 22:08:47,687 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.333209 Performance: 42.114 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:08:53,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 101.62 -12245 11138 -23383 -23383 0.45919 0.63253 -0.093796 50065 2024-05-16 22:09:28,624 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.340269 Performance: 42.115 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:09:35,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 5620 100.1 -12412 10971 -23383 -23383 0.46355 0.63465 -0.0933 50266 2024-05-16 22:10:09,275 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.356714 Performance: 42.116 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:10:14,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 5640 100.66 -12330 11032 -23362 -23362 0.46443 0.63536 -0.094129 50400 2024-05-16 22:10:49,273 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.349651 Performance: 42.120 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:10:55,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 99.785 -12275 10937 -23211 -23211 0.46765 0.63731 -0.095453 50606 2024-05-16 22:11:30,508 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.352701 Performance: 42.119 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:11:35,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 5680 101.6 -12080 11136 -23216 -23216 0.4706 0.64011 -0.093605 50800 2024-05-16 22:12:09,776 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.337873 Performance: 42.125 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:12:15,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 98.995 -12372 10850 -23222 -23222 0.47384 0.64382 -0.09391 50966 2024-05-16 22:12:49,078 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.338004 Performance: 42.132 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:12:54,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 5720 100 -12123 10960 -23084 -23084 0.47523 0.64674 -0.094691 51108 2024-05-16 22:13:30,511 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.352989 Performance: 42.130 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:13:36,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 5740 99.166 -12248 10869 -23117 -23117 0.47787 0.64838 -0.096577 51244 2024-05-16 22:14:10,734 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.354930 Performance: 42.133 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:14:15,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 5760 98.794 -12150 10828 -22978 -22978 0.48048 0.6507 -0.098463 51431 2024-05-16 22:14:50,198 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.334065 Performance: 42.138 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 22:14:54,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 5780 100.26 -12215 10988 -23203 -23203 0.48256 0.65182 -0.098787 51597 2024-05-16 22:15:31,853 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.378746 Performance: 42.136 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:15:36,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 102.03 -12298 11182 -23480 -23480 0.48502 0.65489 -0.10119 51731 2024-05-16 22:16:10,020 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.334150 Performance: 42.146 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:16:15,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 5820 101.68 -12358 11145 -23503 -23503 0.48511 0.65569 -0.10225 51956 2024-05-16 22:16:48,786 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.352780 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:16:53,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 100.79 -12183 11047 -23230 -23230 0.48658 0.65756 -0.10191 52119 2024-05-16 22:17:28,596 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.334824 Performance: 42.158 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:17:33,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 99.802 -12378 10938 -23317 -23317 0.48879 0.66042 -0.099663 52264 2024-05-16 22:18:10,285 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.342248 Performance: 42.156 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:18:18,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 5880 100.21 -12403 10983 -23386 -23386 0.49068 0.66238 -0.099101 52463 2024-05-16 22:18:51,825 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.333610 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:18:57,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 101.14 -12527 11085 -23611 -23611 0.49163 0.66278 -0.099815 52651 2024-05-16 22:19:43,144 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.336783 Performance: 42.118 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:19:48,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 5920 99.048 -12715 10856 -23570 -23570 0.49469 0.66343 -0.099968 52781 2024-05-16 22:20:22,903 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.363802 Performance: 42.122 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:20:28,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 5940 99.555 -12715 10911 -23627 -23627 0.49549 0.66312 -0.10145 52956 2024-05-16 22:21:04,152 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.338238 Performance: 42.122 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:21:10,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 5960 99.701 -12613 10927 -23541 -23541 0.49549 0.6648 -0.10353 53148 2024-05-16 22:21:43,337 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.357749 Performance: 42.128 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:21:48,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 5980 100.16 -12600 10977 -23577 -23577 0.49732 0.66684 -0.10521 53299 2024-05-16 22:22:23,091 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.336038 Performance: 42.132 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:22:29,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 98.841 -12587 10833 -23420 -23420 0.49993 0.66868 -0.10679 53561 2024-05-16 22:23:04,114 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.345076 Performance: 42.132 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:23:10,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 6020 100.55 -12710 11021 -23731 -23731 0.50113 0.67198 -0.10633 53652 2024-05-16 22:23:45,073 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.362789 Performance: 42.132 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:23:51,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 99.256 -12824 10879 -23703 -23703 0.50239 0.67208 -0.10625 53853 2024-05-16 22:24:25,538 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.338634 Performance: 42.134 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:24:30,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 6060 98.859 -12821 10835 -23656 -23656 0.50314 0.67378 -0.10633 54043 2024-05-16 22:25:04,588 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.340194 Performance: 42.141 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 22:25:10,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 6080 100.11 -12866 10972 -23839 -23839 0.50677 0.67512 -0.1069 54175 2024-05-16 22:25:45,605 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.340272 Performance: 42.141 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 22:25:51,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 101.39 -12797 11112 -23909 -23909 0.50719 0.67726 -0.10572 54328 2024-05-16 22:26:28,524 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.351366 Performance: 42.134 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:26:37,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 6120 101.1 -12523 11081 -23603 -23603 0.50957 0.67884 -0.10623 54502 2024-05-16 22:27:10,587 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.329446 Performance: 42.131 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:27:16,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 6140 98.88 -12974 10837 -23811 -23811 0.5106 0.68136 -0.10631 54654 2024-05-16 22:27:52,715 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.354504 Performance: 42.127 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:27:59,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 6160 100.33 -12828 10997 -23825 -23825 0.51092 0.68311 -0.10698 54830 2024-05-16 22:28:33,286 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.356983 Performance: 42.129 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:28:39,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 6180 102.22 -12485 11204 -23689 -23689 0.51216 0.68438 -0.10778 55009 2024-05-16 22:29:14,597 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.335263 Performance: 42.128 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:29:20,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 100.38 -12719 11001 -23720 -23720 0.5131 0.68674 -0.10675 55218 2024-05-16 22:29:53,787 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.329861 Performance: 42.134 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:29:59,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 6220 101.68 -12607 11144 -23751 -23751 0.51531 0.68678 -0.10605 55369 2024-05-16 22:30:32,224 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.326451 Performance: 42.142 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 22:30:41,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 100.75 -12834 11043 -23876 -23876 0.51611 0.68785 -0.1065 55532 2024-05-16 22:31:14,429 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.327181 Performance: 42.138 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 22:31:18,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 6260 101.15 -12780 11086 -23866 -23866 0.51879 0.68964 -0.10816 55709 2024-05-16 22:31:56,105 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.340410 Performance: 42.136 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:32:01,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 6280 98.738 -13107 10822 -23929 -23929 0.52082 0.69093 -0.10812 55868 2024-05-16 22:32:34,481 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.341924 Performance: 42.145 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:32:40,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 101.81 -12507 11158 -23665 -23665 0.52292 0.69206 -0.10805 56054 2024-05-16 22:33:14,751 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.347673 Performance: 42.147 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:33:20,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 6320 100.69 -12833 11036 -23869 -23869 0.52409 0.69263 -0.1066 56229 2024-05-16 22:33:54,400 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.336729 Performance: 42.151 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:34:00,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 99.19 -12923 10871 -23794 -23794 0.52584 0.6944 -0.10509 56427 2024-05-16 22:34:34,248 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.359706 Performance: 42.155 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:34:40,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 6360 99.807 -12933 10939 -23872 -23872 0.53007 0.69787 -0.10511 56564 2024-05-16 22:35:14,965 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.330618 Performance: 42.156 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:35:19,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 6380 101.68 -12732 11144 -23876 -23876 0.53181 0.7001 -0.10655 56787 2024-05-16 22:36:00,003 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.411028 Performance: 42.143 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:36:04,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 99.637 -12928 10920 -23848 -23848 0.53253 0.70193 -0.10616 56960 2024-05-16 22:36:38,717 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.350429 Performance: 42.150 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:36:43,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 6420 100.73 -13164 11040 -24204 -24204 0.53383 0.70381 -0.10555 57134 2024-05-16 22:37:19,033 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.349610 Performance: 42.153 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:37:25,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 99.399 -13329 10894 -24224 -24224 0.53407 0.70709 -0.10561 57318 2024-05-16 22:37:59,286 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.334796 Performance: 42.155 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:38:05,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 6460 100.16 -13147 10978 -24125 -24125 0.53569 0.71075 -0.10383 57512 2024-05-16 22:38:40,430 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.330237 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:38:45,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 6480 99.502 -13333 10906 -24238 -24238 0.53675 0.7125 -0.10503 57654 2024-05-16 22:39:19,762 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.356954 Performance: 42.160 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:39:25,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 100.06 -13160 10966 -24127 -24127 0.53778 0.71353 -0.10279 57840 2024-05-16 22:39:58,670 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.334892 Performance: 42.166 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:40:04,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 6520 99.931 -13125 10953 -24077 -24077 0.53924 0.71486 -0.10403 57999 2024-05-16 22:40:38,873 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.356241 Performance: 42.169 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:40:45,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 6540 99.982 -13314 10958 -24272 -24272 0.54163 0.71681 -0.10392 58194 2024-05-16 22:41:19,795 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.328885 Performance: 42.169 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:41:39,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 98.671 -13405 10814 -24219 -24219 0.5443 0.71762 -0.1045 58387 2024-05-16 22:42:13,719 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.327191 Performance: 42.128 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:42:19,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 6580 99.402 -13023 10895 -23918 -23918 0.54655 0.7208 -0.10317 58577 2024-05-16 22:42:54,479 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.347533 Performance: 42.129 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:43:04,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 99.291 -12777 10882 -23660 -23660 0.54835 0.7234 -0.10309 58758 2024-05-16 22:43:37,458 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.344336 Performance: 42.123 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:43:45,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 6620 99.119 -12944 10864 -23807 -23807 0.54891 0.72587 -0.10142 58960 2024-05-16 22:44:21,564 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.333646 Performance: 42.114 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:44:26,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 100.41 -12676 11005 -23681 -23681 0.55077 0.72701 -0.10176 59171 2024-05-16 22:45:01,125 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.330459 Performance: 42.118 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:45:07,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 6660 99.52 -12741 10907 -23648 -23648 0.55216 0.72894 -0.10071 59330 2024-05-16 22:45:42,426 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.364660 Performance: 42.117 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-16 22:45:47,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 6680 99.978 -12877 10958 -23834 -23834 0.55392 0.72963 -0.10194 59503 2024-05-16 22:46:21,329 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.341784 Performance: 42.124 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:46:27,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 100.2 -12911 10982 -23893 -23893 0.55561 0.73006 -0.1031 59651 2024-05-16 22:47:01,257 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.377797 Performance: 42.127 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:47:06,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 6720 99.465 -12826 10902 -23728 -23728 0.55504 0.73254 -0.10166 59839 2024-05-16 22:47:40,800 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.337210 Performance: 42.132 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:47:48,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 98.957 -13150 10846 -23996 -23996 0.55711 0.73207 -0.10233 59955 2024-05-16 22:48:22,429 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.370885 Performance: 42.130 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:48:27,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 6760 99.289 -12815 10882 -23697 -23697 0.55843 0.73358 -0.10324 60208 2024-05-16 22:49:01,869 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.355156 Performance: 42.135 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-16 22:49:07,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 6780 100.31 -12851 10994 -23846 -23846 0.5559 0.73611 -0.10322 60378 2024-05-16 22:49:41,187 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.428477 Performance: 42.140 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 22:49:47,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 99.391 -13032 10893 -23925 -23925 0.55641 0.73663 -0.10481 60588 2024-05-16 22:50:21,779 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.334555 Performance: 42.141 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 22:50:27,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 6820 100.89 -12812 11058 -23869 -23869 0.55843 0.73899 -0.10524 60750 2024-05-16 22:51:03,025 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.330327 Performance: 42.140 ns/day 0.570 hours/ns 2.439 steps/s 2024-05-16 22:51:08,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 6840 100.11 -12821 10972 -23793 -23793 0.56102 0.74045 -0.10408 60875 2024-05-16 22:51:41,226 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.335801 Performance: 42.149 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:51:47,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 6860 101.38 -12686 11111 -23797 -23797 0.56216 0.74192 -0.10536 61083 2024-05-16 22:52:20,449 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.334470 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-16 22:52:26,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 6880 99.106 -12878 10862 -23740 -23740 0.56571 0.74409 -0.10572 61313 2024-05-16 22:52:59,616 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.363870 Performance: 42.159 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:53:05,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 100.52 -12746 11017 -23763 -23763 0.56851 0.74452 -0.1059 61485 2024-05-16 22:53:41,304 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.328919 Performance: 42.157 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:53:46,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 6920 99.46 -12764 10901 -23665 -23665 0.57077 0.7473 -0.10736 61720 2024-05-16 22:54:19,180 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.339618 Performance: 42.166 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:54:23,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 6940 99.856 -12715 10944 -23659 -23659 0.57276 0.74808 -0.10926 61908 2024-05-16 22:54:59,475 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.339581 Performance: 42.168 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:55:05,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 6960 99.341 -12671 10888 -23559 -23559 0.57521 0.75035 -0.10968 62047 2024-05-16 22:55:40,379 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.346409 Performance: 42.169 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:55:47,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 6980 100 -12687 10960 -23647 -23647 0.58009 0.75418 -0.11069 62211 2024-05-16 22:56:22,622 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.355251 Performance: 42.165 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:56:29,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 98.751 -12727 10823 -23550 -23550 0.58303 0.75494 -0.11105 62403 2024-05-16 22:57:02,741 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.332330 Performance: 42.168 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:57:08,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 7020 99.61 -12606 10917 -23523 -23523 0.58495 0.75834 -0.10957 62588 2024-05-16 22:57:46,121 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.373695 Performance: 42.161 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:57:51,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 99.566 -12782 10913 -23694 -23694 0.58567 0.75745 -0.10749 62765 2024-05-16 22:58:24,539 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.331767 Performance: 42.168 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:58:30,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 7060 98.995 -12881 10850 -23731 -23731 0.58615 0.75776 -0.10667 62931 2024-05-16 22:59:04,983 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.342727 Performance: 42.170 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-16 22:59:10,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 100.14 -12724 10976 -23700 -23700 0.58864 0.75875 -0.10606 63154 2024-05-16 22:59:44,494 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.393695 Performance: 42.174 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 22:59:49,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 99.403 -12745 10895 -23640 -23640 0.58979 0.76094 -0.10534 63361 2024-05-16 23:00:24,070 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.336609 Performance: 42.178 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 23:00:29,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 7120 102 -12525 11179 -23703 -23703 0.58997 0.76269 -0.1061 63551 2024-05-16 23:01:02,409 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.337157 Performance: 42.185 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 23:01:06,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 7140 99.675 -12902 10924 -23827 -23827 0.59097 0.7637 -0.1065 63744 2024-05-16 23:01:41,255 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.380303 Performance: 42.192 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:01:47,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 99.177 -12729 10870 -23599 -23599 0.5934 0.76572 -0.10843 63927 2024-05-16 23:02:20,674 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.334391 Performance: 42.196 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:02:26,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 7180 99.115 -12743 10863 -23606 -23606 0.5956 0.7685 -0.10843 64127 2024-05-16 23:03:02,925 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.382038 Performance: 42.192 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:03:09,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 100.59 -12512 11025 -23537 -23537 0.59588 0.77174 -0.10955 64309 2024-05-16 23:03:43,129 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.347653 Performance: 42.194 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:03:48,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 7220 100.25 -12537 10988 -23525 -23525 0.59777 0.77266 -0.10985 64509 2024-05-16 23:04:23,814 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.328808 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:04:31,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 7240 99.687 -12876 10926 -23802 -23802 0.60152 0.77517 -0.11113 64642 2024-05-16 23:05:05,593 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.331528 Performance: 42.193 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:05:12,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 7260 99.917 -12554 10951 -23505 -23505 0.604 0.77767 -0.11064 64873 2024-05-16 23:05:46,475 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.361938 Performance: 42.193 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:05:52,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 99.467 -12772 10902 -23673 -23673 0.60515 0.77905 -0.11075 65093 2024-05-16 23:06:27,718 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.332590 Performance: 42.192 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:06:32,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 100.49 -12605 11014 -23619 -23619 0.60701 0.7803 -0.1106 65261 2024-05-16 23:07:06,956 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.347559 Performance: 42.197 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:07:12,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 7320 100.06 -12712 10967 -23678 -23678 0.60944 0.78086 -0.1113 65405 2024-05-16 23:07:48,565 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.342450 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:07:54,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 7340 98.385 -12909 10783 -23693 -23693 0.61013 0.7825 -0.11155 65643 2024-05-16 23:08:27,079 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.347892 Performance: 42.202 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:08:32,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 7360 101.52 -12539 11127 -23666 -23666 0.61188 0.78591 -0.11166 65824 2024-05-16 23:09:06,608 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.365639 Performance: 42.206 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:09:15,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 7380 98.916 -12919 10841 -23761 -23761 0.61291 0.78683 -0.11191 65990 2024-05-16 23:09:50,380 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.329988 Performance: 42.198 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:09:55,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 99.869 -12699 10946 -23645 -23645 0.61432 0.78761 -0.11187 66187 2024-05-16 23:10:28,802 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.334205 Performance: 42.205 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:10:33,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 100.92 -12705 11060 -23766 -23766 0.61481 0.78961 -0.11115 66318 2024-05-16 23:11:08,766 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.354241 Performance: 42.208 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 23:11:14,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 7440 100.51 -12424 11016 -23441 -23441 0.61725 0.7917 -0.10995 66499 2024-05-16 23:11:47,550 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.337180 Performance: 42.214 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 23:11:54,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 99.488 -12714 10904 -23618 -23618 0.62019 0.79487 -0.11127 66690 2024-05-16 23:12:28,733 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.344083 Performance: 42.213 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 23:12:35,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 7480 100.64 -12760 11030 -23790 -23790 0.62291 0.79643 -0.11183 66838 2024-05-16 23:13:09,437 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.343411 Performance: 42.214 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 23:13:13,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 100.58 -12414 11024 -23438 -23438 0.62472 0.79847 -0.11206 67066 2024-05-16 23:13:48,925 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.354371 Performance: 42.218 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 23:13:55,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 7520 98.999 -12591 10850 -23441 -23441 0.62442 0.79978 -0.11213 67211 2024-05-16 23:14:29,205 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.330666 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 23:14:38,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 101.28 -12248 11100 -23349 -23349 0.62541 0.80245 -0.11086 67411 2024-05-16 23:15:13,643 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.332306 Performance: 42.210 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 23:15:33,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 7560 101.7 -12340 11146 -23486 -23486 0.62785 0.80527 -0.11089 67586 2024-05-16 23:16:06,361 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.333512 Performance: 42.178 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 23:16:10,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 100.76 -12467 11043 -23510 -23510 0.62877 0.8081 -0.11071 67763 2024-05-16 23:16:47,204 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.345770 Performance: 42.178 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 23:16:52,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 101.46 -12323 11120 -23443 -23443 0.63011 0.81088 -0.11111 67950 2024-05-16 23:17:26,937 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.360503 Performance: 42.182 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 23:17:31,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 7620 100.05 -12426 10966 -23392 -23392 0.63219 0.81402 -0.11128 68124 2024-05-16 23:18:06,617 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.329387 Performance: 42.185 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 23:18:13,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 7640 100.19 -12571 10981 -23553 -23553 0.63333 0.81542 -0.11132 68273 2024-05-16 23:18:46,509 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.329078 Performance: 42.188 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-16 23:18:52,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 99.317 -12589 10885 -23474 -23474 0.63516 0.81621 -0.11022 68440 2024-05-16 23:19:25,293 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.329325 Performance: 42.194 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:19:30,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 7680 101.23 -12355 11095 -23450 -23450 0.63746 0.81746 -0.11118 68596 2024-05-16 23:20:04,931 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.359248 Performance: 42.197 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:20:09,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 100.92 -12519 11061 -23579 -23579 0.64042 0.81883 -0.11105 68757 2024-05-16 23:20:44,160 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.331236 Performance: 42.202 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:20:50,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 7720 99.894 -12584 10948 -23532 -23532 0.64251 0.81959 -0.11018 68916 2024-05-16 23:21:25,318 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.355173 Performance: 42.201 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:21:31,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 7740 99.457 -12384 10901 -23285 -23285 0.64575 0.82039 -0.11016 69133 2024-05-16 23:22:05,415 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.330967 Performance: 42.204 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:22:15,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 7760 101.67 -12411 11143 -23554 -23554 0.64679 0.82229 -0.10919 69304 2024-05-16 23:22:50,087 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.330307 Performance: 42.194 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:22:56,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 99.903 -12541 10949 -23491 -23491 0.64886 0.82214 -0.10816 69501 2024-05-16 23:23:30,241 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.348292 Performance: 42.196 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:23:37,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 99.589 -12646 10915 -23561 -23561 0.65049 0.82361 -0.10804 69673 2024-05-16 23:24:12,368 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.336372 Performance: 42.193 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:24:18,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 7820 99.255 -12677 10878 -23556 -23556 0.65207 0.82705 -0.10894 69851 2024-05-16 23:24:51,449 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.375836 Performance: 42.198 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:24:57,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 7840 99.479 -12715 10903 -23618 -23618 0.65259 0.82869 -0.11027 70009 2024-05-16 23:25:32,051 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.328545 Performance: 42.199 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:25:40,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 7860 98.536 -12920 10800 -23720 -23720 0.65417 0.83064 -0.11172 70165 2024-05-16 23:26:13,902 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.335268 Performance: 42.196 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:26:19,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 7880 99.959 -12987 10956 -23943 -23943 0.65524 0.83205 -0.11277 70312 2024-05-16 23:26:54,246 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.361029 Performance: 42.198 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:27:00,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 103.78 -12324 11374 -23699 -23699 0.65569 0.83365 -0.11296 70512 2024-05-16 23:27:33,893 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.346757 Performance: 42.201 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:27:41,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 101.3 -12721 11102 -23823 -23823 0.65559 0.83429 -0.11193 70698 2024-05-16 23:28:15,113 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.343804 Performance: 42.200 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:28:19,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 98.542 -12911 10800 -23711 -23711 0.65729 0.83596 -0.11456 70894 2024-05-16 23:28:54,413 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.328905 Performance: 42.205 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-16 23:29:00,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 100.1 -12578 10971 -23549 -23549 0.65649 0.83578 -0.11597 71090 2024-05-16 23:29:33,277 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.373646 Performance: 42.210 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 23:29:38,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 7980 98.832 -12884 10832 -23716 -23716 0.65952 0.83814 -0.11763 71323 2024-05-16 23:30:13,653 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.329646 Performance: 42.212 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 23:30:18,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 99.438 -12886 10899 -23785 -23785 0.66137 0.84023 -0.12006 71448 2024-05-16 23:30:53,375 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.358583 Performance: 42.215 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-16 23:30:59,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 8020 100.62 -12746 11029 -23775 -23775 0.663 0.8437 -0.12115 71636 2024-05-16 23:31:32,825 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.336098 Performance: 42.218 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 23:31:38,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 8040 100.5 -12817 11015 -23832 -23832 0.66469 0.84437 -0.12063 71808 2024-05-16 23:32:12,847 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.352337 Performance: 42.221 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-16 23:32:18,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 99.185 -13006 10871 -23877 -23877 0.66575 0.84584 -0.1209 71997 2024-05-16 23:32:51,635 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.327869 Performance: 42.226 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:32:57,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 8080 99.94 -12946 10954 -23899 -23899 0.66636 0.84919 -0.12124 72162 2024-05-16 23:33:30,900 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.339391 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:33:36,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 100.77 -12910 11044 -23954 -23954 0.66899 0.85071 -0.12313 72331 2024-05-16 23:34:11,473 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.333665 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:34:17,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 8120 101.31 -12981 11104 -24085 -24085 0.67162 0.85262 -0.12362 72461 2024-05-16 23:34:51,060 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.350900 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:34:55,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 8140 99.097 -12981 10861 -23842 -23842 0.6739 0.85391 -0.12362 72724 2024-05-16 23:35:30,604 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.326779 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:35:35,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 98.386 -13108 10783 -23891 -23891 0.6763 0.85749 -0.12406 72890 2024-05-16 23:36:11,041 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.349913 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:36:15,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 8180 97.771 -13389 10716 -24105 -24105 0.67739 0.85967 -0.12397 73020 2024-05-16 23:36:50,504 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.329184 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:36:57,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 99.245 -12998 10877 -23876 -23876 0.68221 0.86222 -0.12589 73258 2024-05-16 23:37:33,902 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.378802 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:37:39,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 8220 99.886 -13056 10948 -24004 -24004 0.68189 0.8654 -0.12603 73417 2024-05-16 23:38:13,479 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.346919 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:38:18,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 8240 100.45 -13091 11009 -24101 -24101 0.68347 0.86637 -0.12645 73567 2024-05-16 23:38:52,418 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.326301 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:38:57,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 100.74 -12925 11042 -23966 -23966 0.68515 0.86853 -0.12648 73763 2024-05-16 23:39:32,821 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.369222 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:39:38,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 8280 99.065 -12966 10858 -23824 -23824 0.6866 0.871 -0.12768 73927 2024-05-16 23:40:12,367 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.335171 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:40:19,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 99.491 -13103 10904 -24007 -24007 0.69031 0.87299 -0.12911 74115 2024-05-16 23:40:53,788 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.375612 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:41:00,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 8320 100.25 -12704 10987 -23691 -23691 0.69162 0.87614 -0.12953 74312 2024-05-16 23:41:34,721 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.334521 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:41:39,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 8340 98.57 -12840 10803 -23644 -23644 0.69349 0.87813 -0.13018 74514 2024-05-16 23:42:14,516 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.356713 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:42:19,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 8360 100.29 -12919 10992 -23911 -23911 0.69512 0.87969 -0.1306 74673 2024-05-16 23:42:54,653 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.351698 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:43:00,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 8380 100.83 -12731 11051 -23782 -23782 0.69762 0.88024 -0.12985 74876 2024-05-16 23:43:34,657 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.334371 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:43:39,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 99.288 -12778 10882 -23660 -23660 0.69958 0.88371 -0.13121 75071 2024-05-16 23:44:13,240 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.341771 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-16 23:44:24,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 8420 99.407 -13063 10895 -23958 -23958 0.70048 0.88723 -0.13289 75280 2024-05-16 23:44:57,834 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.334182 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:45:03,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 8440 100.53 -12868 11018 -23886 -23886 0.70231 0.8881 -0.13235 75441 2024-05-16 23:45:38,812 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.384739 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:45:44,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 8460 98.963 -12883 10846 -23729 -23729 0.70304 0.88954 -0.13307 75617 2024-05-16 23:46:18,676 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.370230 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:46:23,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 8480 99.01 -12997 10852 -23849 -23849 0.70592 0.89058 -0.13349 75818 2024-05-16 23:47:08,280 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.335242 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:47:13,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 100.99 -12862 11068 -23930 -23930 0.70751 0.89236 -0.1327 75979 2024-05-16 23:47:46,636 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.353164 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:47:52,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 100.61 -12781 11027 -23808 -23808 0.71021 0.89357 -0.13296 76150 2024-05-16 23:48:27,568 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.331630 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:48:34,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 8540 99.911 -13141 10950 -24091 -24091 0.71419 0.89472 -0.13277 76348 2024-05-16 23:49:07,872 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.336061 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:49:12,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 8560 99.011 -13174 10852 -24025 -24025 0.71636 0.89517 -0.13319 76550 2024-05-16 23:49:50,769 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.336551 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:49:56,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 8580 99.968 -12909 10957 -23865 -23865 0.72 0.89605 -0.13321 76755 2024-05-16 23:50:29,866 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.337624 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:50:35,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 99.488 -13133 10904 -24037 -24037 0.72178 0.89683 -0.13347 76927 2024-05-16 23:51:10,139 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.353957 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:51:15,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 8620 98.328 -13112 10777 -23889 -23889 0.72284 0.89738 -0.13473 77138 2024-05-16 23:51:49,013 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.337556 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:51:53,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 8640 100.97 -12845 11066 -23911 -23911 0.72398 0.89936 -0.13685 77325 2024-05-16 23:52:27,768 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.340148 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:52:33,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 8660 100.08 -12776 10969 -23744 -23744 0.72614 0.90157 -0.13795 77551 2024-05-16 23:53:07,492 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.328108 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:53:13,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 101.86 -12962 11164 -24126 -24126 0.72876 0.90467 -0.13915 77665 2024-05-16 23:53:47,569 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.348927 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:53:55,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 99.096 -12955 10861 -23816 -23816 0.73006 0.90521 -0.13829 77914 2024-05-16 23:54:29,551 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.334962 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:54:34,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 8720 99.261 -12930 10879 -23809 -23809 0.73151 0.90578 -0.13879 78075 2024-05-16 23:55:12,112 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.343870 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-16 23:55:26,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 8740 100.71 -12800 11038 -23838 -23838 0.73185 0.908 -0.13967 78200 2024-05-16 23:56:01,235 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.371051 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:56:07,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 8760 100.1 -12981 10972 -23952 -23952 0.73267 0.90908 -0.13768 78328 2024-05-16 23:56:41,925 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.331332 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:56:47,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 8780 100.36 -12866 11000 -23866 -23866 0.73463 0.91113 -0.13848 78509 2024-05-16 23:57:22,566 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.341556 Performance: 42.232 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:57:27,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 99.277 -12893 10881 -23774 -23774 0.73533 0.91211 -0.13827 78721 2024-05-16 23:58:01,531 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.348886 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:58:09,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 8820 100.52 -12773 11017 -23791 -23791 0.73732 0.91538 -0.13746 78899 2024-05-16 23:58:43,102 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.333086 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:58:48,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 8840 99.57 -13122 10913 -24035 -24035 0.73863 0.91581 -0.13734 79035 2024-05-16 23:59:23,711 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.332998 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-16 23:59:29,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 8860 101.89 -13055 11167 -24222 -24222 0.74234 0.91712 -0.13873 79198 2024-05-17 00:00:02,531 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.327677 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:00:08,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 8880 99.461 -13123 10901 -24024 -24024 0.74358 0.92072 -0.14045 79439 2024-05-17 00:00:41,674 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.332963 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:00:49,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 100.63 -13115 11029 -24144 -24144 0.74315 0.92171 -0.14014 79606 2024-05-17 00:01:22,689 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.349253 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:01:27,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 100.63 -13206 11029 -24235 -24235 0.74503 0.9231 -0.14328 79760 2024-05-17 00:02:02,937 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.334460 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:02:09,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 8940 100.39 -13082 11003 -24086 -24086 0.7469 0.92565 -0.14368 79950 2024-05-17 00:02:42,054 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.335039 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:02:47,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 99.814 -13049 10940 -23989 -23989 0.74775 0.9279 -0.14492 80157 2024-05-17 00:03:21,576 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.348629 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:03:27,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 8980 97.912 -13006 10731 -23737 -23737 0.75059 0.92904 -0.1469 80362 2024-05-17 00:04:03,216 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.380031 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:04:08,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 99.72 -12767 10929 -23697 -23697 0.75224 0.93135 -0.14776 80527 2024-05-17 00:04:42,935 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.384203 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:04:47,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 9020 100.3 -12943 10993 -23936 -23936 0.75353 0.93196 -0.14733 80704 2024-05-17 00:05:22,803 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.334963 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:05:29,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 9040 99.346 -12931 10888 -23819 -23819 0.75559 0.93419 -0.14738 80902 2024-05-17 00:06:03,757 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.348912 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:06:09,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 101.07 -12672 11077 -23749 -23749 0.75791 0.93723 -0.14786 81055 2024-05-17 00:06:43,933 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.342580 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:06:48,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 9080 100.56 -12721 11021 -23742 -23742 0.76027 0.93887 -0.15092 81250 2024-05-17 00:07:23,208 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.330589 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:07:28,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 98.726 -12581 10820 -23402 -23402 0.76254 0.9431 -0.1493 81452 2024-05-17 00:08:03,053 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.349400 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:08:10,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 9120 99.98 -12613 10958 -23571 -23571 0.76572 0.94442 -0.15001 81638 2024-05-17 00:08:43,511 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.326276 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:08:49,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 9140 99.887 -12674 10948 -23621 -23621 0.76643 0.94455 -0.14934 81790 2024-05-17 00:09:22,866 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.328761 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:09:27,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 99.822 -12454 10941 -23395 -23395 0.7677 0.94666 -0.14834 81968 2024-05-17 00:10:02,282 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.349563 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:10:07,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 9180 99.035 -12749 10854 -23603 -23603 0.76984 0.94857 -0.1475 82145 2024-05-17 00:10:42,313 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.327776 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:10:47,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 100.71 -12371 11038 -23409 -23409 0.7701 0.95207 -0.14778 82328 2024-05-17 00:11:22,717 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.335078 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:11:30,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 99.239 -12753 10877 -23630 -23630 0.77372 0.95485 -0.14744 82443 2024-05-17 00:12:04,454 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.360144 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:12:17,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 101.16 -12653 11087 -23740 -23740 0.77505 0.95611 -0.14909 82624 2024-05-17 00:12:51,791 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.348666 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:13:08,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 9260 101.94 -12536 11172 -23708 -23708 0.7762 0.9572 -0.14961 82771 2024-05-17 00:13:42,204 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.328021 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:13:48,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 98.334 -13277 10778 -24054 -24054 0.77789 0.95863 -0.14927 82929 2024-05-17 00:14:22,678 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.342889 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:14:28,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 99.666 -13024 10924 -23948 -23948 0.77987 0.9596 -0.15222 83111 2024-05-17 00:15:02,264 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.334800 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:15:10,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 9320 100.24 -12887 10986 -23873 -23873 0.78042 0.96014 -0.1541 83290 2024-05-17 00:15:46,784 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.342792 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:15:52,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 9340 101.55 -12822 11130 -23952 -23952 0.78275 0.96036 -0.15395 83425 2024-05-17 00:16:27,677 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.361522 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:16:32,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 9360 100.22 -12756 10984 -23740 -23740 0.78311 0.96391 -0.15293 83616 2024-05-17 00:17:07,289 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.335951 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:17:12,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 101.27 -12873 11099 -23972 -23972 0.78507 0.96739 -0.15063 83791 2024-05-17 00:17:49,151 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.328848 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:17:55,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 99.109 -12721 10862 -23584 -23584 0.78907 0.96884 -0.15052 83996 2024-05-17 00:18:31,001 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.354793 Performance: 42.232 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:18:36,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 9420 99.598 -12883 10916 -23800 -23800 0.79121 0.97274 -0.15094 84154 2024-05-17 00:19:11,273 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.339521 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:19:18,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 100.31 -12518 10994 -23512 -23512 0.79384 0.97415 -0.15247 84335 2024-05-17 00:19:52,241 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.328340 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:19:57,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 100.46 -12529 11011 -23540 -23540 0.79464 0.97708 -0.15252 84533 2024-05-17 00:20:33,989 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.377075 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:20:38,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 9480 99.46 -12542 10901 -23443 -23443 0.79639 0.97813 -0.15426 84687 2024-05-17 00:21:12,044 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.330402 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:21:16,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 101.29 -12496 11102 -23598 -23598 0.79982 0.98081 -0.15679 84828 2024-05-17 00:21:50,535 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.337401 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:22:01,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 9520 101.27 -12391 11100 -23490 -23490 0.80064 0.9836 -0.1577 84989 2024-05-17 00:22:36,113 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.353868 Performance: 42.232 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:22:41,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 9540 99.897 -12689 10949 -23638 -23638 0.80283 0.98672 -0.16014 85150 2024-05-17 00:23:14,485 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.336899 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:23:20,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 9560 98.074 -12764 10749 -23513 -23513 0.80553 0.98695 -0.16046 85334 2024-05-17 00:23:53,149 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.332656 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:24:03,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 9580 100.16 -12567 10977 -23545 -23545 0.80483 0.98962 -0.15952 85527 2024-05-17 00:24:37,267 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.355778 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:24:42,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 101.34 -12557 11107 -23664 -23664 0.80637 0.99152 -0.16104 85696 2024-05-17 00:25:16,501 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.338454 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:25:22,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 9620 100.09 -12604 10970 -23574 -23574 0.8101 0.99297 -0.16134 85893 2024-05-17 00:25:56,349 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.336848 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:26:02,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 9640 100.81 -12730 11049 -23779 -23779 0.81083 0.9951 -0.15932 86074 2024-05-17 00:26:36,246 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.331817 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:26:45,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 101.25 -12559 11097 -23656 -23656 0.81153 0.99636 -0.16032 86246 2024-05-17 00:27:19,650 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.356492 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:27:25,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 9680 99.958 -12746 10956 -23701 -23701 0.81258 0.99688 -0.15873 86433 2024-05-17 00:27:59,470 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.342878 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:28:05,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 98.569 -12863 10803 -23666 -23666 0.8153 0.99748 -0.16036 86585 2024-05-17 00:28:40,393 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.337199 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:28:44,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 9720 99.908 -12530 10950 -23480 -23480 0.81768 0.9984 -0.16062 86761 2024-05-17 00:29:18,043 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.332549 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:29:24,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 9740 100.25 -12578 10988 -23566 -23566 0.81786 0.99918 -0.16174 86949 2024-05-17 00:30:00,712 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.383348 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:30:07,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 9760 100.82 -12492 11050 -23542 -23542 0.81932 1 -0.16181 87103 2024-05-17 00:30:41,096 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.332972 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:30:47,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 9780 100.42 -12545 11006 -23551 -23551 0.82172 1.0004 -0.16252 87237 2024-05-17 00:31:21,792 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.347520 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:31:29,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 99.034 -12680 10854 -23534 -23534 0.82268 1.0019 -0.16148 87461 2024-05-17 00:32:02,114 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.329280 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:32:07,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 9820 101.83 -12374 11161 -23535 -23535 0.82237 1.003 -0.16172 87640 2024-05-17 00:32:42,824 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.341054 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:32:48,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 9840 99.697 -12588 10927 -23515 -23515 0.82349 1.0044 -0.15997 87832 2024-05-17 00:33:21,863 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.359246 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:33:28,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 9860 100.61 -12501 11027 -23527 -23527 0.82267 1.0079 -0.16073 88006 2024-05-17 00:34:02,022 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.330003 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:34:08,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 9880 100.37 -12571 11000 -23571 -23571 0.82405 1.0096 -0.16252 88221 2024-05-17 00:34:43,109 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.326827 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:34:56,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 98.868 -12662 10836 -23498 -23498 0.82298 1.0095 -0.16199 88404 2024-05-17 00:35:34,115 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.379247 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:35:40,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 9920 99.723 -12565 10930 -23495 -23495 0.82408 1.0116 -0.16157 88567 2024-05-17 00:36:14,483 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.331026 Performance: 42.232 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:36:20,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 9940 100.98 -12580 11068 -23648 -23648 0.82638 1.0154 -0.16094 88718 2024-05-17 00:36:53,525 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.331275 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:37:00,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 9960 99.044 -12900 10855 -23755 -23755 0.82816 1.0184 -0.16228 88888 2024-05-17 00:37:37,191 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.361661 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:37:42,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 9980 100.2 -12728 10982 -23710 -23710 0.82862 1.021 -0.16296 89090 2024-05-17 00:38:16,382 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.348435 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:38:22,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 99.447 -12710 10899 -23609 -23609 0.82988 1.0245 -0.16229 89269 2024-05-17 00:38:57,066 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.343010 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:39:02,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 10020 101.31 -12462 11104 -23565 -23565 0.83146 1.0249 -0.16529 89433 2024-05-17 00:39:37,360 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.381431 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:39:43,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 10040 99.879 -12619 10947 -23566 -23566 0.83311 1.0262 -0.16511 89605 2024-05-17 00:40:16,513 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.331253 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:40:22,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 10060 100.3 -12617 10993 -23610 -23610 0.83557 1.0281 -0.16378 89823 2024-05-17 00:40:56,280 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.355101 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:41:02,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 10080 99.943 -12494 10954 -23448 -23448 0.83649 1.0308 -0.16628 90001 2024-05-17 00:41:36,717 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.331851 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:41:42,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 100.7 -12427 11037 -23464 -23464 0.83563 1.0316 -0.16649 90164 2024-05-17 00:42:17,354 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.338138 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:42:25,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 101.09 -12338 11079 -23417 -23417 0.83445 1.0343 -0.16618 90361 2024-05-17 00:42:59,129 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.333075 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:43:06,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 10140 99.198 -12512 10872 -23384 -23384 0.83669 1.0364 -0.16666 90537 2024-05-17 00:43:42,125 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.334133 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:43:47,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 10160 100.08 -12614 10969 -23583 -23583 0.83799 1.0398 -0.16523 90629 2024-05-17 00:44:24,180 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.373274 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:44:29,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 10180 100.12 -12433 10973 -23407 -23407 0.83742 1.0438 -0.16553 90877 2024-05-17 00:45:03,845 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.351482 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:45:10,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 100.22 -12534 10984 -23519 -23519 0.83929 1.045 -0.16515 90990 2024-05-17 00:45:44,543 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.330680 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:45:49,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 10220 98.895 -12643 10839 -23482 -23482 0.83892 1.0473 -0.16644 91141 2024-05-17 00:46:24,463 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.355533 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 00:46:29,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 10240 98.659 -12717 10813 -23531 -23531 0.83963 1.0491 -0.16649 91307 2024-05-17 00:47:04,436 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.337402 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:47:10,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 10260 99.161 -12611 10868 -23479 -23479 0.84016 1.0496 -0.16782 91513 2024-05-17 00:47:44,181 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.343962 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:47:48,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 10280 99.282 -12660 10881 -23542 -23542 0.84009 1.0518 -0.16582 91697 2024-05-17 00:48:22,590 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.332170 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:48:29,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 98.993 -12540 10850 -23390 -23390 0.84028 1.0547 -0.16492 91863 2024-05-17 00:49:04,378 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.334570 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:49:09,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 98.671 -12457 10814 -23271 -23271 0.84134 1.0575 -0.16511 92054 2024-05-17 00:49:44,009 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.351269 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:49:49,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 10340 100.63 -12443 11029 -23472 -23472 0.84174 1.0587 -0.16725 92222 2024-05-17 00:50:24,250 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.360447 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:50:34,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 10360 100.29 -12614 10991 -23606 -23606 0.8429 1.0603 -0.16799 92343 2024-05-17 00:51:09,459 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.349275 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:51:14,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 10380 100.15 -12321 10977 -23298 -23298 0.84477 1.0642 -0.16718 92583 2024-05-17 00:51:49,132 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.329625 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:51:54,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 98.663 -12548 10814 -23362 -23362 0.84487 1.0648 -0.16763 92752 2024-05-17 00:52:28,435 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.347917 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:52:33,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 10420 101.32 -12521 11105 -23626 -23626 0.84683 1.0654 -0.16816 92919 2024-05-17 00:53:08,052 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.345683 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:53:13,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 10440 99.347 -12636 10889 -23525 -23525 0.84793 1.0664 -0.1689 93119 2024-05-17 00:53:46,590 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.333532 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:53:52,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 100.73 -12533 11040 -23574 -23574 0.84916 1.0676 -0.1671 93238 2024-05-17 00:54:25,915 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.333585 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:54:34,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 10480 98.334 -12727 10778 -23505 -23505 0.85205 1.0708 -0.16742 93435 2024-05-17 00:55:09,056 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.350019 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:55:15,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 101.48 -12539 11122 -23662 -23662 0.85391 1.072 -0.16683 93584 2024-05-17 00:55:49,242 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.361254 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 00:55:52,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 10520 99.697 -12687 10927 -23614 -23614 0.85439 1.0729 -0.1683 93748 2024-05-17 00:56:28,261 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.333536 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:56:33,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 99.287 -12688 10882 -23570 -23570 0.85494 1.0752 -0.16871 93967 2024-05-17 00:57:07,319 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.348231 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:57:12,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 10560 99.435 -12790 10898 -23689 -23689 0.85687 1.0767 -0.1687 94144 2024-05-17 00:57:47,264 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.337806 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:57:54,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 10580 100.11 -12629 10972 -23601 -23601 0.85588 1.0783 -0.1677 94293 2024-05-17 00:58:29,881 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.346285 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:58:35,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 101.19 -12284 11090 -23374 -23374 0.85723 1.0794 -0.16965 94500 2024-05-17 00:59:08,269 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.338694 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:59:13,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 10620 100.37 -12771 11001 -23772 -23772 0.85677 1.0795 -0.17026 94656 2024-05-17 00:59:47,889 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.360512 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 00:59:54,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 10640 101.16 -12344 11087 -23431 -23431 0.85605 1.0808 -0.16905 94862 2024-05-17 01:00:27,838 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.351530 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 01:00:32,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 100.35 -12479 10998 -23478 -23478 0.85668 1.0812 -0.16839 95069 2024-05-17 01:01:06,628 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.334101 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 01:01:11,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 10680 99.956 -12709 10955 -23665 -23665 0.85759 1.0801 -0.16942 95253 2024-05-17 01:01:46,329 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.348223 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:01:55,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 101.99 -12553 11179 -23731 -23731 0.85839 1.0814 -0.16877 95423 2024-05-17 01:02:28,120 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.327242 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 01:02:33,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 10720 99.387 -12834 10893 -23727 -23727 0.85865 1.0818 -0.1681 95560 2024-05-17 01:03:06,990 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.344150 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:03:12,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 10740 99.178 -12947 10870 -23817 -23817 0.86012 1.0826 -0.16706 95712 2024-05-17 01:03:46,343 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.344571 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:03:50,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 10760 99.238 -12671 10877 -23548 -23548 0.861 1.0824 -0.16729 95885 2024-05-17 01:04:25,691 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.328863 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:04:32,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 10780 100.74 -12732 11042 -23774 -23774 0.86237 1.0833 -0.16626 96056 2024-05-17 01:05:07,872 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.347660 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:05:13,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 99.42 -12840 10897 -23736 -23736 0.86432 1.0851 -0.16569 96239 2024-05-17 01:05:47,233 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.327605 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:05:53,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 10820 99.593 -12862 10916 -23777 -23777 0.86428 1.087 -0.16521 96420 2024-05-17 01:06:26,438 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.354597 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:06:33,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 10840 99.693 -12661 10926 -23588 -23588 0.86656 1.0892 -0.1665 96649 2024-05-17 01:07:07,586 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.340242 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:07:14,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 10860 99.956 -12551 10955 -23506 -23506 0.86774 1.0918 -0.16649 96810 2024-05-17 01:07:47,485 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.334424 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:07:53,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 10880 99.95 -12807 10955 -23761 -23761 0.86774 1.0917 -0.1663 96938 2024-05-17 01:08:27,806 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.332449 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:08:34,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 99.969 -12735 10957 -23692 -23692 0.86727 1.0924 -0.16527 97174 2024-05-17 01:09:09,412 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.352701 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 01:09:15,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 10920 100.37 -13055 11000 -24055 -24055 0.86778 1.0939 -0.16553 97296 2024-05-17 01:09:48,839 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.372205 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 01:09:54,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 10940 100.95 -12779 11065 -23844 -23844 0.86611 1.0961 -0.16351 97498 2024-05-17 01:10:29,356 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.331653 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 01:10:35,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 99.676 -12859 10925 -23783 -23783 0.86512 1.0984 -0.16444 97671 2024-05-17 01:11:09,863 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.351955 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:11:15,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 10980 100.11 -12898 10972 -23870 -23870 0.86578 1.0993 -0.16391 97814 2024-05-17 01:11:50,067 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.355034 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:11:56,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 99.768 -12847 10935 -23782 -23782 0.86527 1.1 -0.16406 98044 2024-05-17 01:12:31,321 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.346492 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:12:36,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 11020 98.961 -12915 10846 -23761 -23761 0.86594 1.1009 -0.16356 98211 2024-05-17 01:13:10,807 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.336086 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:13:17,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 11040 100.55 -12640 11021 -23660 -23660 0.86693 1.1006 -0.16306 98376 2024-05-17 01:13:52,370 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.329639 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:13:57,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 11060 100.67 -12837 11034 -23871 -23871 0.86664 1.1012 -0.16351 98514 2024-05-17 01:14:32,702 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.376257 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:14:39,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 100.01 -12786 10962 -23747 -23747 0.86767 1.1043 -0.16302 98784 2024-05-17 01:15:14,045 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.336729 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:15:18,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 101.25 -12863 11097 -23960 -23960 0.86965 1.1058 -0.16273 98925 2024-05-17 01:15:55,580 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.340305 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:16:01,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 11120 100.25 -12648 10988 -23636 -23636 0.87086 1.1082 -0.16226 99140 2024-05-17 01:16:34,927 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.350094 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:16:42,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 11140 99.567 -12897 10913 -23810 -23810 0.87216 1.1105 -0.16383 99301 2024-05-17 01:17:16,937 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.348073 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:17:24,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 11160 100.36 -12655 11000 -23655 -23655 0.87341 1.1101 -0.16648 99517 2024-05-17 01:17:59,149 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.333464 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 01:18:06,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 11180 98.401 -12928 10785 -23713 -23713 0.87429 1.1131 -0.16622 99680 2024-05-17 01:18:40,480 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.354528 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 01:18:46,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 99.13 -12996 10865 -23861 -23861 0.87472 1.1155 -0.16538 99820 2024-05-17 01:19:20,061 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.358448 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:19:26,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 100.88 -12664 11056 -23720 -23720 0.8754 1.118 -0.16679 1.0001e+05 2024-05-17 01:20:01,315 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.330125 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 01:20:08,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 11240 100.89 -12709 11057 -23766 -23766 0.87652 1.1188 -0.16759 1.0019e+05 2024-05-17 01:20:41,723 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.332201 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:20:46,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 99.39 -12946 10893 -23839 -23839 0.87937 1.1216 -0.16633 1.0038e+05 2024-05-17 01:21:20,726 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.354664 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:21:25,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 11280 100.05 -12801 10966 -23767 -23767 0.87842 1.1236 -0.16386 1.0058e+05 2024-05-17 01:22:00,526 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.352415 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:22:06,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 99.204 -12967 10873 -23840 -23840 0.87936 1.1249 -0.1639 1.0076e+05 2024-05-17 01:22:41,441 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.338138 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:22:49,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 11320 98.9 -12949 10840 -23788 -23788 0.88269 1.1259 -0.16355 1.0092e+05 2024-05-17 01:23:22,690 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.348110 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:23:30,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 11340 98.903 -13104 10840 -23944 -23944 0.88495 1.1293 -0.16367 1.0107e+05 2024-05-17 01:24:04,278 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.327208 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:24:10,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 11360 99.316 -12850 10885 -23735 -23735 0.88679 1.1334 -0.16369 1.0126e+05 2024-05-17 01:24:45,011 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.356097 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:24:50,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 11380 99.195 -12941 10872 -23812 -23812 0.88667 1.1363 -0.16323 1.0143e+05 2024-05-17 01:25:24,923 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.341323 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:25:30,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 99.523 -13071 10908 -23978 -23978 0.88668 1.1389 -0.16401 1.0156e+05 2024-05-17 01:26:04,423 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.337163 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:26:09,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 11420 97.988 -13156 10740 -23896 -23896 0.88695 1.1418 -0.16382 1.0176e+05 2024-05-17 01:26:44,435 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.327015 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:26:50,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 11440 100.01 -13223 10961 -24184 -24184 0.88755 1.1434 -0.16321 1.0193e+05 2024-05-17 01:27:24,303 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.359718 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:27:30,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 11460 100.95 -12816 11065 -23880 -23880 0.88792 1.1458 -0.1642 1.0217e+05 2024-05-17 01:28:05,310 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.334114 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:28:10,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 99.38 -13161 10892 -24053 -24053 0.88956 1.1469 -0.1658 1.0232e+05 2024-05-17 01:28:45,168 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.344301 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:28:52,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 101.01 -12931 11071 -24002 -24002 0.88914 1.1486 -0.16689 1.0253e+05 2024-05-17 01:29:25,587 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.352988 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:29:30,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 11520 100.05 -13022 10966 -23987 -23987 0.89056 1.1512 -0.166 1.0274e+05 2024-05-17 01:30:06,442 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.334641 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:30:12,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 100.14 -13032 10976 -24007 -24007 0.89096 1.1518 -0.16523 1.0293e+05 2024-05-17 01:30:47,140 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.336280 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:30:52,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 98.682 -13323 10816 -24139 -24139 0.89194 1.1532 -0.16653 1.0307e+05 2024-05-17 01:31:26,900 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.359132 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:31:32,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 100.05 -12831 10965 -23797 -23797 0.89286 1.1568 -0.16591 1.033e+05 2024-05-17 01:32:06,264 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.327096 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:32:15,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 100.35 -13139 10999 -24137 -24137 0.89559 1.1584 -0.16797 1.0344e+05 2024-05-17 01:32:48,556 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.327295 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:32:53,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 100.97 -13037 11066 -24103 -24103 0.89756 1.1599 -0.16746 1.0361e+05 2024-05-17 01:33:28,199 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.333483 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:33:34,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 99.708 -13130 10928 -24058 -24058 0.9007 1.1614 -0.16885 1.0378e+05 2024-05-17 01:34:08,167 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.353323 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:34:16,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 100.42 -13102 11006 -24108 -24108 0.9028 1.1635 -0.16884 1.0398e+05 2024-05-17 01:34:51,553 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.328387 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:34:57,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 11680 100.72 -12993 11039 -24032 -24032 0.90477 1.1651 -0.16793 1.042e+05 2024-05-17 01:35:33,208 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.372475 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:35:40,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 99.893 -13144 10948 -24093 -24093 0.90683 1.1686 -0.16685 1.0438e+05 2024-05-17 01:36:14,424 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.354020 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:36:20,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 99.735 -12990 10931 -23921 -23921 0.90879 1.1712 -0.16778 1.0455e+05 2024-05-17 01:36:54,583 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.350203 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:37:01,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 101.61 -12817 11136 -23953 -23953 0.90874 1.1719 -0.16833 1.0475e+05 2024-05-17 01:37:35,284 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.340928 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:37:41,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 11760 99.802 -12992 10938 -23930 -23930 0.90782 1.1737 -0.16877 1.0494e+05 2024-05-17 01:38:15,447 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.332714 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:38:20,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 11780 99.413 -13008 10896 -23904 -23904 0.90931 1.176 -0.16849 1.0509e+05 2024-05-17 01:38:55,348 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.349212 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:39:01,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 99.147 -13153 10867 -24020 -24020 0.90794 1.1778 -0.1694 1.0525e+05 2024-05-17 01:39:35,928 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.341701 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:39:41,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 11820 100.54 -13073 11019 -24092 -24092 0.90955 1.1784 -0.16935 1.0542e+05 2024-05-17 01:40:15,390 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.356109 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:40:21,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 11840 100.31 -12901 10994 -23895 -23895 0.91121 1.1806 -0.17001 1.056e+05 2024-05-17 01:40:55,601 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.333104 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:41:02,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 11860 99.392 -13071 10894 -23965 -23965 0.91156 1.1825 -0.17092 1.0577e+05 2024-05-17 01:41:37,647 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.330855 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:41:43,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 11880 100.26 -12898 10989 -23887 -23887 0.91278 1.184 -0.16965 1.0598e+05 2024-05-17 01:42:16,649 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.333146 Performance: 42.315 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:42:21,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 101.25 -12956 11098 -24054 -24054 0.9135 1.1848 -0.17001 1.0614e+05 2024-05-17 01:42:55,848 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.343268 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:43:00,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 99.971 -13038 10957 -23995 -23995 0.91672 1.188 -0.16977 1.0627e+05 2024-05-17 01:43:34,930 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.331873 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:43:41,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 11940 101.65 -12947 11141 -24088 -24088 0.91849 1.1902 -0.17052 1.0647e+05 2024-05-17 01:44:15,729 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.360584 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:44:20,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 97.549 -13364 10691 -24056 -24056 0.92009 1.1921 -0.17102 1.0664e+05 2024-05-17 01:44:54,317 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.335341 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:45:00,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 11980 100.47 -13120 11011 -24131 -24131 0.92034 1.1936 -0.17025 1.0683e+05 2024-05-17 01:45:35,056 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.372897 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:45:44,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 100.08 -13095 10969 -24064 -24064 0.9219 1.1952 -0.16995 1.0697e+05 2024-05-17 01:46:17,712 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.331845 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:46:26,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 12020 100.18 -12885 10980 -23865 -23865 0.92159 1.1977 -0.16965 1.0718e+05 2024-05-17 01:47:00,853 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.382072 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:47:15,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 12040 99.276 -13100 10881 -23981 -23981 0.92131 1.1979 -0.16978 1.0735e+05 2024-05-17 01:47:48,719 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.329805 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:47:54,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 100.7 -12870 11037 -23907 -23907 0.9219 1.2007 -0.17067 1.0758e+05 2024-05-17 01:48:30,761 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.339223 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:48:35,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 100.64 -12719 11030 -23748 -23748 0.92293 1.2015 -0.17129 1.0779e+05 2024-05-17 01:49:08,426 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.330701 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:49:14,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 99.336 -13178 10887 -24065 -24065 0.92356 1.2019 -0.17376 1.0794e+05 2024-05-17 01:49:48,950 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.344413 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:49:54,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 12120 98.792 -13239 10828 -24066 -24066 0.92523 1.203 -0.17437 1.0811e+05 2024-05-17 01:50:29,913 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.369139 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:50:37,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 12140 99.57 -13244 10913 -24157 -24157 0.92563 1.2052 -0.17521 1.0828e+05 2024-05-17 01:51:11,158 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.342213 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:51:17,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 12160 100.79 -12983 11046 -24029 -24029 0.92615 1.2064 -0.17523 1.0843e+05 2024-05-17 01:51:51,013 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.334642 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:51:56,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 97.705 -13009 10709 -23717 -23717 0.92567 1.2079 -0.17475 1.0863e+05 2024-05-17 01:52:31,959 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.377914 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:52:37,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 100.37 -13102 11000 -24102 -24102 0.92693 1.209 -0.17529 1.0879e+05 2024-05-17 01:53:11,422 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.350675 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:53:17,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 12220 101.05 -12957 11075 -24032 -24032 0.92664 1.2088 -0.17587 1.0901e+05 2024-05-17 01:53:53,020 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.384879 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:53:59,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 12240 98.927 -13049 10842 -23892 -23892 0.92762 1.2114 -0.1762 1.0918e+05 2024-05-17 01:54:33,606 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.351207 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:54:39,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 12260 98.837 -13194 10833 -24026 -24026 0.92758 1.2122 -0.1763 1.0934e+05 2024-05-17 01:55:14,874 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.338215 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:55:20,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 12280 100.17 -13159 10979 -24138 -24138 0.92916 1.2134 -0.17498 1.0951e+05 2024-05-17 01:55:55,401 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.357497 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:56:01,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 101.24 -12842 11096 -23938 -23938 0.92798 1.2141 -0.17555 1.0974e+05 2024-05-17 01:56:34,992 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.348870 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:56:44,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 12320 100.83 -12655 11051 -23707 -23707 0.92871 1.2151 -0.17631 1.0996e+05 2024-05-17 01:57:18,210 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.329715 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:57:23,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 12340 100.08 -13001 10969 -23970 -23970 0.93042 1.2162 -0.17631 1.1011e+05 2024-05-17 01:57:59,400 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.335759 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 01:58:04,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 12360 99.696 -13157 10927 -24083 -24083 0.93304 1.2177 -0.17681 1.1026e+05 2024-05-17 01:58:38,004 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.335333 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:58:44,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 99.42 -13102 10897 -23998 -23998 0.93365 1.2193 -0.17689 1.1048e+05 2024-05-17 01:59:20,531 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.328491 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 01:59:29,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 100.5 -13064 11015 -24079 -24079 0.93306 1.2193 -0.17647 1.1064e+05 2024-05-17 02:00:02,716 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.334865 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:00:13,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 12420 99.292 -13400 10883 -24283 -24283 0.93255 1.219 -0.17574 1.1078e+05 2024-05-17 02:00:47,782 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.349252 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:00:54,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 12440 98.319 -13452 10776 -24227 -24227 0.9315 1.2216 -0.17742 1.1098e+05 2024-05-17 02:01:28,278 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.348244 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:01:35,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 12460 100.48 -12910 11013 -23923 -23923 0.93445 1.2213 -0.1767 1.1119e+05 2024-05-17 02:02:09,495 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.331662 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:02:16,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 12480 99.135 -13362 10865 -24228 -24228 0.93459 1.2215 -0.17742 1.1137e+05 2024-05-17 02:02:50,291 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.349632 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:02:56,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 101.3 -12889 11103 -23991 -23991 0.93531 1.2222 -0.17681 1.1157e+05 2024-05-17 02:03:30,567 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.331953 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:03:36,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 12520 98.205 -13228 10763 -23992 -23992 0.93632 1.2216 -0.17715 1.1172e+05 2024-05-17 02:04:09,490 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.334880 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:04:15,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 12540 100.18 -12963 10980 -23943 -23943 0.93547 1.2223 -0.17809 1.1192e+05 2024-05-17 02:04:48,620 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.336621 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:04:54,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 12560 99.391 -13106 10893 -23999 -23999 0.93723 1.2228 -0.17904 1.121e+05 2024-05-17 02:05:29,561 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.346928 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:05:35,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 12580 98.74 -13162 10822 -23984 -23984 0.93695 1.2226 -0.1802 1.1227e+05 2024-05-17 02:06:09,237 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.347149 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:06:15,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 100.74 -12724 11041 -23765 -23765 0.93838 1.2215 -0.18226 1.1245e+05 2024-05-17 02:06:50,361 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.330972 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:06:56,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 12620 99.719 -12962 10929 -23891 -23891 0.9384 1.2229 -0.18353 1.1259e+05 2024-05-17 02:07:32,310 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.374052 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:07:37,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 99.188 -13071 10871 -23942 -23942 0.93979 1.2247 -0.18308 1.1275e+05 2024-05-17 02:08:11,045 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.352658 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:08:17,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 12660 99.273 -13213 10880 -24093 -24093 0.94025 1.2238 -0.18405 1.1291e+05 2024-05-17 02:08:52,211 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.328717 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:08:57,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 12680 99.874 -12853 10946 -23800 -23800 0.93961 1.2224 -0.18378 1.1311e+05 2024-05-17 02:09:33,479 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.382357 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:09:40,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 101.5 -13026 11125 -24151 -24151 0.94032 1.2224 -0.18368 1.1327e+05 2024-05-17 02:10:14,340 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.369544 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:10:18,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 12720 99.566 -13213 10913 -24126 -24126 0.94194 1.2216 -0.18363 1.1349e+05 2024-05-17 02:10:54,645 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.335381 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:11:00,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 12740 99.891 -13245 10948 -24193 -24193 0.94409 1.2222 -0.18283 1.1364e+05 2024-05-17 02:11:33,463 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.329177 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:11:38,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 12760 101.04 -12954 11074 -24028 -24028 0.94504 1.2223 -0.18268 1.1383e+05 2024-05-17 02:12:12,794 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.340275 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:12:17,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 12780 99.846 -13208 10943 -24152 -24152 0.9456 1.2234 -0.1838 1.1404e+05 2024-05-17 02:12:51,784 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.328146 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:12:57,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 99.273 -13236 10880 -24116 -24116 0.94563 1.2237 -0.18494 1.1422e+05 2024-05-17 02:13:32,417 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.379065 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:13:39,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 100.56 -13030 11022 -24051 -24051 0.94687 1.2233 -0.18302 1.1435e+05 2024-05-17 02:14:12,771 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.331999 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:14:17,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 101.04 -12749 11074 -23823 -23823 0.94739 1.2241 -0.18312 1.1452e+05 2024-05-17 02:14:52,375 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.337416 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:15:01,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 12860 100.66 -12771 11033 -23803 -23803 0.94653 1.2231 -0.18428 1.1471e+05 2024-05-17 02:15:35,254 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.329357 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:15:40,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 12880 101.36 -12710 11109 -23819 -23819 0.94508 1.2242 -0.18473 1.1491e+05 2024-05-17 02:16:13,761 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.331406 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:16:19,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 100.11 -12608 10972 -23580 -23580 0.94502 1.2269 -0.18317 1.1512e+05 2024-05-17 02:16:53,575 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.362946 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:16:59,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 12920 99.348 -12767 10889 -23656 -23656 0.94535 1.227 -0.1858 1.1527e+05 2024-05-17 02:17:32,670 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.331689 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:17:43,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 12940 101.33 -12491 11106 -23596 -23596 0.94573 1.227 -0.18689 1.1545e+05 2024-05-17 02:18:17,010 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.348516 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:18:23,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 12960 100.61 -12522 11028 -23549 -23549 0.9458 1.2283 -0.18588 1.1565e+05 2024-05-17 02:18:57,435 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.354511 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:19:03,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 12980 100.04 -12742 10965 -23707 -23707 0.94632 1.2279 -0.18506 1.1579e+05 2024-05-17 02:19:36,406 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.337935 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:19:41,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 101.2 -12439 11092 -23531 -23531 0.94735 1.2306 -0.18765 1.1598e+05 2024-05-17 02:20:14,761 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.333047 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 02:20:21,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 13020 98.741 -12620 10822 -23443 -23443 0.94767 1.2307 -0.19001 1.1618e+05 2024-05-17 02:20:56,498 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.332790 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 02:21:02,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 100.38 -12595 11002 -23596 -23596 0.94676 1.2308 -0.18856 1.1634e+05 2024-05-17 02:21:36,275 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.350395 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 02:21:42,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 13060 99.586 -12615 10915 -23530 -23530 0.94771 1.2292 -0.1887 1.1651e+05 2024-05-17 02:22:18,647 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.363590 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:22:24,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 102.27 -12271 11209 -23480 -23480 0.94925 1.2304 -0.18948 1.167e+05 2024-05-17 02:22:58,059 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.348092 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 02:23:02,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 99.955 -12730 10955 -23686 -23686 0.95202 1.2295 -0.1898 1.1686e+05 2024-05-17 02:23:40,425 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.328853 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 02:23:47,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 13120 100.79 -12354 11047 -23401 -23401 0.95367 1.2299 -0.18952 1.1706e+05 2024-05-17 02:24:20,049 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.329489 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 02:24:26,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 13140 100.36 -12495 11000 -23495 -23495 0.95632 1.2295 -0.18892 1.1729e+05 2024-05-17 02:25:00,122 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.351332 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 02:25:06,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 13160 100.54 -12484 11019 -23503 -23503 0.95828 1.2308 -0.18755 1.1744e+05 2024-05-17 02:25:40,747 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.337033 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 02:25:46,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 100.92 -12434 11061 -23495 -23495 0.96078 1.2312 -0.18759 1.1761e+05 2024-05-17 02:26:47,926 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.367971 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:26:53,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 100.23 -12470 10985 -23455 -23455 0.96304 1.2298 -0.18816 1.1778e+05 2024-05-17 02:27:28,052 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.342411 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:27:32,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 13220 100.75 -12349 11043 -23392 -23392 0.96666 1.2308 -0.18984 1.1796e+05 2024-05-17 02:28:06,779 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.337260 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:28:13,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 100.78 -12309 11045 -23355 -23355 0.9687 1.2299 -0.19106 1.1816e+05 2024-05-17 02:28:48,011 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.349376 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 02:28:56,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 13260 99.994 -12688 10959 -23648 -23648 0.97018 1.2304 -0.19296 1.1831e+05 2024-05-17 02:29:29,958 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.341747 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 02:29:36,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 13280 100.54 -12553 11019 -23572 -23572 0.97156 1.2302 -0.19304 1.1851e+05 2024-05-17 02:30:10,613 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.333432 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 02:30:18,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 100.92 -12409 11061 -23470 -23470 0.97359 1.2318 -0.1923 1.1872e+05 2024-05-17 02:30:51,440 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.331206 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 02:30:57,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 13320 99.129 -12669 10865 -23534 -23534 0.97628 1.2295 -0.19306 1.1888e+05 2024-05-17 02:31:32,190 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.331268 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 02:31:38,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 13340 99.276 -12803 10881 -23684 -23684 0.98028 1.2288 -0.19159 1.1903e+05 2024-05-17 02:32:11,167 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.326287 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:32:17,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 13360 99.054 -12835 10856 -23691 -23691 0.98313 1.2279 -0.19275 1.1919e+05 2024-05-17 02:32:52,210 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.338747 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:32:58,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 99.828 -12573 10941 -23515 -23515 0.98757 1.2269 -0.19277 1.1936e+05 2024-05-17 02:33:31,595 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.331531 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:33:37,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 99.664 -12573 10923 -23496 -23496 0.99 1.2263 -0.19448 1.1952e+05 2024-05-17 02:34:11,974 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.327487 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:34:16,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 13420 100.71 -12537 11038 -23575 -23575 0.99175 1.2278 -0.19553 1.1972e+05 2024-05-17 02:34:53,832 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.369921 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:34:59,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 13440 99.179 -12581 10870 -23451 -23451 0.99129 1.2284 -0.19742 1.1991e+05 2024-05-17 02:35:33,613 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.342311 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:35:39,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 13460 100.82 -12363 11050 -23413 -23413 0.99322 1.2269 -0.19609 1.2011e+05 2024-05-17 02:36:13,793 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.328208 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:36:19,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 13480 99.201 -12748 10873 -23620 -23620 0.99513 1.2275 -0.1978 1.2028e+05 2024-05-17 02:36:53,630 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.326503 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:36:58,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 99.368 -12679 10891 -23570 -23570 0.99735 1.2279 -0.19757 1.2044e+05 2024-05-17 02:37:33,574 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.353802 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:37:39,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 99.718 -12952 10929 -23881 -23881 0.99988 1.2265 -0.19738 1.2059e+05 2024-05-17 02:38:14,230 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.338747 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:38:21,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 13540 98.883 -12701 10838 -23539 -23539 1.0016 1.2266 -0.19792 1.2078e+05 2024-05-17 02:38:55,111 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.335256 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:39:01,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 97.881 -13107 10728 -23835 -23835 1.0018 1.2265 -0.19654 1.2092e+05 2024-05-17 02:39:34,772 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.345323 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:39:43,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 13580 99.76 -12836 10934 -23769 -23769 1.0037 1.2262 -0.19647 1.2109e+05 2024-05-17 02:40:18,658 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.328870 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:40:25,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 99.136 -12689 10865 -23555 -23555 1.0045 1.2246 -0.19632 1.2126e+05 2024-05-17 02:41:01,407 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.377965 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 02:41:15,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 13620 99.672 -12641 10924 -23565 -23565 1.008 1.2226 -0.19731 1.2143e+05 2024-05-17 02:41:49,001 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.352115 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:42:05,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 13640 99.388 -12922 10893 -23815 -23815 1.0079 1.2224 -0.19792 1.2161e+05 2024-05-17 02:42:39,560 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.328724 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:42:45,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 13660 100.18 -12728 10980 -23708 -23708 1.0108 1.2229 -0.19658 1.2177e+05 2024-05-17 02:43:21,609 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.377516 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:43:28,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 13680 99.215 -12930 10874 -23804 -23804 1.0117 1.2212 -0.19683 1.2193e+05 2024-05-17 02:44:01,771 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.351141 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:44:06,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 99.258 -12750 10879 -23629 -23629 1.0137 1.2201 -0.19835 1.2217e+05 2024-05-17 02:44:42,540 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.336720 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:44:48,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 13720 100.22 -12689 10984 -23673 -23673 1.0138 1.2191 -0.19755 1.2235e+05 2024-05-17 02:45:24,684 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.329381 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:45:29,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 13740 100.48 -12831 11013 -23844 -23844 1.0159 1.2174 -0.1962 1.225e+05 2024-05-17 02:46:03,729 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.353584 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:46:09,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 13760 99.68 -13003 10925 -23928 -23928 1.0184 1.2177 -0.1954 1.2268e+05 2024-05-17 02:46:43,275 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.330759 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:46:48,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 100.79 -12698 11047 -23745 -23745 1.0193 1.2164 -0.19611 1.2288e+05 2024-05-17 02:47:23,477 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.354533 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:47:27,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 98.417 -13032 10787 -23818 -23818 1.0211 1.2157 -0.19609 1.2305e+05 2024-05-17 02:48:03,125 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.343059 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:48:09,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 99.821 -12818 10940 -23758 -23758 1.0231 1.215 -0.19618 1.2328e+05 2024-05-17 02:48:44,017 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.332041 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:48:48,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 101.37 -12673 11111 -23783 -23783 1.0244 1.2153 -0.19641 1.2347e+05 2024-05-17 02:49:24,503 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.343986 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:49:29,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 13860 100.3 -12588 10993 -23581 -23581 1.0244 1.2158 -0.19554 1.2369e+05 2024-05-17 02:50:03,600 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.345151 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:50:09,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 13880 98.836 -12915 10833 -23747 -23747 1.0267 1.2157 -0.19485 1.2384e+05 2024-05-17 02:50:43,714 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.335770 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:50:50,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 98.724 -12776 10820 -23596 -23596 1.027 1.2154 -0.19567 1.2403e+05 2024-05-17 02:51:27,186 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.333103 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:51:33,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 13920 99.727 -12812 10930 -23743 -23743 1.0272 1.214 -0.19517 1.2419e+05 2024-05-17 02:52:06,242 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.332298 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 02:52:18,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 13940 101.09 -12776 11079 -23855 -23855 1.0287 1.215 -0.19613 1.2438e+05 2024-05-17 02:52:51,767 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.364997 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:52:59,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 100.02 -12836 10962 -23798 -23798 1.0298 1.2153 -0.19654 1.2461e+05 2024-05-17 02:53:35,299 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.332381 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:53:43,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 100.77 -12755 11045 -23799 -23799 1.0327 1.2128 -0.19597 1.2478e+05 2024-05-17 02:54:17,190 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.341953 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:54:22,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 101.39 -12806 11112 -23919 -23919 1.0368 1.2136 -0.19518 1.2492e+05 2024-05-17 02:54:56,291 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.332251 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:55:02,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 99.874 -12958 10946 -23905 -23905 1.0378 1.2132 -0.19261 1.2509e+05 2024-05-17 02:55:39,687 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.379483 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:55:48,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 14040 101.43 -12637 11117 -23754 -23754 1.0387 1.2139 -0.19157 1.2529e+05 2024-05-17 02:56:21,586 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.333316 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:56:25,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 14060 99.747 -12782 10932 -23715 -23715 1.037 1.2124 -0.19079 1.2543e+05 2024-05-17 02:57:00,650 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.354591 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:57:06,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 14080 99.861 -12808 10945 -23753 -23753 1.0375 1.2118 -0.18997 1.2562e+05 2024-05-17 02:57:40,320 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.330620 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:57:45,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 98.894 -13028 10839 -23867 -23867 1.0389 1.2112 -0.1882 1.2578e+05 2024-05-17 02:58:21,443 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.361343 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:58:27,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 99.506 -12915 10906 -23821 -23821 1.0394 1.2098 -0.18681 1.2596e+05 2024-05-17 02:59:01,817 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.334619 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:59:07,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 14140 99.145 -12737 10866 -23603 -23603 1.0393 1.2093 -0.18498 1.2614e+05 2024-05-17 02:59:41,191 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.341861 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 02:59:46,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 14160 99.1 -12681 10861 -23542 -23542 1.0405 1.2093 -0.18428 1.2632e+05 2024-05-17 03:00:20,337 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.357702 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:00:27,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 99.123 -12803 10864 -23667 -23667 1.0403 1.209 -0.18445 1.2647e+05 2024-05-17 03:01:01,907 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.356897 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:01:10,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 98.338 -12731 10778 -23509 -23509 1.0416 1.2084 -0.18258 1.2663e+05 2024-05-17 03:01:43,574 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.334188 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:01:49,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 14220 99.619 -12623 10918 -23542 -23542 1.0416 1.2083 -0.18063 1.2681e+05 2024-05-17 03:02:24,379 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.336101 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:02:29,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 14240 99.892 -12687 10948 -23636 -23636 1.0419 1.208 -0.17902 1.2701e+05 2024-05-17 03:03:03,843 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.351877 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:03:11,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 14260 100.98 -12317 11068 -23385 -23385 1.0422 1.2062 -0.17927 1.2721e+05 2024-05-17 03:03:45,197 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.329477 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:03:59,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 14280 100.05 -12471 10965 -23436 -23436 1.0429 1.2051 -0.1779 1.2739e+05 2024-05-17 03:04:32,696 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.333438 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:04:45,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 98.574 -12718 10804 -23522 -23522 1.0428 1.2046 -0.17803 1.2751e+05 2024-05-17 03:05:19,968 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.378733 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:05:25,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 14320 101.49 -12349 11123 -23472 -23472 1.0448 1.2046 -0.17656 1.2773e+05 2024-05-17 03:05:59,784 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.340157 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:06:06,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 14340 98.162 -12597 10759 -23356 -23356 1.0468 1.2072 -0.17448 1.2793e+05 2024-05-17 03:06:39,900 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.333358 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:06:44,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 14360 100.73 -12439 11040 -23478 -23478 1.0481 1.2054 -0.17235 1.2807e+05 2024-05-17 03:07:19,959 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.373327 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:07:25,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 14380 99.158 -12546 10868 -23413 -23413 1.0476 1.2049 -0.17159 1.283e+05 2024-05-17 03:07:59,245 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.330566 Performance: 42.260 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:08:08,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 100.38 -12516 11002 -23518 -23518 1.0474 1.2041 -0.1719 1.2849e+05 2024-05-17 03:08:42,661 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.351140 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:08:48,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 99.979 -12648 10958 -23605 -23605 1.0478 1.203 -0.17193 1.2866e+05 2024-05-17 03:09:22,215 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.357912 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:09:27,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 14440 101.69 -12300 11146 -23445 -23445 1.0495 1.2025 -0.17033 1.2884e+05 2024-05-17 03:10:02,288 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.329644 Performance: 42.260 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 03:10:11,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 14460 99.197 -12667 10872 -23539 -23539 1.0528 1.2028 -0.16995 1.2903e+05 2024-05-17 03:10:45,844 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.382989 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:10:53,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 14480 100.11 -12359 10972 -23331 -23331 1.0537 1.2035 -0.17018 1.2921e+05 2024-05-17 03:11:27,337 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.338293 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:11:37,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 98.379 -12550 10782 -23333 -23333 1.0545 1.2047 -0.16913 1.2945e+05 2024-05-17 03:12:11,926 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.332332 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:12:18,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 14520 100.93 -12479 11062 -23541 -23541 1.056 1.2054 -0.16803 1.2954e+05 2024-05-17 03:12:52,213 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.345036 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:13:00,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 14540 101.72 -12250 11149 -23399 -23399 1.0576 1.2053 -0.167 1.2978e+05 2024-05-17 03:13:33,687 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.338797 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:13:39,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 14560 99.838 -12429 10942 -23372 -23372 1.0579 1.2052 -0.16704 1.2993e+05 2024-05-17 03:14:14,708 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.328087 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:14:18,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 14580 99.33 -12612 10887 -23499 -23499 1.0621 1.2047 -0.16778 1.3009e+05 2024-05-17 03:14:55,597 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.354120 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:15:01,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 100.23 -12327 10986 -23312 -23312 1.0631 1.2045 -0.16567 1.3031e+05 2024-05-17 03:15:34,913 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.328846 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:15:41,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 100.36 -12211 10999 -23210 -23210 1.066 1.2032 -0.16382 1.305e+05 2024-05-17 03:16:14,855 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.352364 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:16:21,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 14640 99.312 -12589 10885 -23473 -23473 1.0682 1.2025 -0.16334 1.3067e+05 2024-05-17 03:16:55,790 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.330460 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:17:07,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 100.51 -12344 11016 -23361 -23361 1.0702 1.2022 -0.16178 1.3086e+05 2024-05-17 03:17:41,033 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.362797 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:17:56,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 14680 99.895 -12518 10949 -23467 -23467 1.0735 1.2025 -0.16089 1.3104e+05 2024-05-17 03:18:30,306 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.343799 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:18:36,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 100.51 -12369 11016 -23384 -23384 1.077 1.202 -0.16012 1.3119e+05 2024-05-17 03:19:12,019 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.326929 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:19:19,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 14720 99.339 -12564 10888 -23452 -23452 1.0809 1.2018 -0.15818 1.3135e+05 2024-05-17 03:19:52,839 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.354013 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:19:58,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 14740 98.883 -12784 10838 -23622 -23622 1.0806 1.2012 -0.15783 1.3152e+05 2024-05-17 03:20:32,359 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.334755 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:20:36,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 14760 99.055 -12559 10857 -23415 -23415 1.085 1.201 -0.15595 1.3169e+05 2024-05-17 03:21:11,639 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.388704 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:21:17,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 100.92 -12521 11061 -23581 -23581 1.0882 1.2016 -0.15503 1.3189e+05 2024-05-17 03:21:51,485 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.340169 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:21:57,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 102.09 -12563 11189 -23752 -23752 1.0906 1.2019 -0.15433 1.3207e+05 2024-05-17 03:22:32,018 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.360317 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:22:38,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 14820 100.95 -12525 11064 -23589 -23589 1.0929 1.2007 -0.15302 1.3227e+05 2024-05-17 03:23:11,955 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.353906 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:23:18,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 14840 100.53 -12706 11018 -23724 -23724 1.0977 1.2006 -0.15407 1.3242e+05 2024-05-17 03:23:53,901 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.349937 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:23:59,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 14860 99.536 -12727 10909 -23637 -23637 1.1014 1.1987 -0.15415 1.3264e+05 2024-05-17 03:24:33,854 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.334187 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:24:39,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 14880 99.191 -12922 10871 -23793 -23793 1.1047 1.1988 -0.15388 1.3281e+05 2024-05-17 03:25:13,740 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.357431 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:25:22,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 100.68 -12645 11035 -23680 -23680 1.1085 1.1975 -0.15407 1.3299e+05 2024-05-17 03:25:56,640 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.338907 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:26:04,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 14920 100.24 -12806 10986 -23792 -23792 1.1125 1.198 -0.15254 1.3317e+05 2024-05-17 03:26:39,121 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.357236 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:26:44,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 14940 99.333 -13029 10887 -23916 -23916 1.1173 1.1982 -0.15336 1.3336e+05 2024-05-17 03:27:19,450 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.363357 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:27:25,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 14960 101.28 -12725 11100 -23825 -23825 1.1198 1.1982 -0.15468 1.3357e+05 2024-05-17 03:27:59,467 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.349458 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:28:05,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 14980 99.575 -12833 10914 -23747 -23747 1.121 1.1965 -0.15368 1.3373e+05 2024-05-17 03:28:39,899 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.335883 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:28:45,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 100.48 -12775 11013 -23788 -23788 1.124 1.1962 -0.15378 1.3392e+05 2024-05-17 03:29:19,972 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.357916 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:29:26,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 15020 101.22 -12561 11094 -23655 -23655 1.129 1.1942 -0.15168 1.3403e+05 2024-05-17 03:30:00,146 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.329715 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 03:30:08,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 15040 100.49 -12842 11014 -23856 -23856 1.1321 1.1931 -0.15221 1.342e+05 2024-05-17 03:30:43,384 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.327947 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:30:57,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 15060 99.703 -13029 10928 -23957 -23957 1.1361 1.1916 -0.15218 1.3437e+05 2024-05-17 03:31:30,493 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.330290 Performance: 42.232 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:31:35,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 102.43 -12702 11227 -23929 -23929 1.1396 1.19 -0.15308 1.3456e+05 2024-05-17 03:32:10,271 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.341226 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:32:16,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 99.762 -12846 10934 -23780 -23780 1.1428 1.1889 -0.15396 1.3474e+05 2024-05-17 03:32:50,243 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.343822 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:32:57,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 15120 98.884 -12986 10838 -23824 -23824 1.1459 1.1892 -0.15428 1.3492e+05 2024-05-17 03:33:32,170 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.351857 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:33:39,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 15140 101.21 -12490 11092 -23583 -23583 1.1508 1.1893 -0.15292 1.351e+05 2024-05-17 03:34:13,040 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.353068 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:34:19,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 15160 100.01 -12664 10961 -23625 -23625 1.1547 1.1887 -0.15391 1.353e+05 2024-05-17 03:34:53,101 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.331635 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:34:59,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 15180 101.32 -12389 11104 -23493 -23493 1.1595 1.1887 -0.15239 1.3548e+05 2024-05-17 03:35:35,834 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.333887 Performance: 42.232 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:35:41,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 100.87 -12526 11055 -23581 -23581 1.1633 1.1872 -0.15317 1.3564e+05 2024-05-17 03:36:15,952 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.342638 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:36:20,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 15220 100.47 -12639 11012 -23651 -23651 1.1664 1.1868 -0.15167 1.3583e+05 2024-05-17 03:36:55,971 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.332523 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:37:01,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 15240 99.303 -12565 10884 -23449 -23449 1.1694 1.1853 -0.15361 1.3603e+05 2024-05-17 03:37:36,444 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.331308 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:37:42,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 15260 99.982 -12647 10958 -23605 -23605 1.1737 1.1865 -0.15233 1.3616e+05 2024-05-17 03:38:16,392 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.344371 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:38:23,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 15280 99.632 -12815 10920 -23735 -23735 1.1798 1.1855 -0.1515 1.3631e+05 2024-05-17 03:38:57,908 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.347986 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:39:04,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 101.25 -12478 11097 -23574 -23574 1.1835 1.1833 -0.1506 1.3654e+05 2024-05-17 03:39:38,554 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.355047 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:39:45,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 15320 100.75 -12702 11042 -23744 -23744 1.1894 1.1834 -0.15029 1.3674e+05 2024-05-17 03:40:19,933 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.339215 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:40:25,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 15340 98.931 -12811 10843 -23654 -23654 1.1944 1.1827 -0.14917 1.3688e+05 2024-05-17 03:41:01,159 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.329096 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:41:07,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 15360 98.385 -12707 10783 -23490 -23490 1.1984 1.1807 -0.14645 1.3706e+05 2024-05-17 03:41:42,354 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.347628 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:41:47,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 15380 99.984 -12712 10958 -23670 -23670 1.2014 1.1775 -0.14576 1.3728e+05 2024-05-17 03:42:23,631 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.377417 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:42:33,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 98.886 -12561 10838 -23399 -23399 1.2039 1.1761 -0.14667 1.3748e+05 2024-05-17 03:43:08,035 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.348277 Performance: 42.229 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:43:13,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 15420 99.222 -12769 10875 -23644 -23644 1.2068 1.1747 -0.14605 1.3766e+05 2024-05-17 03:43:48,627 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.332043 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:43:54,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 15440 99.061 -12830 10857 -23687 -23687 1.2103 1.1747 -0.14576 1.3775e+05 2024-05-17 03:44:29,302 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.347442 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:44:39,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 15460 100.55 -12587 11021 -23608 -23608 1.2144 1.1739 -0.1456 1.3795e+05 2024-05-17 03:45:15,037 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.336670 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 03:45:21,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 15480 98.643 -12791 10811 -23602 -23602 1.2188 1.1723 -0.14536 1.3813e+05 2024-05-17 03:45:54,767 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.335684 Performance: 42.225 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:46:02,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 101.54 -12313 11128 -23442 -23442 1.2209 1.1714 -0.14524 1.383e+05 2024-05-17 03:46:35,576 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.335260 Performance: 42.225 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:46:42,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 15520 99.248 -12746 10878 -23624 -23624 1.2238 1.1705 -0.14404 1.3848e+05 2024-05-17 03:47:17,064 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.351093 Performance: 42.224 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:47:22,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 102.72 -12395 11258 -23653 -23653 1.229 1.17 -0.14325 1.3863e+05 2024-05-17 03:47:58,162 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.360558 Performance: 42.224 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:48:02,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 15560 98.715 -12680 10819 -23500 -23500 1.2321 1.1697 -0.14164 1.3881e+05 2024-05-17 03:48:36,869 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.359420 Performance: 42.227 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:48:42,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 101.25 -12431 11097 -23528 -23528 1.2345 1.1703 -0.14184 1.3895e+05 2024-05-17 03:49:16,658 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.329359 Performance: 42.229 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:49:24,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 100.55 -12694 11020 -23714 -23714 1.2362 1.1692 -0.14155 1.3916e+05 2024-05-17 03:49:58,155 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.327529 Performance: 42.228 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:50:05,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 15620 100.49 -12811 11014 -23826 -23826 1.2376 1.1698 -0.14039 1.3929e+05 2024-05-17 03:50:40,589 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.349629 Performance: 42.226 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:50:45,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 15640 99.192 -12695 10872 -23567 -23567 1.2369 1.1688 -0.13883 1.3955e+05 2024-05-17 03:51:19,068 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.339390 Performance: 42.229 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:51:25,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 98.333 -12865 10777 -23642 -23642 1.2387 1.1681 -0.13896 1.3973e+05 2024-05-17 03:52:00,269 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.354215 Performance: 42.229 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:52:08,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 15680 101.4 -12679 11113 -23792 -23792 1.2419 1.1665 -0.13831 1.3988e+05 2024-05-17 03:52:45,853 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.385835 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 03:52:51,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 99.292 -12696 10883 -23578 -23578 1.243 1.1665 -0.13806 1.4009e+05 2024-05-17 03:53:25,440 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.330784 Performance: 42.224 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:53:28,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 15720 100.34 -12942 10997 -23939 -23939 1.245 1.1661 -0.13716 1.4028e+05 2024-05-17 03:54:04,719 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.331194 Performance: 42.226 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:54:10,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 15740 98.896 -12766 10839 -23605 -23605 1.2482 1.1642 -0.1394 1.4047e+05 2024-05-17 03:54:44,867 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.338737 Performance: 42.228 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:54:51,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 15760 100.14 -12650 10976 -23626 -23626 1.2521 1.1615 -0.13797 1.4067e+05 2024-05-17 03:55:24,996 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.339326 Performance: 42.229 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:55:31,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 98.415 -12628 10786 -23415 -23415 1.256 1.1613 -0.13803 1.4081e+05 2024-05-17 03:56:06,028 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.344928 Performance: 42.228 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:56:12,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 99.747 -12632 10932 -23564 -23564 1.2595 1.1609 -0.13946 1.41e+05 2024-05-17 03:56:45,893 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.345778 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:56:54,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 15820 100.33 -12696 10996 -23692 -23692 1.265 1.1615 -0.13875 1.4113e+05 2024-05-17 03:57:28,319 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.358063 Performance: 42.228 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:57:35,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 98.936 -12850 10843 -23693 -23693 1.2693 1.1622 -0.13782 1.413e+05 2024-05-17 03:58:10,049 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.335405 Performance: 42.227 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 03:58:19,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 100.29 -12390 10992 -23381 -23381 1.2723 1.1639 -0.13751 1.4152e+05 2024-05-17 03:58:55,945 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.328462 Performance: 42.220 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 03:59:03,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 15880 99.93 -12652 10952 -23604 -23604 1.2725 1.165 -0.13663 1.4168e+05 2024-05-17 03:59:37,584 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.353426 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 03:59:46,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 99.639 -12802 10921 -23723 -23723 1.2752 1.1653 -0.13667 1.4182e+05 2024-05-17 04:00:20,906 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.352214 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 04:00:26,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 15920 99.258 -12742 10879 -23621 -23621 1.2776 1.1656 -0.13759 1.4198e+05 2024-05-17 04:01:02,261 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.334249 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 04:01:09,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 100.41 -12689 11005 -23694 -23694 1.2827 1.1669 -0.13806 1.4217e+05 2024-05-17 04:01:42,990 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.344969 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 04:01:51,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 15960 100.9 -12453 11059 -23512 -23512 1.2851 1.1686 -0.13913 1.4236e+05 2024-05-17 04:02:25,063 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.336170 Performance: 42.215 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 04:02:31,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 99.165 -12743 10869 -23611 -23611 1.2891 1.1675 -0.13814 1.4248e+05 2024-05-17 04:03:05,257 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.338597 Performance: 42.215 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 04:03:10,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 98.505 -12857 10796 -23654 -23654 1.2918 1.1694 -0.13883 1.4265e+05 2024-05-17 04:03:43,643 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.349028 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:03:51,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 16020 100.61 -12608 11027 -23635 -23635 1.295 1.1697 -0.1373 1.4281e+05 2024-05-17 04:04:26,537 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.342224 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 04:04:32,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 99.842 -12706 10943 -23649 -23649 1.2982 1.1701 -0.13766 1.4295e+05 2024-05-17 04:05:06,327 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.336607 Performance: 42.218 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:05:12,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 16060 99.405 -12815 10895 -23710 -23710 1.3008 1.1704 -0.13892 1.4311e+05 2024-05-17 04:05:48,358 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.338922 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 04:05:53,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 100.51 -12488 11016 -23503 -23503 1.3044 1.1732 -0.13791 1.4331e+05 2024-05-17 04:06:28,471 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.350587 Performance: 42.217 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:06:34,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 99.765 -12721 10934 -23655 -23655 1.3067 1.174 -0.1385 1.4345e+05 2024-05-17 04:07:07,946 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.331712 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:07:13,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 16120 100.51 -12663 11016 -23679 -23679 1.3101 1.1758 -0.13835 1.4368e+05 2024-05-17 04:07:47,927 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.342418 Performance: 42.220 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:07:53,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 16140 99.812 -12618 10940 -23558 -23558 1.315 1.1766 -0.13877 1.4386e+05 2024-05-17 04:08:27,620 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.344442 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:08:34,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 101.02 -12344 11072 -23416 -23416 1.3197 1.1761 -0.13837 1.4408e+05 2024-05-17 04:09:08,384 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.334758 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:09:12,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 16180 99.502 -12641 10906 -23546 -23546 1.3229 1.1783 -0.13913 1.4423e+05 2024-05-17 04:09:48,991 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.332631 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:09:54,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 99.271 -12688 10880 -23568 -23568 1.3287 1.1799 -0.13776 1.4444e+05 2024-05-17 04:10:30,190 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.394216 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 04:10:35,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 16220 100.93 -12626 11062 -23689 -23689 1.3304 1.1797 -0.13795 1.446e+05 2024-05-17 04:11:09,686 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.352352 Performance: 42.224 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:11:16,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 16240 100.07 -12721 10968 -23688 -23688 1.3361 1.1804 -0.13799 1.4475e+05 2024-05-17 04:11:50,912 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.334260 Performance: 42.224 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:11:55,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 16260 100.4 -12738 11003 -23741 -23741 1.3392 1.1822 -0.1389 1.4494e+05 2024-05-17 04:12:30,666 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.350532 Performance: 42.225 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:12:36,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 16280 99.365 -12888 10890 -23778 -23778 1.3435 1.183 -0.1386 1.4508e+05 2024-05-17 04:13:09,724 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.331250 Performance: 42.228 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:13:15,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 100.07 -12646 10968 -23613 -23613 1.346 1.1835 -0.13959 1.4527e+05 2024-05-17 04:13:48,740 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.350313 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:13:54,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 16320 100.36 -12820 11000 -23820 -23820 1.3513 1.1845 -0.13801 1.4543e+05 2024-05-17 04:14:29,657 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.335578 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:14:34,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 16340 98.962 -13109 10846 -23955 -23955 1.3543 1.1865 -0.13742 1.4562e+05 2024-05-17 04:15:09,813 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.341000 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:15:15,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 99.81 -12857 10939 -23796 -23796 1.3584 1.1894 -0.13587 1.4583e+05 2024-05-17 04:15:49,289 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.352600 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:15:53,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 16380 99.512 -13052 10907 -23959 -23959 1.3627 1.1908 -0.13488 1.4595e+05 2024-05-17 04:16:32,397 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.335173 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:16:38,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 100.08 -12697 10969 -23666 -23666 1.3674 1.1929 -0.13553 1.4613e+05 2024-05-17 04:17:13,238 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:00.333631 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:17:18,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 16420 100.19 -12677 10981 -23659 -23659 1.3704 1.196 -0.13589 1.4632e+05 2024-05-17 04:17:51,613 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.342640 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:17:58,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 100.53 -12623 11018 -23641 -23641 1.377 1.1965 -0.13605 1.4648e+05 2024-05-17 04:18:32,445 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.331220 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:18:38,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 16460 100.14 -12533 10975 -23508 -23508 1.3804 1.1973 -0.13534 1.467e+05 2024-05-17 04:19:11,921 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.329693 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:19:17,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 16480 99.699 -12687 10927 -23615 -23615 1.3839 1.1972 -0.13742 1.4685e+05 2024-05-17 04:19:50,974 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.350838 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:19:56,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 99.646 -12784 10921 -23705 -23705 1.3862 1.1989 -0.13538 1.47e+05 2024-05-17 04:20:33,173 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.334097 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:20:38,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 16520 100.01 -12923 10961 -23884 -23884 1.3903 1.2003 -0.13479 1.4719e+05 2024-05-17 04:21:12,397 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.345428 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:21:18,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 16540 100.7 -12721 11037 -23758 -23758 1.3948 1.2016 -0.1338 1.4742e+05 2024-05-17 04:21:54,330 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.380755 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:21:59,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 16560 99.964 -12990 10956 -23946 -23946 1.3992 1.2032 -0.13319 1.4753e+05 2024-05-17 04:22:33,300 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.332730 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:22:39,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 16580 98.373 -13029 10782 -23811 -23811 1.4034 1.2026 -0.13441 1.4773e+05 2024-05-17 04:23:14,045 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.355975 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:23:19,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 99.074 -12757 10859 -23616 -23616 1.4067 1.2019 -0.13616 1.4788e+05 2024-05-17 04:23:55,472 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.385022 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:24:00,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 16620 99.549 -12947 10911 -23858 -23858 1.4111 1.2029 -0.13732 1.4807e+05 2024-05-17 04:24:35,889 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.348284 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 04:24:41,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 16640 98.564 -13249 10803 -24051 -24051 1.4168 1.2044 -0.137 1.4822e+05 2024-05-17 04:25:15,322 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.328613 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:25:21,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 16660 101.08 -12840 11078 -23918 -23918 1.4198 1.205 -0.13704 1.484e+05 2024-05-17 04:25:55,298 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.339685 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:25:59,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 16680 100.28 -12933 10990 -23923 -23923 1.4235 1.2069 -0.13845 1.4861e+05 2024-05-17 04:26:35,488 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.331144 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:26:40,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 98.649 -12975 10812 -23788 -23788 1.4272 1.2084 -0.14047 1.488e+05 2024-05-17 04:27:13,609 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.330520 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:27:20,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 16720 99.651 -12923 10922 -23845 -23845 1.4312 1.2086 -0.14127 1.4889e+05 2024-05-17 04:27:54,970 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.362799 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:28:00,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 16740 100.9 -12898 11059 -23957 -23957 1.4347 1.2088 -0.14241 1.4907e+05 2024-05-17 04:28:34,278 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.330343 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:28:40,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 16760 98.316 -13121 10776 -23896 -23896 1.4377 1.2099 -0.14458 1.4924e+05 2024-05-17 04:29:15,168 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.330348 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:29:24,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 16780 99.958 -12869 10956 -23825 -23825 1.4403 1.2108 -0.14587 1.4945e+05 2024-05-17 04:29:57,551 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.360285 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:30:03,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 100.04 -13026 10964 -23990 -23990 1.4419 1.2129 -0.14714 1.496e+05 2024-05-17 04:30:37,774 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.331303 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:30:43,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 16820 99.975 -13010 10957 -23967 -23967 1.446 1.2142 -0.14824 1.4983e+05 2024-05-17 04:31:17,393 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.336313 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:31:24,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 16840 99.721 -12939 10930 -23869 -23869 1.4496 1.216 -0.14791 1.4997e+05 2024-05-17 04:31:59,754 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.351553 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:32:06,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 16860 99.902 -12797 10949 -23747 -23747 1.4514 1.2169 -0.14763 1.5017e+05 2024-05-17 04:32:39,620 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.328103 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:32:46,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 100.78 -12741 11046 -23787 -23787 1.4559 1.2184 -0.14791 1.5032e+05 2024-05-17 04:33:19,443 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.338389 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:33:25,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 101.67 -12689 11143 -23833 -23833 1.4605 1.2185 -0.1481 1.5051e+05 2024-05-17 04:33:58,850 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.350314 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:34:04,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 16920 99.144 -12814 10866 -23680 -23680 1.4648 1.2198 -0.14816 1.5068e+05 2024-05-17 04:34:39,032 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.331798 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:34:43,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 16940 99.717 -12849 10929 -23778 -23778 1.4692 1.2216 -0.14732 1.5087e+05 2024-05-17 04:35:17,748 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.329870 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:35:23,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 101.08 -12816 11079 -23895 -23895 1.4728 1.2224 -0.14783 1.5106e+05 2024-05-17 04:35:57,552 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.346355 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:36:06,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 99.238 -12880 10877 -23757 -23757 1.4743 1.2232 -0.14833 1.5129e+05 2024-05-17 04:36:40,741 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.353116 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:36:45,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 98.953 -12930 10845 -23775 -23775 1.4771 1.2236 -0.14879 1.5144e+05 2024-05-17 04:37:20,125 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.351875 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:37:25,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 17020 101.04 -12726 11074 -23800 -23800 1.481 1.2267 -0.14873 1.5167e+05 2024-05-17 04:37:59,417 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.332885 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:38:05,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 101.26 -12905 11099 -24004 -24004 1.4835 1.2286 -0.14965 1.5182e+05 2024-05-17 04:38:40,225 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.328499 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:38:46,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 99.697 -13207 10927 -24134 -24134 1.4891 1.2299 -0.1506 1.5196e+05 2024-05-17 04:39:20,345 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.356282 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:39:28,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 100.94 -12788 11063 -23851 -23851 1.4915 1.2298 -0.14967 1.5218e+05 2024-05-17 04:40:01,988 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.332053 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:40:08,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 101.59 -12635 11135 -23769 -23769 1.4964 1.2304 -0.15077 1.5241e+05 2024-05-17 04:40:42,536 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.351944 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:40:46,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 17120 100.44 -12612 11008 -23620 -23620 1.5002 1.2301 -0.1506 1.5257e+05 2024-05-17 04:41:22,691 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.355583 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:41:27,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 17140 98.699 -12934 10818 -23752 -23752 1.5037 1.229 -0.15104 1.527e+05 2024-05-17 04:42:01,492 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.331800 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:42:06,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 17160 99.802 -12846 10938 -23784 -23784 1.5074 1.2304 -0.15033 1.5286e+05 2024-05-17 04:42:43,355 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.345444 Performance: 42.260 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:42:52,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 17180 99.08 -12748 10859 -23608 -23608 1.5125 1.2325 -0.15212 1.5305e+05 2024-05-17 04:43:25,882 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.331056 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:43:32,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 99.585 -12938 10915 -23852 -23852 1.516 1.2352 -0.15199 1.5319e+05 2024-05-17 04:44:07,246 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.345506 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:44:15,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 17220 99.52 -12540 10908 -23448 -23448 1.5204 1.2379 -0.15332 1.5339e+05 2024-05-17 04:44:48,985 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.353241 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:44:54,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 17240 101.35 -12526 11108 -23635 -23635 1.5241 1.237 -0.1547 1.5355e+05 2024-05-17 04:45:30,383 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.338849 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:45:36,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 99.126 -12829 10864 -23693 -23693 1.5284 1.2373 -0.15342 1.5374e+05 2024-05-17 04:46:10,842 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.376617 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:46:17,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 17280 101.55 -12513 11130 -23642 -23642 1.5296 1.2376 -0.15294 1.5391e+05 2024-05-17 04:46:51,709 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.330931 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:46:58,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 100.53 -12575 11018 -23593 -23593 1.5356 1.2378 -0.15388 1.541e+05 2024-05-17 04:47:33,951 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.371965 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:47:39,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 17320 99.872 -12538 10946 -23484 -23484 1.5401 1.2408 -0.15502 1.5429e+05 2024-05-17 04:48:13,054 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.343928 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:48:18,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 17340 99.471 -12690 10902 -23592 -23592 1.543 1.2406 -0.15502 1.5445e+05 2024-05-17 04:48:53,016 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.339479 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 04:48:58,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 100.56 -12490 11022 -23512 -23512 1.5465 1.2414 -0.15382 1.5463e+05 2024-05-17 04:49:31,273 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.336496 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:49:37,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 17380 101.31 -12446 11103 -23549 -23549 1.5485 1.2441 -0.15384 1.5478e+05 2024-05-17 04:50:11,780 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.332805 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:50:17,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 101.06 -12550 11076 -23626 -23626 1.5521 1.2462 -0.1514 1.5495e+05 2024-05-17 04:50:51,530 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.363104 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:50:57,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 17420 99.538 -12683 10910 -23593 -23593 1.5564 1.2502 -0.15033 1.5514e+05 2024-05-17 04:51:31,759 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.331368 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:51:35,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 17440 100.21 -12709 10983 -23692 -23692 1.562 1.252 -0.14988 1.5529e+05 2024-05-17 04:52:11,804 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.333915 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:52:17,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 17460 99.902 -12694 10949 -23643 -23643 1.5655 1.2525 -0.14928 1.555e+05 2024-05-17 04:52:53,983 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.378566 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:52:59,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 100.59 -12583 11024 -23607 -23607 1.5707 1.2545 -0.14789 1.5567e+05 2024-05-17 04:53:32,448 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.331004 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:53:38,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 99.276 -12732 10881 -23613 -23613 1.5741 1.2557 -0.14751 1.5582e+05 2024-05-17 04:54:12,866 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.333154 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:54:19,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 17520 99.508 -12661 10906 -23568 -23568 1.5779 1.2567 -0.14748 1.5603e+05 2024-05-17 04:54:53,245 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.338486 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:55:00,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 17540 100.45 -12540 11010 -23550 -23550 1.5826 1.2578 -0.14825 1.5625e+05 2024-05-17 04:55:34,382 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.390480 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:55:40,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 17560 99.528 -12560 10908 -23468 -23468 1.5868 1.2575 -0.14747 1.5641e+05 2024-05-17 04:56:15,248 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.354511 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:56:21,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 17580 100.46 -12529 11011 -23539 -23539 1.5897 1.2601 -0.14799 1.5656e+05 2024-05-17 04:56:56,645 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.328378 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:57:02,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 99.816 -12672 10940 -23612 -23612 1.5928 1.2621 -0.14748 1.5669e+05 2024-05-17 04:57:36,111 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.332881 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:57:41,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 17620 100.35 -12459 10999 -23458 -23458 1.5957 1.2651 -0.14723 1.5691e+05 2024-05-17 04:58:15,624 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.360197 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:58:21,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 17640 99.639 -12525 10921 -23446 -23446 1.5995 1.2704 -0.14862 1.5711e+05 2024-05-17 04:58:55,306 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.330342 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:59:00,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 17660 99.194 -12574 10872 -23446 -23446 1.6024 1.2696 -0.14709 1.5728e+05 2024-05-17 04:59:34,730 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.333120 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 04:59:44,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 17680 98.612 -12636 10808 -23444 -23444 1.605 1.2709 -0.14772 1.5744e+05 2024-05-17 05:00:21,550 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.345372 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:00:26,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 100.16 -12474 10977 -23452 -23452 1.6084 1.2723 -0.14796 1.5759e+05 2024-05-17 05:01:00,615 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.330382 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:01:07,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 17720 99.61 -12632 10917 -23549 -23549 1.6115 1.2733 -0.1488 1.5776e+05 2024-05-17 05:01:40,711 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.353087 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:01:45,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 17740 100.41 -12467 11005 -23472 -23472 1.6145 1.2751 -0.14909 1.5793e+05 2024-05-17 05:02:21,397 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.332564 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:02:28,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 17760 98.932 -12743 10843 -23586 -23586 1.6164 1.2771 -0.14897 1.5812e+05 2024-05-17 05:03:01,896 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.355396 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:03:07,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 98.833 -12867 10832 -23699 -23699 1.6194 1.279 -0.14927 1.5831e+05 2024-05-17 05:03:42,081 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.334859 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:03:46,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 99.615 -12618 10918 -23536 -23536 1.6232 1.2803 -0.15157 1.5851e+05 2024-05-17 05:04:21,681 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.329420 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:04:26,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 100.74 -12517 11041 -23558 -23558 1.6271 1.282 -0.15165 1.5872e+05 2024-05-17 05:05:03,031 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.354725 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:05:08,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 99.262 -12812 10879 -23691 -23691 1.6311 1.2836 -0.15096 1.589e+05 2024-05-17 05:05:42,655 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.335282 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:05:48,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 17860 99.475 -12763 10903 -23666 -23666 1.6329 1.285 -0.15248 1.5912e+05 2024-05-17 05:06:22,671 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.337369 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:06:28,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 17880 99.974 -12778 10957 -23735 -23735 1.6353 1.2869 -0.1524 1.5927e+05 2024-05-17 05:07:02,466 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.329464 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:07:08,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 98.468 -12888 10792 -23680 -23680 1.6399 1.2883 -0.15269 1.5938e+05 2024-05-17 05:07:43,254 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.355583 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:07:49,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 17920 99.764 -12626 10934 -23560 -23560 1.6433 1.2904 -0.15285 1.5963e+05 2024-05-17 05:08:22,194 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.330730 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:08:28,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 17940 100.49 -12565 11014 -23579 -23579 1.6469 1.2917 -0.1526 1.5981e+05 2024-05-17 05:09:01,727 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.347036 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:09:07,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 98.014 -12850 10742 -23592 -23592 1.6509 1.2922 -0.15306 1.5996e+05 2024-05-17 05:09:42,112 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.338614 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:09:46,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 17980 99.773 -12834 10935 -23769 -23769 1.6552 1.2923 -0.15438 1.6014e+05 2024-05-17 05:10:21,385 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.352243 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:10:27,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 98.625 -12757 10809 -23567 -23567 1.6585 1.2926 -0.15426 1.6033e+05 2024-05-17 05:11:01,522 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.327031 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:11:08,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 99.449 -12637 10900 -23536 -23536 1.6605 1.2942 -0.15395 1.605e+05 2024-05-17 05:11:42,367 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.328685 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:11:47,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 18040 101.02 -12678 11071 -23750 -23750 1.6638 1.2945 -0.15323 1.6066e+05 2024-05-17 05:12:20,331 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.331638 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:12:26,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 18060 98.54 -12670 10800 -23470 -23470 1.6671 1.2951 -0.15481 1.6085e+05 2024-05-17 05:13:00,251 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.355115 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:13:09,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 18080 100.24 -12623 10986 -23610 -23610 1.6708 1.2969 -0.15567 1.6103e+05 2024-05-17 05:13:43,228 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.331039 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:13:47,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 101.3 -12406 11103 -23509 -23509 1.6752 1.2986 -0.15583 1.6127e+05 2024-05-17 05:14:21,730 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.329042 Performance: 42.287 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:14:28,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 18120 99.639 -12557 10921 -23478 -23478 1.6764 1.2993 -0.15534 1.6146e+05 2024-05-17 05:15:03,993 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.354319 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:15:09,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 18140 101.93 -12533 11172 -23704 -23704 1.6794 1.2992 -0.15589 1.616e+05 2024-05-17 05:15:44,071 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.335427 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:15:52,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 18160 101.09 -12637 11079 -23716 -23716 1.6804 1.2983 -0.15725 1.6174e+05 2024-05-17 05:16:29,145 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.352605 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:16:35,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 18180 99.071 -12911 10858 -23770 -23770 1.683 1.299 -0.15778 1.6191e+05 2024-05-17 05:17:09,774 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.364859 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:17:15,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 100.61 -12714 11027 -23741 -23741 1.6863 1.2984 -0.15734 1.6206e+05 2024-05-17 05:17:49,314 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.331356 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:17:56,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 18220 98.934 -12809 10843 -23653 -23653 1.6895 1.3005 -0.15751 1.6225e+05 2024-05-17 05:18:32,323 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.353401 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:18:38,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 18240 99.785 -12919 10937 -23856 -23856 1.692 1.3012 -0.15689 1.624e+05 2024-05-17 05:19:11,208 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.354556 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:19:18,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 18260 99.147 -13109 10867 -23976 -23976 1.6968 1.3005 -0.15757 1.626e+05 2024-05-17 05:19:53,700 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.335749 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:19:59,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 18280 99.292 -12873 10883 -23756 -23756 1.701 1.3013 -0.15693 1.628e+05 2024-05-17 05:20:32,657 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.359116 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:20:38,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 100.99 -13010 11069 -24079 -24079 1.7049 1.2999 -0.15644 1.6294e+05 2024-05-17 05:21:12,682 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.327484 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:21:17,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 18320 99.146 -13194 10867 -24060 -24060 1.7084 1.3014 -0.15557 1.6313e+05 2024-05-17 05:21:53,110 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.362860 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:22:05,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 18340 99.188 -13089 10871 -23960 -23960 1.7138 1.3014 -0.15544 1.6329e+05 2024-05-17 05:22:40,224 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.377903 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:22:46,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 18360 99.742 -12927 10932 -23859 -23859 1.7171 1.301 -0.15864 1.6351e+05 2024-05-17 05:23:20,578 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.342439 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:23:27,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 101.46 -12445 11120 -23566 -23566 1.7217 1.3022 -0.16049 1.6371e+05 2024-05-17 05:24:00,734 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.347154 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:24:06,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 97.964 -13156 10737 -23893 -23893 1.7254 1.3038 -0.16134 1.6388e+05 2024-05-17 05:24:44,309 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.383419 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:24:51,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 18420 100.9 -13002 11059 -24060 -24060 1.7299 1.3043 -0.16049 1.6405e+05 2024-05-17 05:25:26,457 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.333388 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:25:31,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 18440 99.542 -13126 10910 -24035 -24035 1.7333 1.3041 -0.16132 1.6421e+05 2024-05-17 05:26:05,166 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.332341 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:26:11,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 18460 100.6 -12862 11026 -23887 -23887 1.7359 1.3029 -0.16165 1.6438e+05 2024-05-17 05:26:46,324 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.327930 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:26:52,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 18480 100.67 -12749 11033 -23782 -23782 1.7367 1.3036 -0.16226 1.6457e+05 2024-05-17 05:27:27,938 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.338548 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 05:27:35,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 100.58 -12777 11024 -23801 -23801 1.7386 1.3028 -0.16216 1.6474e+05 2024-05-17 05:28:14,647 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.383065 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:28:20,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 18520 100.49 -12665 11014 -23679 -23679 1.7402 1.3023 -0.16073 1.6492e+05 2024-05-17 05:28:55,163 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.343306 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:29:01,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 100.4 -12792 11004 -23796 -23796 1.7423 1.3021 -0.16022 1.6509e+05 2024-05-17 05:29:35,616 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.353698 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:29:44,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 18560 100.2 -12986 10982 -23968 -23968 1.7452 1.3011 -0.16001 1.6523e+05 2024-05-17 05:30:19,713 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.378839 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:30:25,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 18580 98.936 -13081 10844 -23925 -23925 1.7466 1.3007 -0.16041 1.6544e+05 2024-05-17 05:30:59,884 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.340743 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:31:08,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 100.9 -12730 11058 -23789 -23789 1.7469 1.3002 -0.16191 1.6561e+05 2024-05-17 05:31:42,130 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.333052 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:31:48,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 18620 99.676 -12808 10925 -23733 -23733 1.7494 1.2991 -0.16443 1.6578e+05 2024-05-17 05:32:25,820 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.338908 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:32:39,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 18640 100.55 -12851 11021 -23871 -23871 1.7531 1.2999 -0.16508 1.6599e+05 2024-05-17 05:33:14,821 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.360812 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:33:20,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 18660 100.53 -12784 11018 -23802 -23802 1.755 1.2987 -0.1661 1.6621e+05 2024-05-17 05:33:55,103 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.355262 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:34:00,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 18680 99.985 -12751 10958 -23710 -23710 1.7563 1.2997 -0.16721 1.6634e+05 2024-05-17 05:34:33,963 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.331128 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:34:40,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 100.44 -12800 11009 -23808 -23808 1.7589 1.2984 -0.1663 1.6653e+05 2024-05-17 05:35:15,919 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.350414 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:35:23,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 18720 100.81 -12864 11049 -23913 -23913 1.7614 1.2981 -0.16445 1.6671e+05 2024-05-17 05:35:57,506 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.356030 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:36:03,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 18740 99.81 -12815 10939 -23754 -23754 1.7625 1.2964 -0.16368 1.669e+05 2024-05-17 05:36:37,764 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.330355 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:36:49,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 18760 100.46 -12789 11011 -23800 -23800 1.7654 1.2954 -0.16479 1.671e+05 2024-05-17 05:37:22,496 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.329706 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:37:28,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 100.68 -12728 11035 -23763 -23763 1.767 1.2935 -0.16624 1.673e+05 2024-05-17 05:38:02,097 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.378830 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:38:09,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 100.15 -12748 10976 -23724 -23724 1.7688 1.2937 -0.16654 1.6751e+05 2024-05-17 05:38:43,456 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.332187 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:38:48,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 101.14 -12779 11085 -23865 -23865 1.7717 1.2934 -0.16647 1.6767e+05 2024-05-17 05:39:21,470 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.326063 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:39:27,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 18840 100.71 -12883 11038 -23921 -23921 1.7727 1.291 -0.16809 1.6778e+05 2024-05-17 05:40:01,307 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.377092 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:40:06,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 18860 100.73 -12792 11041 -23833 -23833 1.7716 1.2912 -0.16904 1.6801e+05 2024-05-17 05:40:41,889 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.330160 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:40:47,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 18880 100.66 -12724 11033 -23756 -23756 1.7708 1.291 -0.17049 1.6815e+05 2024-05-17 05:41:23,368 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.372177 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:41:29,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 99.473 -12995 10902 -23897 -23897 1.772 1.2904 -0.17052 1.6831e+05 2024-05-17 05:42:03,495 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.340691 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:42:10,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 18920 102.03 -12541 11182 -23723 -23723 1.773 1.2887 -0.17104 1.6852e+05 2024-05-17 05:42:45,088 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.344910 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:42:51,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 18940 99.104 -12898 10862 -23760 -23760 1.7728 1.2884 -0.17202 1.6866e+05 2024-05-17 05:43:26,768 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.364326 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:43:30,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 99.898 -12854 10949 -23803 -23803 1.7757 1.2882 -0.17087 1.6889e+05 2024-05-17 05:44:05,889 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.352168 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:44:16,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 18980 99.393 -12909 10894 -23803 -23803 1.7758 1.2899 -0.17151 1.6905e+05 2024-05-17 05:44:52,796 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.357331 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:44:57,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 100.14 -12952 10975 -23927 -23927 1.776 1.2894 -0.17313 1.6923e+05 2024-05-17 05:45:32,498 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.340344 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:45:38,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 19020 99.633 -13081 10920 -24001 -24001 1.7762 1.2881 -0.17516 1.694e+05 2024-05-17 05:46:11,426 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.331958 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:46:17,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 99.065 -13195 10858 -24053 -24053 1.7769 1.2886 -0.17479 1.6955e+05 2024-05-17 05:46:51,000 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.354040 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:46:59,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 19060 101.5 -12781 11125 -23906 -23906 1.7786 1.2894 -0.17566 1.6976e+05 2024-05-17 05:47:33,467 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.331659 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:47:38,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 19080 99.681 -12833 10925 -23758 -23758 1.7781 1.2894 -0.1768 1.6993e+05 2024-05-17 05:48:13,390 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.339455 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:48:20,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 100.05 -12816 10965 -23781 -23781 1.7784 1.2888 -0.17631 1.7009e+05 2024-05-17 05:48:54,416 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.347945 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:49:00,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 19120 100.84 -12695 11052 -23747 -23747 1.7796 1.289 -0.17711 1.7031e+05 2024-05-17 05:49:35,283 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.351470 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:49:41,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 19140 99.733 -12781 10931 -23712 -23712 1.7824 1.2878 -0.17624 1.7052e+05 2024-05-17 05:50:16,885 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.355131 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:50:23,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 19160 99.548 -12938 10911 -23849 -23849 1.7839 1.2875 -0.17671 1.7071e+05 2024-05-17 05:50:59,724 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.331331 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:51:06,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 19180 100.53 -12742 11019 -23761 -23761 1.7841 1.289 -0.17721 1.7088e+05 2024-05-17 05:51:40,771 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.360184 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:51:46,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 101.41 -12752 11115 -23867 -23867 1.786 1.2874 -0.17751 1.7105e+05 2024-05-17 05:52:20,252 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.333668 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:52:28,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 19220 99.289 -12687 10882 -23569 -23569 1.7849 1.2866 -0.1776 1.713e+05 2024-05-17 05:53:02,790 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.338969 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:53:08,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 98.932 -13005 10843 -23848 -23848 1.7854 1.287 -0.17704 1.7149e+05 2024-05-17 05:53:44,694 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.356018 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:53:49,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 19260 101.33 -12618 11106 -23725 -23725 1.7868 1.2857 -0.17846 1.7166e+05 2024-05-17 05:54:23,481 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.350772 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:54:28,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 19280 100.07 -12813 10968 -23781 -23781 1.7881 1.2855 -0.18057 1.7182e+05 2024-05-17 05:55:02,089 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.329678 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:55:07,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 101.4 -12452 11113 -23565 -23565 1.7889 1.2853 -0.18231 1.7202e+05 2024-05-17 05:55:42,178 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.330461 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:55:46,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 19320 99.906 -12610 10950 -23560 -23560 1.7883 1.285 -0.18299 1.7222e+05 2024-05-17 05:56:20,140 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.327540 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:56:26,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 19340 100.39 -12560 11003 -23564 -23564 1.7914 1.2868 -0.18292 1.7241e+05 2024-05-17 05:56:59,833 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.332568 Performance: 42.260 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:57:08,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 99.829 -12719 10941 -23661 -23661 1.7929 1.2883 -0.18277 1.7251e+05 2024-05-17 05:57:43,232 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.329359 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:57:49,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 19380 100.18 -12647 10980 -23628 -23628 1.793 1.2903 -0.18264 1.7274e+05 2024-05-17 05:58:22,479 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.339342 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 05:58:30,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 98.613 -13096 10808 -23904 -23904 1.7932 1.2923 -0.18258 1.7287e+05 2024-05-17 05:59:06,393 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.378508 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:59:13,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 100.7 -13129 11037 -24166 -24166 1.7944 1.2919 -0.18247 1.7302e+05 2024-05-17 05:59:47,856 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.345492 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 05:59:53,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 19440 99.962 -13094 10956 -24050 -24050 1.7967 1.2912 -0.18348 1.7323e+05 2024-05-17 06:00:28,258 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.352245 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:00:33,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 19460 99.433 -13193 10898 -24091 -24091 1.7973 1.2912 -0.18439 1.7341e+05 2024-05-17 06:01:08,737 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.329020 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:01:14,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 19480 100 -13009 10960 -23969 -23969 1.7979 1.2911 -0.18409 1.7358e+05 2024-05-17 06:01:49,017 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.351341 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:01:55,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 99.338 -13147 10888 -24035 -24035 1.7992 1.292 -0.18349 1.7375e+05 2024-05-17 06:02:29,636 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.336224 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:02:33,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 19520 99.657 -13286 10922 -24208 -24208 1.7989 1.2909 -0.18304 1.7394e+05 2024-05-17 06:03:09,636 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.327692 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 06:03:15,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 98.54 -13167 10800 -23968 -23968 1.7993 1.2913 -0.18233 1.7413e+05 2024-05-17 06:03:51,474 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.371107 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:03:58,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 19560 99.175 -13165 10870 -24034 -24034 1.8001 1.2938 -0.18348 1.7433e+05 2024-05-17 06:04:31,594 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.327672 Performance: 42.258 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 06:04:37,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 19580 100.05 -13059 10966 -24024 -24024 1.8012 1.2941 -0.18428 1.745e+05 2024-05-17 06:05:12,976 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.330239 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:05:19,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 97.896 -13612 10730 -24341 -24341 1.801 1.2961 -0.18307 1.7467e+05 2024-05-17 06:05:54,159 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.352078 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:05:59,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 19620 98.129 -13272 10755 -24027 -24027 1.803 1.2987 -0.18287 1.7486e+05 2024-05-17 06:06:33,963 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.332057 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 06:06:39,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 19640 98.955 -12916 10846 -23761 -23761 1.8049 1.2985 -0.18199 1.7508e+05 2024-05-17 06:07:14,510 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.378463 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 06:07:19,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 100.15 -13033 10977 -24010 -24010 1.8065 1.2992 -0.18005 1.7523e+05 2024-05-17 06:07:54,510 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.342455 Performance: 42.260 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 06:08:00,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 19680 99.346 -13039 10888 -23927 -23927 1.8071 1.2997 -0.18062 1.7541e+05 2024-05-17 06:08:34,734 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.351234 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 06:08:40,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 99.144 -13213 10866 -24079 -24079 1.8079 1.3005 -0.1827 1.7555e+05 2024-05-17 06:09:15,102 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.327122 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 06:09:23,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 19720 100.87 -12926 11055 -23981 -23981 1.8064 1.3017 -0.18176 1.7575e+05 2024-05-17 06:10:00,150 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.331326 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:10:05,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 19740 101.98 -13091 11177 -24269 -24269 1.8072 1.3037 -0.18182 1.7591e+05 2024-05-17 06:10:40,260 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.353138 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:10:45,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 19760 99.937 -13158 10953 -24112 -24112 1.8081 1.3029 -0.18096 1.7612e+05 2024-05-17 06:11:21,309 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.333537 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:11:32,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 100.31 -12925 10994 -23918 -23918 1.8076 1.3055 -0.18108 1.7639e+05 2024-05-17 06:12:07,858 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.335613 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:12:13,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 100.88 -12964 11056 -24020 -24020 1.808 1.3058 -0.18135 1.7655e+05 2024-05-17 06:12:47,459 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.350132 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:12:53,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 99.885 -13267 10948 -24214 -24214 1.8071 1.3064 -0.18007 1.7669e+05 2024-05-17 06:13:28,270 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.346313 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:13:33,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 19840 98.501 -13327 10796 -24123 -24123 1.8084 1.3075 -0.17826 1.7692e+05 2024-05-17 06:14:07,705 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.335788 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:14:14,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 19860 98.196 -13305 10762 -24068 -24068 1.8104 1.3084 -0.1783 1.7705e+05 2024-05-17 06:14:48,507 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.328620 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:14:53,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 19880 101.74 -12822 11150 -23972 -23972 1.8126 1.3067 -0.17861 1.7727e+05 2024-05-17 06:15:29,285 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.346005 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:15:35,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 99.612 -13110 10918 -24028 -24028 1.8131 1.3091 -0.17875 1.7743e+05 2024-05-17 06:16:10,234 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.359450 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:16:19,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 19920 99.716 -12849 10929 -23778 -23778 1.8145 1.3109 -0.17993 1.7763e+05 2024-05-17 06:16:52,742 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.334158 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:16:59,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 99.336 -13111 10887 -23998 -23998 1.8159 1.3113 -0.17931 1.7777e+05 2024-05-17 06:17:32,463 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.328056 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:17:40,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 19960 100.51 -12912 11016 -23928 -23928 1.818 1.3118 -0.17799 1.7795e+05 2024-05-17 06:18:15,449 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.331879 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:18:21,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 19980 99.135 -13100 10865 -23965 -23965 1.8201 1.314 -0.17776 1.7804e+05 2024-05-17 06:18:56,594 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.385747 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:19:01,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 101.05 -12984 11075 -24059 -24059 1.8199 1.3132 -0.17841 1.7823e+05 2024-05-17 06:19:36,741 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.330748 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:19:42,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100100 20020 100.58 -13069 11023 -24092 -24092 1.82 1.3141 -0.17729 1.7842e+05 2024-05-17 06:20:17,737 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.355343 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:20:25,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100200 20040 99.175 -12996 10870 -23866 -23866 1.8201 1.314 -0.17877 1.7867e+05 2024-05-17 06:20:59,725 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.334674 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:21:04,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 100.85 -13088 11053 -24141 -24141 1.8203 1.3165 -0.17915 1.7882e+05 2024-05-17 06:21:38,944 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.357922 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:21:44,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100400 20080 100.28 -13073 10991 -24064 -24064 1.8227 1.3181 -0.17776 1.7902e+05 2024-05-17 06:22:18,580 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.332395 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:22:25,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 101.42 -12796 11116 -23912 -23912 1.8245 1.3195 -0.17734 1.7922e+05 2024-05-17 06:23:00,038 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.361905 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:23:08,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100600 20120 99.337 -12984 10887 -23872 -23872 1.8262 1.3198 -0.17704 1.7937e+05 2024-05-17 06:23:41,468 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.334173 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:23:47,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100700 20140 99.659 -12956 10923 -23878 -23878 1.827 1.3219 -0.17498 1.7959e+05 2024-05-17 06:24:22,154 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.356718 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:24:27,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100800 20160 99.339 -12990 10888 -23878 -23878 1.8279 1.3225 -0.17475 1.7974e+05 2024-05-17 06:25:02,214 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.353581 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:25:08,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100900 20180 100.39 -13072 11003 -24076 -24076 1.8296 1.3239 -0.1754 1.7983e+05 2024-05-17 06:25:42,699 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.354093 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:25:51,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 100.52 -13036 11017 -24053 -24053 1.8288 1.3268 -0.175 1.8003e+05 2024-05-17 06:26:26,114 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.335411 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:26:34,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101100 20220 101.89 -12746 11168 -23913 -23913 1.8278 1.328 -0.17479 1.8024e+05 2024-05-17 06:27:08,687 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.359800 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:27:13,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101200 20240 99.415 -13076 10896 -23972 -23972 1.8273 1.329 -0.17553 1.8036e+05 2024-05-17 06:27:50,655 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.326726 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:27:56,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 98.071 -13284 10749 -24033 -24033 1.8281 1.3314 -0.17446 1.8057e+05 2024-05-17 06:28:32,890 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.350955 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:28:39,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101400 20280 100.71 -13055 11038 -24092 -24092 1.8286 1.3338 -0.17586 1.8072e+05 2024-05-17 06:29:12,991 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.329994 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:29:19,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 99.325 -12907 10886 -23793 -23793 1.8297 1.3358 -0.17545 1.8094e+05 2024-05-17 06:29:54,594 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.353896 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:29:59,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101600 20320 100.28 -12872 10991 -23863 -23863 1.8311 1.337 -0.17704 1.8111e+05 2024-05-17 06:30:34,115 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.339590 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:30:40,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101700 20340 101.4 -12710 11113 -23823 -23823 1.832 1.3385 -0.17629 1.8127e+05 2024-05-17 06:31:14,645 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.334251 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:31:19,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101800 20360 100.7 -12878 11037 -23915 -23915 1.8314 1.3401 -0.17677 1.8146e+05 2024-05-17 06:31:54,652 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.353643 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:31:59,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101900 20380 101.12 -12683 11082 -23765 -23765 1.8318 1.3417 -0.17759 1.8162e+05 2024-05-17 06:32:34,182 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.352480 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:32:42,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 101.02 -13069 11071 -24140 -24140 1.8316 1.3433 -0.17774 1.8179e+05 2024-05-17 06:33:16,423 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.333870 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:33:31,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102100 20420 99.004 -13112 10851 -23963 -23963 1.8318 1.3456 -0.17729 1.8203e+05 2024-05-17 06:34:06,444 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.343358 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 06:34:19,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102200 20440 98.774 -13066 10826 -23891 -23891 1.833 1.3459 -0.17612 1.8217e+05 2024-05-17 06:34:53,840 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.347335 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:34:58,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102300 20460 99.775 -12805 10936 -23741 -23741 1.8326 1.3486 -0.17624 1.8236e+05 2024-05-17 06:35:34,920 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.354145 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:35:40,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102400 20480 100.02 -13071 10963 -24034 -24034 1.8323 1.3498 -0.1759 1.825e+05 2024-05-17 06:36:14,957 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.364001 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:36:20,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102500 20500 99.125 -13085 10864 -23949 -23949 1.8333 1.352 -0.17641 1.827e+05 2024-05-17 06:36:54,116 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.327290 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:37:00,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 99.727 -12882 10930 -23812 -23812 1.8356 1.3525 -0.17532 1.8288e+05 2024-05-17 06:37:34,081 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.374424 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:37:38,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102700 20540 100.27 -12883 10990 -23873 -23873 1.8353 1.3525 -0.17552 1.8303e+05 2024-05-17 06:38:15,338 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.326311 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:38:24,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102800 20560 102.52 -12729 11236 -23965 -23965 1.8351 1.3531 -0.1751 1.8324e+05 2024-05-17 06:38:58,026 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.349664 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:39:05,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102900 20580 100.19 -13055 10981 -24037 -24037 1.8354 1.3523 -0.17513 1.8342e+05 2024-05-17 06:39:39,260 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.336175 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:39:49,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103000 20600 99.969 -12972 10957 -23929 -23929 1.8353 1.3529 -0.17527 1.8363e+05 2024-05-17 06:40:25,286 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.346561 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:40:39,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103100 20620 100.1 -13460 10971 -24431 -24431 1.8345 1.3558 -0.17631 1.838e+05 2024-05-17 06:41:15,431 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.331717 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:41:28,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103200 20640 100.73 -12985 11040 -24025 -24025 1.835 1.3566 -0.17584 1.8397e+05 2024-05-17 06:42:06,498 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.336875 Performance: 42.212 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:42:11,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103300 20660 100.1 -13084 10971 -24055 -24055 1.8366 1.3555 -0.17531 1.8419e+05 2024-05-17 06:42:46,519 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.347995 Performance: 42.213 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:42:52,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103400 20680 99.537 -13187 10909 -24096 -24096 1.8365 1.3568 -0.17753 1.8435e+05 2024-05-17 06:43:25,632 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.357732 Performance: 42.214 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:43:30,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 100.78 -12932 11045 -23977 -23977 1.838 1.3587 -0.17725 1.8452e+05 2024-05-17 06:44:04,898 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.356224 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:44:10,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 101.38 -12738 11111 -23850 -23850 1.8386 1.3595 -0.17863 1.8469e+05 2024-05-17 06:44:45,532 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.336655 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:44:51,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103700 20740 100.35 -12926 10998 -23925 -23925 1.8402 1.3582 -0.17896 1.8489e+05 2024-05-17 06:45:27,195 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.355084 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:45:33,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103800 20760 102.44 -12783 11228 -24010 -24010 1.8416 1.3601 -0.17894 1.8503e+05 2024-05-17 06:46:08,168 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.355311 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:46:16,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 98.609 -13013 10808 -23820 -23820 1.8423 1.3627 -0.17871 1.8521e+05 2024-05-17 06:46:52,070 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.334449 Performance: 42.213 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:46:57,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104000 20800 100.03 -12910 10963 -23872 -23872 1.8436 1.3618 -0.17919 1.8543e+05 2024-05-17 06:47:31,423 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.352919 Performance: 42.214 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:47:38,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 100.76 -12727 11043 -23770 -23770 1.8448 1.364 -0.17799 1.856e+05 2024-05-17 06:48:12,243 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.334851 Performance: 42.214 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:48:17,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104200 20840 100.66 -12939 11033 -23971 -23971 1.8458 1.3642 -0.17823 1.8577e+05 2024-05-17 06:48:52,742 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.376972 Performance: 42.215 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:48:58,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104300 20860 100.06 -12946 10967 -23913 -23913 1.8476 1.365 -0.18051 1.8595e+05 2024-05-17 06:49:32,630 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.374254 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:49:38,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 98.885 -13149 10838 -23987 -23987 1.8483 1.3655 -0.18018 1.861e+05 2024-05-17 06:50:14,976 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.330408 Performance: 42.214 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 06:50:19,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 99.413 -12978 10896 -23874 -23874 1.848 1.368 -0.18081 1.8629e+05 2024-05-17 06:50:53,097 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.330457 Performance: 42.217 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:50:58,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104600 20920 99.108 -13031 10862 -23893 -23893 1.8483 1.3678 -0.17974 1.8649e+05 2024-05-17 06:51:31,536 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.345674 Performance: 42.220 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:51:36,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104700 20940 100.01 -13211 10961 -24173 -24173 1.8481 1.3683 -0.17917 1.8669e+05 2024-05-17 06:52:11,946 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.329321 Performance: 42.220 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:52:17,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104800 20960 98.449 -13388 10790 -24178 -24178 1.8485 1.37 -0.17902 1.8688e+05 2024-05-17 06:52:51,405 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.340606 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:52:56,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104900 20980 99.885 -13188 10948 -24136 -24136 1.848 1.3724 -0.17845 1.8703e+05 2024-05-17 06:53:31,091 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.357273 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:53:35,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 100.03 -13120 10964 -24084 -24084 1.8475 1.3747 -0.17856 1.8723e+05 2024-05-17 06:54:10,979 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.332218 Performance: 42.224 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:54:17,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105100 21020 100.86 -13250 11054 -24304 -24304 1.8497 1.3753 -0.17883 1.8738e+05 2024-05-17 06:54:53,566 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.359114 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:54:59,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105200 21040 100.69 -13247 11036 -24282 -24282 1.8502 1.3751 -0.1799 1.8758e+05 2024-05-17 06:55:33,873 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.341926 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:55:38,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105300 21060 100.04 -13259 10965 -24223 -24223 1.8511 1.3772 -0.18011 1.8778e+05 2024-05-17 06:56:14,382 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.344806 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 06:56:19,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105400 21080 101.57 -13100 11133 -24232 -24232 1.8493 1.3781 -0.18113 1.8794e+05 2024-05-17 06:56:53,153 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.332387 Performance: 42.225 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:56:58,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105500 21100 99.516 -13491 10907 -24398 -24398 1.8495 1.3806 -0.18089 1.8813e+05 2024-05-17 06:57:33,436 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.327803 Performance: 42.226 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:57:40,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105600 21120 99.653 -13289 10922 -24211 -24211 1.8505 1.3822 -0.18047 1.8828e+05 2024-05-17 06:58:13,831 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.352431 Performance: 42.226 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:58:21,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105700 21140 100.19 -13109 10980 -24089 -24089 1.8512 1.3839 -0.18159 1.885e+05 2024-05-17 06:58:54,896 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.331788 Performance: 42.226 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:59:00,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105800 21160 98.724 -13325 10820 -24145 -24145 1.8528 1.3831 -0.18347 1.8866e+05 2024-05-17 06:59:34,757 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.356486 Performance: 42.227 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 06:59:40,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105900 21180 99.893 -13081 10948 -24030 -24030 1.8542 1.3823 -0.18348 1.889e+05 2024-05-17 07:00:14,353 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.327636 Performance: 42.229 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:00:21,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106000 21200 100 -13223 10960 -24183 -24183 1.8549 1.3839 -0.18412 1.8913e+05 2024-05-17 07:00:56,124 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.327309 Performance: 42.228 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:01:01,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106100 21220 100.83 -13474 11051 -24525 -24525 1.8571 1.3848 -0.18485 1.8926e+05 2024-05-17 07:01:35,460 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.329006 Performance: 42.229 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:01:40,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106200 21240 99.992 -13026 10959 -23985 -23985 1.8562 1.3853 -0.18403 1.8948e+05 2024-05-17 07:02:15,455 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.379802 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:02:19,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106300 21260 99.367 -13374 10891 -24264 -24264 1.8564 1.3862 -0.1856 1.8965e+05 2024-05-17 07:02:54,657 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.327831 Performance: 42.232 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:03:00,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 101.21 -13067 11092 -24160 -24160 1.8575 1.3873 -0.18785 1.8982e+05 2024-05-17 07:03:36,508 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.334175 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:03:40,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106500 21300 99.268 -13244 10880 -24124 -24124 1.8578 1.3883 -0.18932 1.8996e+05 2024-05-17 07:04:14,659 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.330317 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:04:20,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106600 21320 99.062 -13087 10857 -23945 -23945 1.8595 1.3887 -0.18999 1.9015e+05 2024-05-17 07:04:54,927 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.385356 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:05:00,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106700 21340 100.35 -13214 10999 -24212 -24212 1.8601 1.3901 -0.1905 1.9035e+05 2024-05-17 07:05:34,418 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.356151 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:05:41,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106800 21360 100.04 -12961 10964 -23925 -23925 1.8598 1.3906 -0.19184 1.9056e+05 2024-05-17 07:06:16,287 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.379916 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:06:22,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 100.59 -12898 11025 -23922 -23922 1.8598 1.3906 -0.1921 1.9072e+05 2024-05-17 07:06:56,889 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.349666 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:07:03,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 100.33 -13006 10996 -24002 -24002 1.8613 1.3912 -0.19062 1.9087e+05 2024-05-17 07:07:39,444 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.350938 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:07:48,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107100 21420 101.32 -12830 11105 -23935 -23935 1.861 1.3927 -0.19136 1.9109e+05 2024-05-17 07:08:23,206 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.355893 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:08:33,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 99.63 -12938 10920 -23857 -23857 1.8624 1.3916 -0.19197 1.913e+05 2024-05-17 07:09:07,107 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.339804 Performance: 42.228 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:09:21,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107300 21460 98.501 -13004 10796 -23800 -23800 1.8631 1.3924 -0.19125 1.9155e+05 2024-05-17 07:09:57,355 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.331066 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:10:07,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107400 21480 100.37 -13040 11001 -24041 -24041 1.8652 1.3935 -0.19386 1.9173e+05 2024-05-17 07:10:41,394 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.352564 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 07:10:46,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 100.62 -12855 11028 -23883 -23883 1.8647 1.3951 -0.19428 1.9189e+05 2024-05-17 07:11:21,354 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.332269 Performance: 42.217 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:11:26,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 99.598 -13150 10916 -24066 -24066 1.8672 1.3942 -0.19376 1.9204e+05 2024-05-17 07:12:01,995 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.356852 Performance: 42.217 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:12:07,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107700 21540 99.463 -13096 10901 -23997 -23997 1.8673 1.3931 -0.19456 1.9221e+05 2024-05-17 07:12:41,560 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.355146 Performance: 42.218 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:12:46,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107800 21560 100.65 -13031 11031 -24062 -24062 1.8682 1.3939 -0.19512 1.9237e+05 2024-05-17 07:13:21,438 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.332397 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:13:28,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 99.271 -13161 10880 -24041 -24041 1.8689 1.3942 -0.19649 1.9252e+05 2024-05-17 07:14:01,441 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.330029 Performance: 42.220 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:14:05,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 99.994 -12914 10959 -23873 -23873 1.8695 1.397 -0.19744 1.927e+05 2024-05-17 07:14:41,718 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.345141 Performance: 42.221 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:14:46,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108100 21620 98.98 -13061 10848 -23909 -23909 1.8703 1.3999 -0.19802 1.9285e+05 2024-05-17 07:15:20,576 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.331763 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:15:27,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 99.957 -12838 10955 -23793 -23793 1.87 1.4009 -0.19881 1.9306e+05 2024-05-17 07:16:00,634 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.332316 Performance: 42.224 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:16:06,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108300 21660 100.72 -12680 11039 -23719 -23719 1.8697 1.4022 -0.19947 1.9322e+05 2024-05-17 07:16:41,356 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.342970 Performance: 42.224 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:16:48,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108400 21680 99.1 -13007 10861 -23868 -23868 1.8704 1.4026 -0.19997 1.9339e+05 2024-05-17 07:17:23,009 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.383220 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:17:29,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108500 21700 97.553 -12946 10692 -23638 -23638 1.8709 1.4035 -0.20036 1.9362e+05 2024-05-17 07:18:03,692 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.352379 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:18:13,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108600 21720 98.9 -13199 10840 -24039 -24039 1.8702 1.4049 -0.20062 1.9377e+05 2024-05-17 07:18:46,565 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.332848 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:18:55,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108700 21740 100.22 -12953 10985 -23937 -23937 1.8711 1.4072 -0.19864 1.9396e+05 2024-05-17 07:19:32,444 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.353860 Performance: 42.217 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:19:37,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108800 21760 99.161 -13036 10868 -23905 -23905 1.8709 1.4086 -0.19814 1.9415e+05 2024-05-17 07:20:11,047 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.331377 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:20:16,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 99.223 -13033 10875 -23908 -23908 1.8717 1.4091 -0.19858 1.9433e+05 2024-05-17 07:20:53,205 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.329445 Performance: 42.218 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:20:58,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 100.4 -12903 11004 -23907 -23907 1.8708 1.4108 -0.19773 1.9451e+05 2024-05-17 07:21:31,520 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.342574 Performance: 42.220 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:21:39,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 99.673 -12825 10924 -23749 -23749 1.8698 1.4138 -0.19837 1.9472e+05 2024-05-17 07:22:13,343 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.342106 Performance: 42.220 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:22:17,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109200 21840 100.35 -12718 10998 -23717 -23717 1.8688 1.4148 -0.2003 1.9496e+05 2024-05-17 07:22:58,995 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.339824 Performance: 42.215 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 07:23:04,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 98.795 -12782 10828 -23610 -23610 1.8673 1.4169 -0.20122 1.9517e+05 2024-05-17 07:23:38,104 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.329672 Performance: 42.217 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:23:44,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109400 21880 102.44 -12446 11228 -23674 -23674 1.8665 1.4195 -0.2008 1.9535e+05 2024-05-17 07:24:19,701 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.354330 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 07:24:25,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 98.749 -12843 10823 -23666 -23666 1.8648 1.4212 -0.20128 1.9549e+05 2024-05-17 07:25:00,491 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.379533 Performance: 42.216 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-17 07:25:05,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 98.989 -12864 10849 -23713 -23713 1.8661 1.4237 -0.20314 1.9567e+05 2024-05-17 07:25:39,890 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.347338 Performance: 42.218 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:25:46,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109700 21940 101.28 -12550 11100 -23650 -23650 1.8672 1.4255 -0.20143 1.9584e+05 2024-05-17 07:26:20,750 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.344800 Performance: 42.218 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:26:26,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 101.97 -12324 11176 -23500 -23500 1.8673 1.4273 -0.20333 1.9606e+05 2024-05-17 07:27:00,729 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.351661 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:27:07,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109900 21980 100.45 -12572 11009 -23582 -23582 1.8677 1.4288 -0.20359 1.962e+05 2024-05-17 07:27:41,011 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.329861 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:27:46,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110000 22000 99.396 -12664 10894 -23558 -23558 1.868 1.4306 -0.20477 1.9637e+05 2024-05-17 07:28:20,231 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.346521 Performance: 42.221 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:28:26,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110100 22020 100.26 -12727 10989 -23716 -23716 1.8671 1.4325 -0.20439 1.9653e+05 2024-05-17 07:29:00,268 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.328654 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:29:05,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110200 22040 101.45 -12643 11119 -23762 -23762 1.8676 1.4354 -0.20451 1.9671e+05 2024-05-17 07:29:39,891 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.339159 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:29:47,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110300 22060 101.3 -12835 11102 -23937 -23937 1.8692 1.4358 -0.20384 1.9689e+05 2024-05-17 07:30:23,056 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.378192 Performance: 42.221 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:30:33,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 99.747 -12876 10932 -23808 -23808 1.8709 1.4404 -0.20458 1.9706e+05 2024-05-17 07:31:07,771 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.365116 Performance: 42.217 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:31:13,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110500 22100 99.208 -12864 10873 -23738 -23738 1.8703 1.4439 -0.20348 1.972e+05 2024-05-17 07:31:46,915 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.344454 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:31:52,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 101.22 -12776 11093 -23870 -23870 1.8722 1.445 -0.20363 1.974e+05 2024-05-17 07:32:27,935 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.378296 Performance: 42.219 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:32:32,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110700 22140 98.87 -13006 10836 -23842 -23842 1.873 1.4462 -0.20542 1.9758e+05 2024-05-17 07:33:06,835 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.344171 Performance: 42.221 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:33:12,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110800 22160 99.381 -13078 10892 -23970 -23970 1.8733 1.4483 -0.2049 1.9769e+05 2024-05-17 07:33:46,286 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.345747 Performance: 42.222 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:33:52,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110900 22180 100.92 -12921 11061 -23982 -23982 1.8733 1.45 -0.20576 1.9784e+05 2024-05-17 07:34:26,876 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.343380 Performance: 42.223 ns/day 0.568 hours/ns 2.443 steps/s 2024-05-17 07:34:31,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111000 22200 100.6 -12859 11026 -23885 -23885 1.8738 1.4495 -0.20622 1.9803e+05 2024-05-17 07:35:04,813 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.333580 Performance: 42.225 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:35:10,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111100 22220 100.79 -12749 11046 -23796 -23796 1.872 1.4505 -0.20799 1.9817e+05 2024-05-17 07:35:43,663 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.331810 Performance: 42.227 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:35:48,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 101.1 -12555 11081 -23636 -23636 1.8727 1.4519 -0.20847 1.9834e+05 2024-05-17 07:36:21,275 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.333716 Performance: 42.230 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:36:27,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111300 22260 99.03 -12848 10854 -23702 -23702 1.8737 1.4533 -0.209 1.9853e+05 2024-05-17 07:37:00,282 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.339793 Performance: 42.232 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:37:05,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111400 22280 99.026 -12823 10853 -23677 -23677 1.8729 1.4543 -0.20885 1.9873e+05 2024-05-17 07:37:38,635 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.332879 Performance: 42.234 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:37:44,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 99.628 -12699 10919 -23618 -23618 1.8723 1.4553 -0.20973 1.989e+05 2024-05-17 07:38:19,216 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.380498 Performance: 42.235 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:38:24,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111600 22320 98.377 -12955 10782 -23738 -23738 1.8731 1.4566 -0.21001 1.9906e+05 2024-05-17 07:38:58,392 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.332916 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:39:04,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111700 22340 100.05 -12673 10966 -23639 -23639 1.8729 1.4593 -0.21166 1.992e+05 2024-05-17 07:39:38,768 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.350001 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:39:44,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111800 22360 100.36 -12671 11000 -23671 -23671 1.8739 1.4615 -0.21278 1.9941e+05 2024-05-17 07:40:18,730 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.348087 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:40:23,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 100.59 -12528 11024 -23553 -23553 1.8746 1.4641 -0.21563 1.9957e+05 2024-05-17 07:40:57,855 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.348627 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:41:02,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 99.373 -12764 10891 -23655 -23655 1.8735 1.4652 -0.21476 1.9973e+05 2024-05-17 07:41:37,554 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.354980 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:41:44,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112100 22420 99.786 -12807 10937 -23743 -23743 1.8736 1.467 -0.21466 1.9992e+05 2024-05-17 07:42:18,801 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.331171 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:42:24,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 100.8 -12523 11048 -23571 -23571 1.8726 1.4692 -0.21453 2.0014e+05 2024-05-17 07:43:01,065 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.384915 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:43:07,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112300 22460 99.837 -12913 10942 -23855 -23855 1.874 1.4703 -0.21437 2.0028e+05 2024-05-17 07:43:42,293 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.354533 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:43:49,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112400 22480 98.766 -12930 10825 -23755 -23755 1.8734 1.4726 -0.21445 2.0047e+05 2024-05-17 07:44:24,453 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.343004 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:44:28,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112500 22500 99.947 -12591 10954 -23546 -23546 1.8731 1.4747 -0.21553 2.0065e+05 2024-05-17 07:45:04,758 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.385908 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:45:10,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112600 22520 98.24 -13016 10767 -23784 -23784 1.8713 1.4754 -0.21663 2.0081e+05 2024-05-17 07:45:44,794 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.331319 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:45:50,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112700 22540 100.03 -12660 10964 -23624 -23624 1.8708 1.4776 -0.21687 2.0099e+05 2024-05-17 07:46:23,787 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.346194 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:46:30,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 100.55 -12746 11020 -23767 -23767 1.8698 1.481 -0.21708 2.0118e+05 2024-05-17 07:47:04,338 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.343405 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:47:10,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 100.28 -12668 10990 -23659 -23659 1.8694 1.4827 -0.21822 2.0141e+05 2024-05-17 07:47:45,547 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.327358 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:47:51,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 100.58 -12581 11023 -23605 -23605 1.8694 1.4832 -0.2183 2.0157e+05 2024-05-17 07:48:27,494 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.380258 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:48:33,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113100 22620 100.01 -12390 10961 -23351 -23351 1.8693 1.484 -0.21851 2.0181e+05 2024-05-17 07:49:06,710 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.334986 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:49:12,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113200 22640 99.398 -12762 10894 -23656 -23656 1.87 1.4861 -0.21776 2.0192e+05 2024-05-17 07:49:47,095 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.366000 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:49:52,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113300 22660 99.751 -12608 10933 -23541 -23541 1.8696 1.4892 -0.21816 2.021e+05 2024-05-17 07:50:27,642 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.344730 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:50:34,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113400 22680 100.29 -12617 10992 -23609 -23609 1.87 1.4915 -0.21769 2.0224e+05 2024-05-17 07:51:08,438 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.346069 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:51:17,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 100.41 -12508 11005 -23513 -23513 1.8689 1.4939 -0.21839 2.0245e+05 2024-05-17 07:51:50,668 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.336222 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:51:58,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113600 22720 100.88 -12748 11057 -23805 -23805 1.8682 1.494 -0.21836 2.0257e+05 2024-05-17 07:52:31,536 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.336137 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:52:38,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 101.26 -12488 11098 -23586 -23586 1.8673 1.4974 -0.21714 2.0277e+05 2024-05-17 07:53:13,914 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.349964 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:53:21,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 97.422 -12939 10678 -23616 -23616 1.8672 1.4988 -0.21671 2.0294e+05 2024-05-17 07:53:54,156 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.329322 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 07:53:59,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113900 22780 101.59 -12517 11134 -23651 -23651 1.8692 1.5027 -0.21422 2.0314e+05 2024-05-17 07:54:33,114 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.349462 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:54:36,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114000 22800 99.442 -12552 10899 -23451 -23451 1.8691 1.5051 -0.21456 2.0336e+05 2024-05-17 07:55:12,125 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.346563 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:55:20,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114100 22820 100.41 -12534 11005 -23539 -23539 1.8708 1.5068 -0.21475 2.0353e+05 2024-05-17 07:55:54,648 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.328232 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:56:00,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114200 22840 100.72 -12508 11039 -23548 -23548 1.8717 1.5092 -0.21502 2.0371e+05 2024-05-17 07:56:35,166 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.345435 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:56:40,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114300 22860 98.073 -12761 10749 -23510 -23510 1.87 1.5101 -0.21331 2.0391e+05 2024-05-17 07:57:14,840 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.331795 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:57:21,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114400 22880 99.608 -12787 10917 -23704 -23704 1.8711 1.513 -0.21443 2.0409e+05 2024-05-17 07:57:58,552 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.329964 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:58:04,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114500 22900 101.86 -12548 11164 -23713 -23713 1.8712 1.5137 -0.21213 2.0424e+05 2024-05-17 07:58:37,499 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.332373 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:58:43,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114600 22920 100.42 -12663 11007 -23669 -23669 1.8697 1.5143 -0.21296 2.0447e+05 2024-05-17 07:59:16,294 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.333694 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 07:59:21,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 100.4 -12610 11004 -23614 -23614 1.8715 1.5155 -0.21232 2.0467e+05 2024-05-17 07:59:55,390 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.332731 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:00:00,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114800 22960 99.47 -12508 10902 -23410 -23410 1.871 1.5157 -0.20963 2.0487e+05 2024-05-17 08:00:37,299 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.367055 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:00:43,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114900 22980 99.923 -12750 10952 -23701 -23701 1.8713 1.5178 -0.20954 2.0502e+05 2024-05-17 08:01:17,978 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.377891 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:01:23,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 100.48 -12732 11013 -23744 -23744 1.8704 1.5191 -0.20674 2.0521e+05 2024-05-17 08:01:57,583 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.369995 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:02:02,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115100 23020 100.74 -12543 11041 -23584 -23584 1.8704 1.5223 -0.20731 2.0538e+05 2024-05-17 08:02:37,231 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.331505 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:02:42,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115200 23040 99.393 -12531 10894 -23425 -23425 1.8706 1.5237 -0.20589 2.0559e+05 2024-05-17 08:03:16,896 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.369675 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:03:22,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 99.521 -12692 10908 -23600 -23600 1.872 1.525 -0.20649 2.0574e+05 2024-05-17 08:03:56,622 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.363254 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:04:02,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 100.12 -12508 10973 -23481 -23481 1.8733 1.5269 -0.20531 2.0591e+05 2024-05-17 08:04:37,619 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.327851 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:04:43,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 99.036 -12785 10854 -23640 -23640 1.875 1.5292 -0.20392 2.061e+05 2024-05-17 08:05:16,906 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.336941 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:05:24,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115600 23120 99.725 -12588 10930 -23518 -23518 1.8757 1.5305 -0.20443 2.0629e+05 2024-05-17 08:05:59,407 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.351930 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:06:04,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115700 23140 102.02 -12496 11182 -23678 -23678 1.8755 1.5322 -0.20462 2.0641e+05 2024-05-17 08:06:39,742 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.344455 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:06:46,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115800 23160 101.68 -12544 11144 -23688 -23688 1.878 1.5339 -0.20366 2.0661e+05 2024-05-17 08:07:20,873 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.343646 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:07:27,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115900 23180 99.89 -12891 10948 -23839 -23839 1.8787 1.5352 -0.20371 2.0678e+05 2024-05-17 08:08:01,473 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.362554 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:08:06,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 100.13 -12677 10974 -23651 -23651 1.8799 1.5365 -0.20333 2.0697e+05 2024-05-17 08:08:41,021 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.336412 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:08:46,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116100 23220 100.83 -12551 11051 -23602 -23602 1.8801 1.5388 -0.20346 2.0713e+05 2024-05-17 08:09:23,055 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.356876 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:09:29,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116200 23240 99.07 -13139 10858 -23997 -23997 1.881 1.5397 -0.20388 2.0726e+05 2024-05-17 08:10:03,868 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.364762 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:10:09,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 100.54 -12753 11019 -23772 -23772 1.8828 1.5418 -0.20199 2.0751e+05 2024-05-17 08:10:43,949 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.343226 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:10:52,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116400 23280 99.928 -12784 10952 -23736 -23736 1.8807 1.5432 -0.20218 2.0764e+05 2024-05-17 08:11:27,532 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.335276 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:11:39,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116500 23300 100.17 -12700 10979 -23679 -23679 1.8809 1.5447 -0.20074 2.0784e+05 2024-05-17 08:12:13,175 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.356080 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:12:20,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116600 23320 99.221 -12868 10875 -23743 -23743 1.8837 1.5442 -0.20068 2.0803e+05 2024-05-17 08:12:54,571 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.332575 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:13:03,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116700 23340 101.03 -12638 11073 -23711 -23711 1.8846 1.5468 -0.20032 2.0824e+05 2024-05-17 08:13:37,911 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.352913 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:13:44,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116800 23360 98.475 -12701 10793 -23494 -23494 1.8848 1.5498 -0.19765 2.0842e+05 2024-05-17 08:14:17,900 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.336487 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:14:24,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116900 23380 100.38 -12531 11002 -23533 -23533 1.8856 1.5528 -0.19614 2.0858e+05 2024-05-17 08:14:59,730 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.351821 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:15:05,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117000 23400 100.71 -12682 11038 -23720 -23720 1.8869 1.5533 -0.19486 2.0875e+05 2024-05-17 08:15:38,215 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.330704 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:15:43,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117100 23420 98.391 -13065 10784 -23849 -23849 1.8883 1.5542 -0.1927 2.089e+05 2024-05-17 08:16:18,846 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.352866 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:16:23,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117200 23440 101.16 -12553 11088 -23641 -23641 1.889 1.5557 -0.19239 2.0909e+05 2024-05-17 08:16:56,987 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.338712 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:17:02,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117300 23460 100.46 -12608 11010 -23618 -23618 1.8892 1.5561 -0.19123 2.0927e+05 2024-05-17 08:17:38,550 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.350741 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:17:45,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117400 23480 100.51 -12664 11016 -23680 -23680 1.8884 1.557 -0.1914 2.0942e+05 2024-05-17 08:18:18,141 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.326665 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:18:23,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117500 23500 98.872 -12590 10837 -23426 -23426 1.8886 1.5592 -0.19167 2.0963e+05 2024-05-17 08:18:58,527 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.328802 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:19:04,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 100.95 -12738 11064 -23802 -23802 1.8883 1.5613 -0.19041 2.0975e+05 2024-05-17 08:19:37,642 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.354514 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:19:44,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117700 23540 99.336 -12554 10887 -23441 -23441 1.8871 1.5612 -0.19001 2.0998e+05 2024-05-17 08:20:18,470 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.365089 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:20:25,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 100.36 -12609 11000 -23609 -23609 1.8864 1.5638 -0.18986 2.1012e+05 2024-05-17 08:20:59,552 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.334169 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:21:07,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117900 23580 99.517 -12772 10907 -23680 -23680 1.8867 1.5656 -0.19003 2.1029e+05 2024-05-17 08:21:43,963 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.330622 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:21:48,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 99.924 -12713 10952 -23665 -23665 1.8886 1.5688 -0.18845 2.1048e+05 2024-05-17 08:22:23,321 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.354498 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:22:28,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118100 23620 99.614 -12739 10918 -23657 -23657 1.8886 1.5687 -0.18925 2.1062e+05 2024-05-17 08:23:04,212 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.351153 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:23:10,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118200 23640 100.9 -12464 11059 -23523 -23523 1.8917 1.5701 -0.18782 2.1084e+05 2024-05-17 08:23:44,751 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.363738 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:23:52,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118300 23660 99.277 -12869 10881 -23750 -23750 1.8945 1.5729 -0.18574 2.1098e+05 2024-05-17 08:24:26,438 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.336832 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:24:37,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118400 23680 99.609 -12629 10917 -23546 -23546 1.8937 1.5744 -0.18451 2.1117e+05 2024-05-17 08:25:12,531 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.356264 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:25:19,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 99.77 -12862 10935 -23797 -23797 1.8941 1.5765 -0.18332 2.1133e+05 2024-05-17 08:25:53,050 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.336686 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:25:59,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118600 23720 99.817 -12930 10940 -23870 -23870 1.8944 1.5785 -0.18237 2.1147e+05 2024-05-17 08:26:33,622 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.335003 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:26:38,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118700 23740 100.47 -12640 11012 -23652 -23652 1.8936 1.5797 -0.18157 2.1168e+05 2024-05-17 08:27:14,668 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.388165 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:27:19,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118800 23760 101.59 -12611 11135 -23746 -23746 1.8946 1.5809 -0.17972 2.1182e+05 2024-05-17 08:27:53,543 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.355353 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:27:59,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118900 23780 99.156 -12997 10868 -23865 -23865 1.8943 1.5829 -0.17843 2.12e+05 2024-05-17 08:28:35,712 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.337101 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:28:41,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119000 23800 101.14 -12886 11085 -23972 -23972 1.8933 1.5844 -0.17778 2.1214e+05 2024-05-17 08:29:18,381 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.368819 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:29:23,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119100 23820 99.667 -12947 10924 -23871 -23871 1.8946 1.5869 -0.17573 2.1232e+05 2024-05-17 08:29:58,076 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.336447 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:30:02,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 99.782 -13147 10936 -24083 -24083 1.8937 1.588 -0.17471 2.1251e+05 2024-05-17 08:30:37,030 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.366185 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:30:42,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 100.11 -12925 10973 -23898 -23898 1.8949 1.5899 -0.17526 2.1268e+05 2024-05-17 08:31:16,562 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.331921 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:31:23,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 100.8 -12673 11048 -23721 -23721 1.8951 1.5899 -0.17336 2.1288e+05 2024-05-17 08:31:57,416 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.351723 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:32:02,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 99.941 -12926 10954 -23879 -23879 1.8955 1.5921 -0.17305 2.1307e+05 2024-05-17 08:32:36,943 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.346773 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:32:42,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119600 23920 98.946 -12804 10845 -23649 -23649 1.8979 1.5947 -0.1738 2.1327e+05 2024-05-17 08:33:17,430 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.377472 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:33:24,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119700 23940 100.46 -12598 11011 -23609 -23609 1.9001 1.5957 -0.17117 2.1341e+05 2024-05-17 08:33:57,676 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.332890 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:34:04,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119800 23960 99.186 -12659 10871 -23529 -23529 1.9014 1.5978 -0.16934 2.1358e+05 2024-05-17 08:34:47,766 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.353152 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:34:53,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119900 23980 99.921 -12592 10951 -23543 -23543 1.901 1.5995 -0.17087 2.1376e+05 2024-05-17 08:35:29,348 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.327445 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 08:35:34,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 99.664 -12494 10923 -23417 -23417 1.9019 1.6001 -0.16868 2.1393e+05 2024-05-17 08:36:09,871 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.330396 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 08:36:15,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120100 24020 98.706 -12734 10818 -23553 -23553 1.9033 1.6008 -0.16782 2.1408e+05 2024-05-17 08:36:50,639 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.396816 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 08:36:55,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120200 24040 100.96 -12528 11066 -23593 -23593 1.903 1.6026 -0.16615 2.1422e+05 2024-05-17 08:37:30,289 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.359691 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:37:35,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120300 24060 99.913 -12608 10951 -23559 -23559 1.904 1.6051 -0.16489 2.1441e+05 2024-05-17 08:38:09,661 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.332277 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:38:15,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120400 24080 100.25 -12418 10988 -23405 -23405 1.9054 1.6052 -0.16628 2.1458e+05 2024-05-17 08:38:50,138 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.337475 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:38:55,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 100.65 -12675 11032 -23707 -23707 1.9057 1.6075 -0.1645 2.1473e+05 2024-05-17 08:39:30,101 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.361152 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:39:36,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120600 24120 99.843 -12788 10943 -23731 -23731 1.9054 1.609 -0.16363 2.1491e+05 2024-05-17 08:40:10,171 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.344061 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:40:16,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120700 24140 100.44 -12375 11009 -23384 -23384 1.9053 1.6117 -0.16115 2.1506e+05 2024-05-17 08:40:51,396 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.332481 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:40:55,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 99.988 -12674 10959 -23633 -23633 1.9066 1.6132 -0.16094 2.1519e+05 2024-05-17 08:41:30,777 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.351914 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:41:36,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120900 24180 99.191 -12494 10871 -23366 -23366 1.9081 1.6158 -0.16028 2.154e+05 2024-05-17 08:42:10,386 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.330907 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:42:14,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 98.691 -12710 10817 -23526 -23526 1.9094 1.6182 -0.15988 2.1563e+05 2024-05-17 08:42:50,141 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.345044 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:42:55,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121100 24220 99.545 -12739 10910 -23649 -23649 1.9074 1.6193 -0.15953 2.1577e+05 2024-05-17 08:43:29,271 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.329244 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:43:36,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 100.87 -12613 11055 -23668 -23668 1.9074 1.6216 -0.15806 2.1594e+05 2024-05-17 08:44:10,757 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.343536 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:44:17,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121300 24260 99.929 -12787 10952 -23739 -23739 1.9077 1.6241 -0.15749 2.1611e+05 2024-05-17 08:44:50,836 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.332248 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:44:58,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121400 24280 99.625 -12870 10919 -23789 -23789 1.908 1.6266 -0.15715 2.163e+05 2024-05-17 08:45:31,551 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.334250 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:45:38,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121500 24300 99.689 -12740 10926 -23666 -23666 1.9098 1.6278 -0.15765 2.1649e+05 2024-05-17 08:46:12,263 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.348687 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:46:17,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121600 24320 100.27 -12762 10990 -23752 -23752 1.9097 1.6289 -0.15738 2.166e+05 2024-05-17 08:46:52,380 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.332995 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:47:00,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121700 24340 100.32 -12906 10995 -23901 -23901 1.911 1.6309 -0.15643 2.168e+05 2024-05-17 08:47:34,650 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.335431 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:47:39,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121800 24360 100.61 -12940 11028 -23967 -23967 1.9112 1.6338 -0.15612 2.1696e+05 2024-05-17 08:48:15,034 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.347896 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:48:25,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121900 24380 99.471 -12991 10902 -23893 -23893 1.9128 1.6368 -0.15713 2.1712e+05 2024-05-17 08:48:59,921 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.352655 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:49:05,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122000 24400 100.87 -12720 11056 -23776 -23776 1.9139 1.6371 -0.15544 2.1735e+05 2024-05-17 08:49:40,073 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.360001 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:49:47,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122100 24420 100.95 -12784 11064 -23847 -23847 1.914 1.639 -0.15574 2.1752e+05 2024-05-17 08:50:22,443 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.351280 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:50:27,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122200 24440 99.488 -12997 10904 -23901 -23901 1.9129 1.6423 -0.15481 2.1771e+05 2024-05-17 08:51:02,149 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.331033 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:51:08,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122300 24460 98.552 -12899 10801 -23700 -23700 1.9142 1.6448 -0.15151 2.1792e+05 2024-05-17 08:51:41,524 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.367200 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:51:47,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 98.843 -12967 10833 -23800 -23800 1.9143 1.6469 -0.15129 2.1809e+05 2024-05-17 08:52:23,255 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.328474 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:52:29,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 99.875 -12867 10946 -23813 -23813 1.9154 1.6479 -0.1507 2.183e+05 2024-05-17 08:53:02,584 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.334061 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:53:07,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122600 24520 100.15 -12707 10977 -23684 -23684 1.9163 1.6488 -0.14961 2.1848e+05 2024-05-17 08:53:41,267 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.376277 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:53:48,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 100.27 -12998 10989 -23988 -23988 1.9184 1.6503 -0.14928 2.1866e+05 2024-05-17 08:54:22,714 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.332200 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:54:28,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122800 24560 100.38 -12880 11002 -23882 -23882 1.919 1.6519 -0.14704 2.1885e+05 2024-05-17 08:55:03,491 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.333785 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:55:10,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122900 24580 101.11 -12878 11082 -23960 -23960 1.9189 1.6526 -0.1454 2.1905e+05 2024-05-17 08:55:45,168 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.343261 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:55:51,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123000 24600 100.66 -12933 11033 -23966 -23966 1.9212 1.6538 -0.14584 2.1918e+05 2024-05-17 08:56:25,404 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.333116 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:56:33,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123100 24620 99.755 -12899 10933 -23832 -23832 1.9219 1.6572 -0.14664 2.1938e+05 2024-05-17 08:57:07,695 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.332684 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:57:12,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123200 24640 100.03 -12965 10963 -23928 -23928 1.9225 1.6593 -0.14709 2.1955e+05 2024-05-17 08:57:47,706 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.347304 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:57:53,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123300 24660 100.19 -13097 10981 -24078 -24078 1.9232 1.6605 -0.14759 2.1971e+05 2024-05-17 08:58:27,282 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.336320 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:58:33,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123400 24680 100.75 -13045 11042 -24087 -24087 1.9242 1.6631 -0.14647 2.1984e+05 2024-05-17 08:59:07,291 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.338322 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:59:13,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123500 24700 99.624 -13266 10919 -24185 -24185 1.9233 1.6659 -0.14574 2.2007e+05 2024-05-17 08:59:48,445 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.351573 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 08:59:54,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123600 24720 100.12 -13120 10974 -24094 -24094 1.9221 1.6694 -0.14589 2.2026e+05 2024-05-17 09:00:27,753 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.345041 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:00:34,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123700 24740 99.891 -13148 10948 -24097 -24097 1.9227 1.6719 -0.14515 2.2045e+05 2024-05-17 09:01:08,943 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.337619 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:01:14,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123800 24760 100.1 -13282 10971 -24253 -24253 1.9226 1.6734 -0.1443 2.2061e+05 2024-05-17 09:01:50,700 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.374490 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:01:56,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 100.77 -12942 11044 -23986 -23986 1.9221 1.6756 -0.14401 2.2084e+05 2024-05-17 09:02:29,581 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.331356 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:02:36,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 99.98 -13093 10958 -24051 -24051 1.9224 1.6776 -0.14462 2.2102e+05 2024-05-17 09:03:10,725 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.328462 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:03:16,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124100 24820 100.1 -12747 10971 -23718 -23718 1.9239 1.6787 -0.1453 2.2122e+05 2024-05-17 09:03:49,317 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.328251 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:03:55,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124200 24840 98.811 -13012 10830 -23842 -23842 1.9247 1.6796 -0.14454 2.2139e+05 2024-05-17 09:04:30,737 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.357178 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:04:36,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124300 24860 99.358 -12970 10890 -23860 -23860 1.925 1.6815 -0.14416 2.2155e+05 2024-05-17 09:05:10,032 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.332654 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:05:17,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124400 24880 99.516 -12785 10907 -23692 -23692 1.9277 1.6832 -0.14364 2.2174e+05 2024-05-17 09:05:50,911 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.345248 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:05:56,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124500 24900 99.201 -12907 10873 -23780 -23780 1.9272 1.6835 -0.14214 2.2195e+05 2024-05-17 09:06:30,040 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.380353 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:06:36,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124600 24920 99.04 -13175 10855 -24030 -24030 1.927 1.6854 -0.14208 2.221e+05 2024-05-17 09:07:10,397 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.336351 Performance: 42.258 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:07:14,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124700 24940 99.567 -12933 10913 -23846 -23846 1.9282 1.6884 -0.14212 2.2229e+05 2024-05-17 09:07:51,082 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.355499 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:07:56,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 100.44 -12807 11009 -23815 -23815 1.9261 1.6913 -0.14119 2.2246e+05 2024-05-17 09:08:36,766 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.335088 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:08:42,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124900 24980 99.785 -13107 10937 -24044 -24044 1.9254 1.6929 -0.14117 2.2269e+05 2024-05-17 09:09:17,636 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.329961 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:09:24,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 98.877 -13151 10837 -23988 -23988 1.9245 1.6954 -0.14117 2.2286e+05 2024-05-17 09:09:57,797 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.333848 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:10:03,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125100 25020 100.74 -13025 11041 -24067 -24067 1.9245 1.6973 -0.14043 2.2304e+05 2024-05-17 09:10:39,289 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.333806 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:10:45,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125200 25040 100.66 -12982 11032 -24015 -24015 1.9248 1.6991 -0.14056 2.2321e+05 2024-05-17 09:11:20,006 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.343210 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:11:25,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125300 25060 100.87 -12847 11056 -23903 -23903 1.9251 1.7031 -0.14058 2.234e+05 2024-05-17 09:12:00,027 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.389324 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:12:05,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125400 25080 98.677 -13044 10815 -23859 -23859 1.9254 1.7048 -0.14027 2.2361e+05 2024-05-17 09:12:40,268 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.346860 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:12:46,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 98.356 -13217 10780 -23996 -23996 1.9245 1.7055 -0.13862 2.2383e+05 2024-05-17 09:13:20,615 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.347172 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:13:26,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125600 25120 100 -12916 10960 -23876 -23876 1.9249 1.7087 -0.13909 2.2401e+05 2024-05-17 09:14:00,548 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.329346 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:14:05,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125700 25140 99.403 -13117 10895 -24012 -24012 1.9251 1.7088 -0.1397 2.2419e+05 2024-05-17 09:14:40,750 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.353798 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 09:14:46,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125800 25160 100.69 -12824 11036 -23860 -23860 1.927 1.7093 -0.13761 2.2439e+05 2024-05-17 09:15:19,949 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.337078 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:15:27,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 99.953 -12924 10955 -23879 -23879 1.9277 1.7115 -0.13886 2.2457e+05 2024-05-17 09:16:01,220 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.329629 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:16:06,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 100.25 -13130 10987 -24117 -24117 1.9279 1.7129 -0.13818 2.2473e+05 2024-05-17 09:16:39,506 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.329149 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:16:44,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126100 25220 100.2 -13199 10982 -24181 -24181 1.9283 1.7155 -0.1389 2.2486e+05 2024-05-17 09:17:20,955 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.341926 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:17:27,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126200 25240 100.57 -13219 11022 -24241 -24241 1.9276 1.7185 -0.14011 2.2507e+05 2024-05-17 09:18:00,554 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.332917 Performance: 42.262 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:18:05,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 99.915 -13060 10951 -24011 -24011 1.9277 1.7222 -0.14029 2.2528e+05 2024-05-17 09:18:41,751 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.352140 Performance: 42.262 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:18:47,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126400 25280 100.1 -13294 10971 -24265 -24265 1.9287 1.7226 -0.14083 2.2547e+05 2024-05-17 09:19:20,960 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.336116 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:19:26,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 99.956 -13257 10955 -24212 -24212 1.929 1.7239 -0.14111 2.2565e+05 2024-05-17 09:19:59,547 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.346704 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:20:05,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126600 25320 97.856 -13573 10725 -24298 -24298 1.93 1.7263 -0.14031 2.2582e+05 2024-05-17 09:20:40,666 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.332834 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:20:46,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126700 25340 98.966 -13352 10847 -24199 -24199 1.9307 1.7312 -0.14045 2.2603e+05 2024-05-17 09:21:19,652 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.328419 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:21:25,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126800 25360 99.626 -13384 10919 -24303 -24303 1.9324 1.732 -0.14094 2.2624e+05 2024-05-17 09:21:59,328 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.344640 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:22:04,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126900 25380 100.24 -13169 10986 -24156 -24156 1.9321 1.7347 -0.1413 2.2645e+05 2024-05-17 09:22:38,171 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.335504 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:22:45,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 98.974 -13093 10848 -23941 -23941 1.932 1.7361 -0.14041 2.2664e+05 2024-05-17 09:23:20,360 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.360837 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:23:25,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127100 25420 100.49 -13286 11014 -24300 -24300 1.9341 1.7411 -0.14104 2.2679e+05 2024-05-17 09:23:58,755 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.341146 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:24:04,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127200 25440 101.24 -13050 11097 -24146 -24146 1.9351 1.7421 -0.14087 2.2698e+05 2024-05-17 09:24:39,815 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.342591 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:24:45,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127300 25460 101.15 -13017 11086 -24103 -24103 1.9368 1.7434 -0.14067 2.2713e+05 2024-05-17 09:25:20,195 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.351985 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:25:32,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127400 25480 99.418 -13302 10896 -24199 -24199 1.9376 1.7449 -0.14085 2.2732e+05 2024-05-17 09:26:06,700 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.339453 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:26:13,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127500 25500 100.73 -13345 11040 -24385 -24385 1.9384 1.7481 -0.14018 2.2747e+05 2024-05-17 09:26:49,490 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.333899 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:26:55,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127600 25520 99.308 -13348 10884 -24233 -24233 1.9371 1.7506 -0.14052 2.2768e+05 2024-05-17 09:27:28,992 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.332817 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:27:35,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127700 25540 98.517 -13490 10798 -24287 -24287 1.9332 1.7517 -0.14164 2.2784e+05 2024-05-17 09:28:08,662 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.328566 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:28:13,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 100.95 -13342 11064 -24406 -24406 1.9349 1.7532 -0.13974 2.2802e+05 2024-05-17 09:28:48,233 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.334605 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:28:55,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127900 25580 99.794 -13135 10938 -24072 -24072 1.934 1.7541 -0.14157 2.282e+05 2024-05-17 09:29:30,076 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.352921 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:29:36,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128000 25600 99.394 -13265 10894 -24158 -24158 1.9352 1.7553 -0.14165 2.2834e+05 2024-05-17 09:30:10,996 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.352836 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:30:16,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128100 25620 99.654 -13287 10922 -24209 -24209 1.9357 1.7572 -0.14229 2.2852e+05 2024-05-17 09:30:50,198 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.340375 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:30:57,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 99.422 -13292 10897 -24189 -24189 1.9368 1.7581 -0.14435 2.2871e+05 2024-05-17 09:31:32,646 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.332699 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:31:37,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 100.23 -13343 10985 -24328 -24328 1.9391 1.7599 -0.14551 2.2891e+05 2024-05-17 09:32:13,161 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.330864 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:32:19,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 99.202 -13393 10873 -24266 -24266 1.9407 1.7615 -0.146 2.2909e+05 2024-05-17 09:32:53,896 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.358228 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:32:58,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 100.1 -13302 10971 -24273 -24273 1.9409 1.7625 -0.1445 2.2927e+05 2024-05-17 09:33:32,676 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.330583 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:33:37,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 100.46 -13086 11011 -24097 -24097 1.9407 1.764 -0.1457 2.2947e+05 2024-05-17 09:34:12,599 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.341546 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:34:18,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128700 25740 100.83 -13229 11051 -24280 -24280 1.9408 1.7654 -0.14458 2.2966e+05 2024-05-17 09:34:52,731 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.351736 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:34:58,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128800 25760 100.05 -13313 10966 -24279 -24279 1.9442 1.7679 -0.14435 2.2983e+05 2024-05-17 09:35:32,385 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.364054 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:35:39,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128900 25780 100.05 -13399 10966 -24364 -24364 1.9456 1.7678 -0.1445 2.2996e+05 2024-05-17 09:36:13,583 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.330556 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:36:18,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129000 25800 98.913 -13265 10841 -24106 -24106 1.9475 1.7693 -0.14427 2.3017e+05 2024-05-17 09:36:53,201 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.359708 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:36:58,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 101.49 -12883 11124 -24006 -24006 1.9489 1.7721 -0.14351 2.3037e+05 2024-05-17 09:37:33,213 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.349819 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:37:39,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129200 25840 99.782 -13010 10936 -23947 -23947 1.9506 1.7731 -0.14511 2.3053e+05 2024-05-17 09:38:13,473 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.342003 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:38:19,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129300 25860 101.3 -13089 11102 -24191 -24191 1.9505 1.7731 -0.14626 2.3066e+05 2024-05-17 09:38:53,542 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.329273 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:38:59,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129400 25880 99.772 -13108 10935 -24043 -24043 1.9496 1.7733 -0.14528 2.3084e+05 2024-05-17 09:39:37,006 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.343177 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:39:42,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 101.59 -12887 11135 -24021 -24021 1.9491 1.7752 -0.14523 2.3102e+05 2024-05-17 09:40:16,747 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.341657 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:40:22,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129600 25920 99.093 -13125 10861 -23985 -23985 1.9509 1.7753 -0.14367 2.3119e+05 2024-05-17 09:40:55,439 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.328915 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:41:02,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129700 25940 100.88 -13072 11057 -24129 -24129 1.9515 1.7772 -0.14397 2.3137e+05 2024-05-17 09:41:36,512 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.357311 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:41:42,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129800 25960 100.98 -12943 11068 -24010 -24010 1.9537 1.778 -0.14421 2.3155e+05 2024-05-17 09:42:15,725 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.338368 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 09:42:21,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 99.028 -13222 10854 -24076 -24076 1.9542 1.7798 -0.14348 2.317e+05 2024-05-17 09:42:55,665 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.349966 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:43:01,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 99.859 -13073 10945 -24018 -24018 1.9555 1.7802 -0.14492 2.3192e+05 2024-05-17 09:43:35,767 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.338800 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:43:41,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130100 26020 97.949 -13536 10735 -24272 -24272 1.9564 1.7815 -0.14416 2.3208e+05 2024-05-17 09:44:15,552 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.346206 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:44:21,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130200 26040 98.066 -13230 10748 -23978 -23978 1.9553 1.7815 -0.14592 2.323e+05 2024-05-17 09:44:54,753 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.332062 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:44:59,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130300 26060 100.62 -12901 11028 -23929 -23929 1.9557 1.782 -0.14492 2.3248e+05 2024-05-17 09:45:37,402 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.332511 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:45:42,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130400 26080 100.38 -12878 11002 -23880 -23880 1.9582 1.7822 -0.14485 2.3267e+05 2024-05-17 09:46:15,326 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.335389 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:46:21,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 98.94 -13133 10844 -23977 -23977 1.9579 1.7823 -0.14441 2.3286e+05 2024-05-17 09:46:57,029 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.354795 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:47:02,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130600 26120 101.12 -13129 11083 -24212 -24212 1.9604 1.783 -0.14481 2.3302e+05 2024-05-17 09:47:36,363 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.352337 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:47:41,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130700 26140 100.59 -12980 11025 -24005 -24005 1.9612 1.7823 -0.14598 2.3323e+05 2024-05-17 09:48:16,126 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.332650 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:48:21,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130800 26160 99.115 -13201 10863 -24064 -24064 1.9613 1.7801 -0.14407 2.334e+05 2024-05-17 09:48:58,386 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.340882 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:49:03,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130900 26180 100.81 -12966 11049 -24014 -24014 1.9622 1.7823 -0.14673 2.3354e+05 2024-05-17 09:49:38,467 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.348490 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:49:43,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131000 26200 100.85 -12944 11053 -23997 -23997 1.9632 1.783 -0.14763 2.3377e+05 2024-05-17 09:50:16,802 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.340657 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:50:22,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131100 26220 99.191 -13116 10871 -23987 -23987 1.9627 1.7853 -0.14706 2.3394e+05 2024-05-17 09:50:56,556 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.347320 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:51:05,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131200 26240 102.06 -12618 11186 -23804 -23804 1.9621 1.7851 -0.14757 2.3413e+05 2024-05-17 09:51:40,118 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.348626 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:51:45,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131300 26260 99.528 -13004 10908 -23913 -23913 1.9631 1.7861 -0.1458 2.3432e+05 2024-05-17 09:52:19,061 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.332589 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:52:24,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131400 26280 99.761 -12926 10934 -23860 -23860 1.9628 1.7874 -0.14547 2.3452e+05 2024-05-17 09:52:57,403 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.348539 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:53:04,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 100.86 -12686 11054 -23740 -23740 1.9626 1.7883 -0.1466 2.3468e+05 2024-05-17 09:53:39,995 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.357730 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:53:46,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131600 26320 100.25 -12682 10988 -23670 -23670 1.9632 1.7897 -0.14656 2.3483e+05 2024-05-17 09:54:22,050 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.347439 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:54:25,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131700 26340 99.558 -12748 10912 -23659 -23659 1.9646 1.7901 -0.14534 2.3505e+05 2024-05-17 09:55:01,910 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.339102 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:55:07,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131800 26360 98.376 -13053 10782 -23835 -23835 1.9654 1.7911 -0.14467 2.3526e+05 2024-05-17 09:55:41,942 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.337295 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:55:48,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131900 26380 99.457 -13109 10901 -24009 -24009 1.9667 1.7925 -0.14462 2.3541e+05 2024-05-17 09:56:21,708 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.355427 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:56:27,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132000 26400 100.31 -12675 10994 -23670 -23670 1.9678 1.7936 -0.14698 2.3561e+05 2024-05-17 09:57:02,361 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.327112 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:57:08,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132100 26420 99.263 -12945 10879 -23824 -23824 1.968 1.7936 -0.14803 2.3577e+05 2024-05-17 09:57:44,496 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.379111 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:57:50,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132200 26440 100.48 -12830 11013 -23843 -23843 1.9704 1.7951 -0.14849 2.3593e+05 2024-05-17 09:58:24,527 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.377228 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:58:30,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 100.29 -12860 10992 -23852 -23852 1.9717 1.7951 -0.14873 2.3608e+05 2024-05-17 09:59:05,299 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.329038 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:59:10,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132400 26480 99.671 -12988 10924 -23912 -23912 1.9725 1.7992 -0.14932 2.3625e+05 2024-05-17 09:59:45,108 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.361453 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 09:59:51,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132500 26500 100.88 -12824 11056 -23880 -23880 1.9738 1.7991 -0.15178 2.3644e+05 2024-05-17 10:00:25,802 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.332307 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:00:30,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 101.22 -12826 11093 -23919 -23919 1.9748 1.8003 -0.15422 2.3661e+05 2024-05-17 10:01:05,716 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.346867 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:01:11,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132700 26540 100.07 -12916 10968 -23883 -23883 1.977 1.8013 -0.1555 2.3674e+05 2024-05-17 10:01:44,879 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.365386 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:01:48,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 98.851 -12944 10834 -23778 -23778 1.9781 1.8013 -0.1546 2.3693e+05 2024-05-17 10:02:24,076 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.331121 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:02:29,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132900 26580 99.476 -12760 10903 -23662 -23662 1.9792 1.8036 -0.15401 2.3715e+05 2024-05-17 10:03:02,897 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.344030 Performance: 42.291 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:03:08,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133000 26600 100.41 -12763 11005 -23768 -23768 1.98 1.8047 -0.15479 2.3732e+05 2024-05-17 10:03:41,817 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.345503 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 10:03:48,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133100 26620 99.915 -13011 10951 -23962 -23962 1.9819 1.8048 -0.15618 2.375e+05 2024-05-17 10:04:23,015 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.332422 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 10:04:29,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 99.311 -12868 10885 -23753 -23753 1.9822 1.8044 -0.15684 2.377e+05 2024-05-17 10:05:03,761 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.380737 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 10:05:08,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133300 26660 100.16 -12901 10978 -23878 -23878 1.9834 1.8051 -0.15538 2.3789e+05 2024-05-17 10:05:43,808 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.340809 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 10:05:49,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133400 26680 99.657 -13254 10923 -24177 -24177 1.9853 1.8044 -0.15689 2.3806e+05 2024-05-17 10:06:23,702 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.344872 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:06:29,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 99.89 -12974 10948 -23922 -23922 1.9884 1.8029 -0.16023 2.3829e+05 2024-05-17 10:07:03,958 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.331462 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:07:10,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133600 26720 99.286 -13119 10882 -24001 -24001 1.9907 1.8026 -0.16132 2.3845e+05 2024-05-17 10:07:44,727 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.350000 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:08:03,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133700 26740 102.05 -12646 11185 -23831 -23831 1.9897 1.8027 -0.15955 2.3867e+05 2024-05-17 10:08:38,178 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.364091 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:08:42,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133800 26760 100.51 -13089 11016 -24105 -24105 1.99 1.8013 -0.16066 2.3882e+05 2024-05-17 10:09:16,255 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.333174 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:09:20,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133900 26780 99.31 -12949 10885 -23833 -23833 1.9922 1.7998 -0.15977 2.3905e+05 2024-05-17 10:09:56,121 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.348268 Performance: 42.287 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:10:00,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134000 26800 99.605 -12766 10917 -23682 -23682 1.9943 1.8008 -0.161 2.3925e+05 2024-05-17 10:10:34,984 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.337407 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:10:39,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134100 26820 99.858 -12807 10945 -23751 -23751 1.9948 1.7983 -0.16179 2.3942e+05 2024-05-17 10:11:13,771 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.335397 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 10:11:18,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134200 26840 101.09 -12768 11080 -23848 -23848 1.9959 1.7974 -0.16218 2.3961e+05 2024-05-17 10:11:51,624 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.332136 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 10:11:57,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134300 26860 99.607 -12950 10917 -23867 -23867 1.9977 1.7975 -0.16191 2.3979e+05 2024-05-17 10:12:31,460 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.339605 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:12:37,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134400 26880 98.268 -13238 10770 -24009 -24009 1.9974 1.7958 -0.162 2.3998e+05 2024-05-17 10:13:10,454 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.329031 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:13:16,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 99.809 -13109 10939 -24048 -24048 1.9979 1.7961 -0.16271 2.4012e+05 2024-05-17 10:13:49,757 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.356970 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:13:53,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134600 26920 99.202 -12997 10873 -23870 -23870 1.9976 1.7962 -0.16504 2.4035e+05 2024-05-17 10:14:29,489 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.331672 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:14:39,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 101.48 -12727 11123 -23850 -23850 1.9978 1.7964 -0.16574 2.4057e+05 2024-05-17 10:15:14,855 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.349603 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:15:19,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134800 26960 100.98 -12895 11068 -23962 -23962 1.9983 1.7972 -0.16508 2.4072e+05 2024-05-17 10:15:53,912 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.329564 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:15:59,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134900 26980 100.88 -12843 11057 -23900 -23900 1.9994 1.7982 -0.16312 2.4092e+05 2024-05-17 10:16:32,380 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.332090 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:16:38,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135000 27000 99.561 -13063 10912 -23975 -23975 1.9983 1.7992 -0.16317 2.411e+05 2024-05-17 10:17:12,797 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.327399 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:17:17,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135100 27020 101.58 -12833 11134 -23967 -23967 1.9986 1.8018 -0.16511 2.4128e+05 2024-05-17 10:17:53,720 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.377791 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:17:59,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135200 27040 99.657 -12852 10923 -23775 -23775 2.0001 1.8021 -0.16531 2.4145e+05 2024-05-17 10:18:33,943 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.360588 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:18:40,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135300 27060 100.05 -13002 10965 -23968 -23968 2.0008 1.802 -0.16679 2.4167e+05 2024-05-17 10:19:14,019 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.330339 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:19:19,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135400 27080 99.769 -13345 10935 -24280 -24280 2.0021 1.8017 -0.16615 2.418e+05 2024-05-17 10:19:53,836 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.328600 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:19:58,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 99.56 -13093 10912 -24005 -24005 2.0024 1.8004 -0.16584 2.42e+05 2024-05-17 10:20:33,680 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.351015 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:20:37,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135600 27120 99.976 -13051 10957 -24009 -24009 2.003 1.8001 -0.16578 2.4218e+05 2024-05-17 10:21:12,225 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.331839 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:21:18,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135700 27140 98.636 -13306 10811 -24117 -24117 2.0034 1.8008 -0.16536 2.4236e+05 2024-05-17 10:21:53,362 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.339647 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:22:00,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135800 27160 100.45 -13019 11009 -24028 -24028 2.0038 1.8017 -0.16761 2.4258e+05 2024-05-17 10:22:36,047 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.378032 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:22:41,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135900 27180 98.843 -13094 10833 -23928 -23928 2.0032 1.8018 -0.16791 2.4273e+05 2024-05-17 10:23:15,764 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.339830 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:23:21,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136000 27200 100.71 -12893 11038 -23930 -23930 2.0047 1.8024 -0.16909 2.4289e+05 2024-05-17 10:23:55,137 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.333091 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:24:00,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136100 27220 100.58 -12807 11023 -23831 -23831 2.0055 1.8029 -0.16986 2.4305e+05 2024-05-17 10:24:34,235 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.352715 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:24:39,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 101.46 -12955 11120 -24075 -24075 2.0073 1.8019 -0.16915 2.4321e+05 2024-05-17 10:25:14,378 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.328521 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:25:21,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 100.43 -12941 11007 -23949 -23949 2.0084 1.8031 -0.17132 2.434e+05 2024-05-17 10:25:55,418 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.352871 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:25:59,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136400 27280 98.536 -13299 10800 -24099 -24099 2.008 1.805 -0.17435 2.4357e+05 2024-05-17 10:26:34,269 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.346510 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:26:39,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 98.614 -13386 10808 -24194 -24194 2.0084 1.806 -0.17688 2.4372e+05 2024-05-17 10:27:14,617 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.357836 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:27:19,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 100.85 -12962 11053 -24015 -24015 2.008 1.8052 -0.17689 2.4391e+05 2024-05-17 10:27:54,252 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.329102 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:27:59,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 97.44 -13360 10680 -24039 -24039 2.0081 1.8068 -0.17841 2.441e+05 2024-05-17 10:28:33,425 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.352546 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:28:38,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136800 27360 100.67 -13063 11034 -24097 -24097 2.0087 1.806 -0.17851 2.4425e+05 2024-05-17 10:29:12,485 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.346543 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:29:19,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136900 27380 99.503 -13032 10906 -23937 -23937 2.0098 1.8044 -0.17988 2.445e+05 2024-05-17 10:29:53,780 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.328315 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:29:59,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 100.5 -13051 11015 -24066 -24066 2.0098 1.806 -0.17892 2.4465e+05 2024-05-17 10:30:36,684 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.330560 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:30:43,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 101 -12842 11070 -23912 -23912 2.0105 1.8046 -0.18113 2.4482e+05 2024-05-17 10:31:18,081 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.356252 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:31:23,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137200 27440 100.14 -12935 10976 -23911 -23911 2.0132 1.8033 -0.18111 2.4499e+05 2024-05-17 10:31:57,837 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.384693 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:32:03,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137300 27460 98.822 -13195 10831 -24026 -24026 2.0136 1.8029 -0.18077 2.4518e+05 2024-05-17 10:32:38,528 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.349982 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:32:44,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137400 27480 100.65 -13080 11031 -24111 -24111 2.0152 1.8023 -0.18206 2.4538e+05 2024-05-17 10:33:18,933 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.356828 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:33:23,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137500 27500 101.12 -12788 11083 -23871 -23871 2.0164 1.8027 -0.18401 2.4556e+05 2024-05-17 10:33:58,178 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.326869 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:34:03,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137600 27520 100.42 -12754 11006 -23760 -23760 2.0178 1.8035 -0.18402 2.4572e+05 2024-05-17 10:34:38,687 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.345341 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:34:43,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137700 27540 101.16 -12862 11087 -23949 -23949 2.0187 1.8052 -0.18419 2.4589e+05 2024-05-17 10:35:18,369 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.379556 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:35:23,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137800 27560 101.64 -12706 11140 -23846 -23846 2.02 1.8046 -0.18576 2.461e+05 2024-05-17 10:35:59,617 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.331517 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:36:07,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 99.268 -12921 10880 -23801 -23801 2.0208 1.8042 -0.18635 2.4631e+05 2024-05-17 10:36:44,174 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.374411 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:36:49,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138000 27600 99.185 -12908 10871 -23779 -23779 2.0227 1.8063 -0.18546 2.4646e+05 2024-05-17 10:37:24,470 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.350685 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:37:29,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138100 27620 99.96 -13025 10956 -23981 -23981 2.0256 1.8063 -0.18494 2.4664e+05 2024-05-17 10:38:05,543 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.383215 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:38:11,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138200 27640 101.03 -12970 11073 -24043 -24043 2.027 1.8069 -0.18752 2.4682e+05 2024-05-17 10:38:45,596 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.342768 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:38:51,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 99.945 -12792 10954 -23747 -23747 2.0282 1.8074 -0.18955 2.4704e+05 2024-05-17 10:39:25,829 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.363376 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:39:30,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138400 27680 100.79 -12794 11047 -23841 -23841 2.028 1.8082 -0.19144 2.472e+05 2024-05-17 10:40:04,118 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.342850 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:40:11,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138500 27700 99.924 -12808 10952 -23760 -23760 2.0286 1.8059 -0.19023 2.4741e+05 2024-05-17 10:40:45,424 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.331367 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:40:50,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138600 27720 100.05 -13086 10965 -24051 -24051 2.0301 1.8056 -0.19167 2.4751e+05 2024-05-17 10:41:23,770 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.329908 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:41:30,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138700 27740 101.49 -12928 11123 -24051 -24051 2.0326 1.8066 -0.19213 2.4773e+05 2024-05-17 10:42:04,493 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.348744 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:42:12,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138800 27760 100.49 -12715 11013 -23728 -23728 2.0336 1.8071 -0.19435 2.4794e+05 2024-05-17 10:42:46,321 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.352712 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:42:51,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138900 27780 98.866 -13275 10836 -24111 -24111 2.0337 1.806 -0.19639 2.4806e+05 2024-05-17 10:43:28,251 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.333637 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:43:33,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139000 27800 100.04 -12826 10964 -23790 -23790 2.0355 1.8047 -0.19684 2.483e+05 2024-05-17 10:44:08,050 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.354301 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:44:12,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139100 27820 99.479 -13031 10903 -23934 -23934 2.0374 1.8045 -0.19647 2.4844e+05 2024-05-17 10:44:48,351 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.353086 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:44:55,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139200 27840 100.58 -12767 11023 -23791 -23791 2.039 1.8051 -0.19555 2.4863e+05 2024-05-17 10:45:30,090 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.368062 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:45:35,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 100.48 -12942 11012 -23954 -23954 2.0406 1.8051 -0.19614 2.4881e+05 2024-05-17 10:46:09,740 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.362611 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:46:16,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 99.917 -12956 10951 -23907 -23907 2.0398 1.8045 -0.19578 2.4896e+05 2024-05-17 10:46:50,648 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.355664 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:46:57,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 99.211 -12948 10874 -23821 -23821 2.0416 1.8051 -0.19676 2.4915e+05 2024-05-17 10:47:31,975 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.335690 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:47:37,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 100.25 -13014 10988 -24002 -24002 2.0414 1.806 -0.19769 2.4932e+05 2024-05-17 10:48:12,731 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.341441 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:48:18,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139700 27940 101.26 -12703 11098 -23801 -23801 2.0426 1.8048 -0.19689 2.4956e+05 2024-05-17 10:48:52,287 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.341356 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:48:57,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139800 27960 101.59 -12797 11135 -23932 -23932 2.0471 1.8052 -0.19689 2.4969e+05 2024-05-17 10:49:32,928 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.336718 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:49:38,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139900 27980 99.65 -13019 10922 -23941 -23941 2.0483 1.8052 -0.1958 2.4989e+05 2024-05-17 10:50:11,828 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.353059 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:50:17,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 99.479 -12971 10903 -23874 -23874 2.0499 1.8064 -0.19755 2.5006e+05 2024-05-17 10:50:53,615 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.340537 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:50:59,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140100 28020 99.597 -13060 10916 -23976 -23976 2.0504 1.8072 -0.19738 2.5026e+05 2024-05-17 10:51:36,056 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.372369 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:51:42,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140200 28040 98.467 -13211 10792 -24003 -24003 2.0526 1.8063 -0.19685 2.5044e+05 2024-05-17 10:52:16,377 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.337633 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:52:34,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140300 28060 100.52 -12913 11018 -23930 -23930 2.0544 1.8062 -0.19799 2.5067e+05 2024-05-17 10:53:10,618 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.328676 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:53:16,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140400 28080 100.19 -12797 10981 -23778 -23778 2.0562 1.8044 -0.1974 2.5084e+05 2024-05-17 10:53:50,002 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.330966 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:53:56,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 99.126 -13036 10864 -23900 -23900 2.0587 1.8037 -0.19742 2.5102e+05 2024-05-17 10:54:29,792 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.329866 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:54:35,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140600 28120 100.05 -12929 10966 -23894 -23894 2.0621 1.8057 -0.19853 2.5123e+05 2024-05-17 10:55:08,649 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.333638 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:55:13,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140700 28140 101.29 -12840 11102 -23942 -23942 2.0636 1.8049 -0.19933 2.5143e+05 2024-05-17 10:55:48,241 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.329653 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:55:55,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140800 28160 100.02 -12898 10962 -23860 -23860 2.0643 1.8051 -0.19908 2.5164e+05 2024-05-17 10:56:29,713 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.346464 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:56:35,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140900 28180 99.939 -12679 10953 -23632 -23632 2.0653 1.8027 -0.19666 2.5179e+05 2024-05-17 10:57:08,700 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.330136 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:57:13,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 100.65 -12737 11032 -23769 -23769 2.0645 1.8043 -0.19559 2.5199e+05 2024-05-17 10:57:46,591 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.349705 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:57:52,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 100.5 -12768 11015 -23783 -23783 2.0654 1.8041 -0.19628 2.5217e+05 2024-05-17 10:58:27,715 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.354791 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 10:58:32,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 98.093 -13061 10751 -23812 -23812 2.0676 1.8051 -0.19693 2.5236e+05 2024-05-17 10:59:06,252 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.334958 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:59:12,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141300 28260 100.27 -12876 10990 -23866 -23866 2.0694 1.8072 -0.19746 2.5252e+05 2024-05-17 10:59:47,076 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.348259 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 10:59:52,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141400 28280 99.039 -13148 10855 -24002 -24002 2.0717 1.8066 -0.19727 2.5268e+05 2024-05-17 11:00:27,199 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.350335 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:00:33,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141500 28300 101.06 -12914 11077 -23991 -23991 2.0745 1.8064 -0.19552 2.5283e+05 2024-05-17 11:01:08,800 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.355480 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:01:14,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141600 28320 99.374 -13056 10891 -23947 -23947 2.0766 1.807 -0.19468 2.5303e+05 2024-05-17 11:01:50,420 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.381755 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:01:56,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141700 28340 100.41 -12711 11005 -23716 -23716 2.0779 1.8069 -0.19634 2.5323e+05 2024-05-17 11:02:30,197 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.326434 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:02:44,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141800 28360 98.268 -13058 10770 -23828 -23828 2.0794 1.8066 -0.19641 2.5336e+05 2024-05-17 11:03:17,451 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.332600 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:03:23,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 100.15 -12765 10977 -23741 -23741 2.0813 1.8071 -0.19748 2.5358e+05 2024-05-17 11:03:56,900 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.353390 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:04:02,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 101.49 -12738 11124 -23862 -23862 2.0842 1.8064 -0.19731 2.5368e+05 2024-05-17 11:04:37,595 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.357401 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:04:42,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142100 28420 99.968 -12938 10957 -23894 -23894 2.0849 1.8054 -0.19633 2.5384e+05 2024-05-17 11:05:18,004 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.347178 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:05:23,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142200 28440 99.283 -12904 10882 -23786 -23786 2.0862 1.8053 -0.19618 2.5403e+05 2024-05-17 11:05:58,019 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.353400 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:06:05,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142300 28460 100.93 -13045 11062 -24107 -24107 2.0878 1.8046 -0.19613 2.5418e+05 2024-05-17 11:06:39,220 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.335051 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:06:43,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 98.673 -13286 10815 -24100 -24100 2.089 1.8054 -0.19719 2.5439e+05 2024-05-17 11:07:18,898 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.334187 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:07:25,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 100.34 -12957 10998 -23954 -23954 2.091 1.8058 -0.19803 2.5457e+05 2024-05-17 11:07:59,853 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.372069 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:08:05,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 98.755 -13088 10824 -23912 -23912 2.0922 1.8053 -0.19856 2.5477e+05 2024-05-17 11:08:38,785 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.335730 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:08:47,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142700 28540 99.967 -12808 10956 -23765 -23765 2.0928 1.8026 -0.20089 2.5492e+05 2024-05-17 11:09:22,923 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.333008 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:09:50,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142800 28560 100.98 -12808 11067 -23876 -23876 2.0944 1.8022 -0.20131 2.5511e+05 2024-05-17 11:10:26,604 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.373152 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:10:33,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142900 28580 99.389 -13088 10893 -23982 -23982 2.0952 1.8025 -0.2007 2.5524e+05 2024-05-17 11:11:07,882 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.376871 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:11:13,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143000 28600 98.682 -13115 10816 -23931 -23931 2.0965 1.8035 -0.20188 2.554e+05 2024-05-17 11:11:47,890 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.355391 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:11:54,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143100 28620 100.72 -12788 11040 -23828 -23828 2.0992 1.8036 -0.20219 2.5562e+05 2024-05-17 11:12:28,921 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.334223 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:12:33,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143200 28640 100.76 -12779 11044 -23823 -23823 2.0999 1.8038 -0.20312 2.558e+05 2024-05-17 11:13:09,122 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.387998 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:13:14,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143300 28660 97.902 -13019 10730 -23749 -23749 2.1013 1.805 -0.20536 2.5594e+05 2024-05-17 11:13:51,088 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.378971 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:13:56,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143400 28680 99.672 -12971 10924 -23895 -23895 2.1021 1.8071 -0.20689 2.5614e+05 2024-05-17 11:14:30,490 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.357443 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:14:35,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143500 28700 101.71 -12736 11147 -23884 -23884 2.1031 1.8066 -0.20771 2.5631e+05 2024-05-17 11:15:12,145 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.384982 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:15:18,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143600 28720 100.69 -12768 11035 -23804 -23804 2.106 1.806 -0.20822 2.5652e+05 2024-05-17 11:15:52,747 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.370223 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:15:58,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143700 28740 99.353 -12831 10889 -23721 -23721 2.1071 1.8067 -0.20813 2.567e+05 2024-05-17 11:16:32,968 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.343735 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 11:16:38,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143800 28760 99.91 -12707 10950 -23657 -23657 2.1092 1.8081 -0.20742 2.5693e+05 2024-05-17 11:17:13,195 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.329504 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:17:19,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143900 28780 100.98 -12740 11067 -23808 -23808 2.1112 1.809 -0.20786 2.5707e+05 2024-05-17 11:17:54,040 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.381179 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:17:59,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144000 28800 100.32 -12767 10995 -23762 -23762 2.113 1.8101 -0.20906 2.5726e+05 2024-05-17 11:18:33,923 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.355383 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:18:40,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 100.03 -12961 10963 -23925 -23925 2.1152 1.8111 -0.21059 2.5743e+05 2024-05-17 11:19:14,108 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.355891 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:19:19,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144200 28840 101.4 -12969 11113 -24082 -24082 2.1157 1.8118 -0.21148 2.5758e+05 2024-05-17 11:19:53,338 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.354499 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:19:58,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144300 28860 101.08 -12788 11079 -23866 -23866 2.1175 1.8128 -0.21169 2.5777e+05 2024-05-17 11:20:33,003 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.338142 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:20:36,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144400 28880 100.11 -13011 10972 -23983 -23983 2.1194 1.814 -0.20969 2.5792e+05 2024-05-17 11:21:11,551 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.345226 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:21:22,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144500 28900 100.13 -13086 10974 -24061 -24061 2.1206 1.8129 -0.21072 2.5816e+05 2024-05-17 11:21:57,670 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.363887 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:22:03,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144600 28920 99.283 -13083 10882 -23965 -23965 2.12 1.8133 -0.20976 2.583e+05 2024-05-17 11:22:37,299 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.349941 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:22:42,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144700 28940 101.2 -12849 11092 -23941 -23941 2.1212 1.8123 -0.20917 2.5846e+05 2024-05-17 11:23:16,046 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.333144 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:23:21,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144800 28960 101.41 -12750 11114 -23865 -23865 2.1226 1.8119 -0.20976 2.5868e+05 2024-05-17 11:23:54,448 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.353182 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:23:59,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144900 28980 99.136 -12968 10865 -23834 -23834 2.1249 1.8098 -0.20946 2.5884e+05 2024-05-17 11:24:34,650 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.329896 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:24:41,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 100.56 -12854 11021 -23876 -23876 2.1263 1.8088 -0.20915 2.5902e+05 2024-05-17 11:25:15,562 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.340838 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:25:20,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145100 29020 100.22 -13036 10985 -24020 -24020 2.129 1.8075 -0.20762 2.5919e+05 2024-05-17 11:25:54,948 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.360302 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:26:00,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145200 29040 99.583 -13084 10914 -23999 -23999 2.1297 1.8064 -0.20775 2.5938e+05 2024-05-17 11:26:34,210 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.337574 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:26:39,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145300 29060 98.778 -13333 10826 -24159 -24159 2.1327 1.8051 -0.2082 2.5955e+05 2024-05-17 11:27:14,476 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.326980 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:27:19,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145400 29080 99.93 -13136 10952 -24088 -24088 2.1329 1.8044 -0.20671 2.5973e+05 2024-05-17 11:27:54,728 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.340826 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:28:00,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145500 29100 100.38 -13320 11002 -24322 -24322 2.1363 1.8032 -0.20563 2.5987e+05 2024-05-17 11:28:33,928 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.329392 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:28:38,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145600 29120 99.037 -13189 10855 -24043 -24043 2.1359 1.8025 -0.20538 2.6012e+05 2024-05-17 11:29:12,431 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.355151 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:29:17,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145700 29140 101.59 -13200 11135 -24335 -24335 2.1366 1.8015 -0.20595 2.6025e+05 2024-05-17 11:29:52,552 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.332574 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:29:57,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145800 29160 99.391 -13229 10893 -24122 -24122 2.1382 1.8019 -0.20578 2.6046e+05 2024-05-17 11:30:32,213 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.337707 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:30:37,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145900 29180 99.476 -13165 10903 -24067 -24067 2.1412 1.8027 -0.2058 2.6062e+05 2024-05-17 11:31:11,205 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.350521 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:31:16,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146000 29200 101.18 -13030 11089 -24119 -24119 2.1431 1.8036 -0.20706 2.6083e+05 2024-05-17 11:31:52,748 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.329727 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:31:58,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146100 29220 99.051 -13274 10856 -24130 -24130 2.1463 1.8028 -0.20711 2.61e+05 2024-05-17 11:32:32,874 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.332551 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:32:35,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146200 29240 99.312 -12947 10885 -23831 -23831 2.148 1.8023 -0.20599 2.6123e+05 2024-05-17 11:33:12,595 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.337891 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:33:17,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146300 29260 99.676 -13094 10925 -24018 -24018 2.149 1.8022 -0.20845 2.6141e+05 2024-05-17 11:33:52,462 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.349026 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:33:57,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146400 29280 99.147 -13146 10867 -24012 -24012 2.1518 1.8026 -0.21041 2.616e+05 2024-05-17 11:34:31,712 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.380159 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:34:38,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146500 29300 100.12 -12944 10973 -23918 -23918 2.1547 1.8025 -0.21116 2.6174e+05 2024-05-17 11:35:12,549 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.355452 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:35:17,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146600 29320 100.04 -13025 10964 -23989 -23989 2.1578 1.8019 -0.21104 2.6194e+05 2024-05-17 11:35:51,697 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.338016 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:35:57,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 99.697 -12986 10927 -23913 -23913 2.1604 1.8022 -0.21264 2.6214e+05 2024-05-17 11:36:32,698 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.333370 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:36:37,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146800 29360 100.2 -12992 10982 -23974 -23974 2.1616 1.8017 -0.2136 2.6232e+05 2024-05-17 11:37:12,138 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.354928 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:37:17,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146900 29380 100.72 -12875 11039 -23914 -23914 2.1632 1.8015 -0.21369 2.6253e+05 2024-05-17 11:37:50,592 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.338300 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:37:56,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 100.66 -12820 11032 -23852 -23852 2.1639 1.8019 -0.21512 2.6272e+05 2024-05-17 11:38:31,192 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.333009 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:38:36,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 99.597 -12878 10916 -23794 -23794 2.1658 1.8022 -0.21563 2.6288e+05 2024-05-17 11:39:10,729 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.339020 Performance: 42.315 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:39:16,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147200 29440 100.13 -12990 10974 -23964 -23964 2.1684 1.8026 -0.2151 2.6299e+05 2024-05-17 11:39:49,807 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.333202 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:40:03,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147300 29460 100.31 -12919 10994 -23912 -23912 2.17 1.8017 -0.21609 2.6317e+05 2024-05-17 11:40:36,889 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.349974 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:40:44,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147400 29480 100.72 -12841 11039 -23880 -23880 2.1725 1.8006 -0.21651 2.6337e+05 2024-05-17 11:41:18,400 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.347195 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:41:23,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 99.897 -12981 10949 -23930 -23930 2.1751 1.8009 -0.21714 2.6356e+05 2024-05-17 11:41:57,384 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.352783 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:42:02,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147600 29520 100.71 -12907 11038 -23945 -23945 2.177 1.8005 -0.21588 2.637e+05 2024-05-17 11:42:37,069 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.344330 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:42:41,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 99.477 -12922 10903 -23825 -23825 2.179 1.8021 -0.21687 2.6391e+05 2024-05-17 11:43:17,431 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.342408 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:43:25,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147800 29560 100.24 -12981 10986 -23967 -23967 2.1813 1.8012 -0.21562 2.6407e+05 2024-05-17 11:44:00,476 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.375141 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:44:08,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 99.442 -12926 10899 -23825 -23825 2.1822 1.8042 -0.21481 2.6427e+05 2024-05-17 11:44:44,691 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.371587 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:44:49,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148000 29600 98.496 -13148 10795 -23943 -23943 2.1834 1.8056 -0.21449 2.6441e+05 2024-05-17 11:45:23,929 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.328585 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:45:29,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148100 29620 100.55 -12916 11020 -23936 -23936 2.1836 1.8069 -0.21302 2.6461e+05 2024-05-17 11:46:04,331 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.356338 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:46:09,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148200 29640 101.13 -12902 11083 -23985 -23985 2.1867 1.8085 -0.21089 2.648e+05 2024-05-17 11:46:43,967 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.335317 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:46:52,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148300 29660 100.06 -12784 10967 -23751 -23751 2.189 1.8084 -0.2108 2.65e+05 2024-05-17 11:47:26,520 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.334412 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:47:33,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 99.622 -12970 10919 -23889 -23889 2.1919 1.8105 -0.21182 2.6521e+05 2024-05-17 11:48:07,522 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.333550 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:48:13,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 99.055 -13165 10857 -24022 -24022 2.1946 1.8132 -0.21289 2.6536e+05 2024-05-17 11:48:49,068 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.327241 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:48:54,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148600 29720 100.57 -12792 11022 -23814 -23814 2.1972 1.8164 -0.21424 2.6553e+05 2024-05-17 11:49:29,502 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.340925 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:49:36,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148700 29740 100.22 -12790 10984 -23774 -23774 2.1986 1.8184 -0.21449 2.657e+05 2024-05-17 11:50:09,827 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.330485 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:50:17,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148800 29760 99.083 -12791 10860 -23651 -23651 2.2019 1.8197 -0.21476 2.6594e+05 2024-05-17 11:50:52,815 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.355964 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:50:59,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148900 29780 100.16 -12825 10978 -23803 -23803 2.203 1.82 -0.21417 2.6606e+05 2024-05-17 11:51:32,871 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.378805 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:51:39,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149000 29800 99.266 -13063 10880 -23942 -23942 2.2038 1.8213 -0.21363 2.662e+05 2024-05-17 11:52:13,366 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.339042 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:52:20,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149100 29820 98.97 -12956 10847 -23803 -23803 2.2063 1.8224 -0.21308 2.6638e+05 2024-05-17 11:52:55,082 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.353003 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:53:00,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149200 29840 99.052 -12803 10856 -23659 -23659 2.2097 1.8249 -0.21412 2.6659e+05 2024-05-17 11:53:34,548 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.349249 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 11:53:42,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149300 29860 100.54 -12622 11019 -23641 -23641 2.2098 1.8274 -0.21473 2.6678e+05 2024-05-17 11:54:17,718 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.332048 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:54:23,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149400 29880 98.237 -13276 10767 -24043 -24043 2.2131 1.8277 -0.21462 2.6693e+05 2024-05-17 11:54:58,968 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.342432 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:55:05,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 99.533 -12953 10909 -23862 -23862 2.2149 1.8284 -0.21688 2.6714e+05 2024-05-17 11:55:39,221 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.349299 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:55:51,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149600 29920 99.236 -12853 10876 -23730 -23730 2.2178 1.8279 -0.2163 2.6734e+05 2024-05-17 11:56:24,655 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.331897 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:56:32,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149700 29940 100.7 -12786 11037 -23823 -23823 2.221 1.8291 -0.21687 2.6752e+05 2024-05-17 11:57:07,490 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.341957 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:57:13,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149800 29960 101.13 -12800 11084 -23884 -23884 2.2226 1.8297 -0.21582 2.6767e+05 2024-05-17 11:57:46,789 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.340171 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:57:51,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149900 29980 101.1 -13029 11081 -24110 -24110 2.2245 1.8311 -0.21497 2.6785e+05 2024-05-17 11:58:32,780 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.371844 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:58:41,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150000 30000 99.817 -13175 10940 -24115 -24115 2.2278 1.8314 -0.21495 2.6803e+05 2024-05-17 11:59:15,464 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.356503 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 11:59:20,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150100 30020 100.13 -12864 10975 -23839 -23839 2.2286 1.8324 -0.21563 2.6822e+05 2024-05-17 11:59:54,735 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.330739 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:00:00,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150200 30040 99.001 -12994 10851 -23845 -23845 2.2302 1.8332 -0.21653 2.684e+05 2024-05-17 12:00:35,587 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.331570 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:00:41,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 100.42 -12847 11006 -23853 -23853 2.2304 1.8341 -0.21651 2.686e+05 2024-05-17 12:01:15,620 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.356151 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:01:24,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150400 30080 100.38 -13060 11002 -24062 -24062 2.2336 1.8338 -0.21514 2.6877e+05 2024-05-17 12:01:57,198 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.335545 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:02:01,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150500 30100 100.79 -12867 11047 -23914 -23914 2.234 1.8351 -0.21663 2.6898e+05 2024-05-17 12:02:38,896 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.380474 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:02:46,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150600 30120 100.96 -12783 11066 -23849 -23849 2.2345 1.8366 -0.21693 2.6912e+05 2024-05-17 12:03:20,595 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.340942 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:03:27,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 100.74 -12646 11041 -23687 -23687 2.2377 1.8376 -0.219 2.6936e+05 2024-05-17 12:04:02,170 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.339019 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:04:07,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150800 30160 100.28 -12803 10990 -23793 -23793 2.2393 1.8391 -0.21971 2.6955e+05 2024-05-17 12:04:43,521 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.390582 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:04:49,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150900 30180 99.274 -13049 10881 -23930 -23930 2.2425 1.8388 -0.21997 2.6971e+05 2024-05-17 12:05:24,953 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.344039 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:05:32,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 100.49 -12845 11014 -23859 -23859 2.244 1.8386 -0.21937 2.6992e+05 2024-05-17 12:06:07,377 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.331610 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:06:13,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151100 30220 99.21 -13108 10874 -23982 -23982 2.2463 1.8396 -0.22065 2.7011e+05 2024-05-17 12:06:48,428 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.346452 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:06:53,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151200 30240 99.34 -12758 10888 -23646 -23646 2.2473 1.8398 -0.22108 2.7033e+05 2024-05-17 12:07:27,168 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.358446 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:07:33,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151300 30260 101.21 -12642 11093 -23735 -23735 2.2494 1.8396 -0.22036 2.7051e+05 2024-05-17 12:08:07,782 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.332620 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:08:12,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151400 30280 99.644 -12794 10921 -23715 -23715 2.2519 1.8399 -0.21986 2.7066e+05 2024-05-17 12:08:48,703 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.382524 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:08:54,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 99.55 -12928 10911 -23839 -23839 2.2518 1.8413 -0.22113 2.7078e+05 2024-05-17 12:09:28,552 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.351160 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:09:33,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151600 30320 99.869 -12732 10946 -23678 -23678 2.2528 1.8416 -0.22104 2.7098e+05 2024-05-17 12:10:08,387 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.328533 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:10:13,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151700 30340 98.633 -13047 10810 -23858 -23858 2.2539 1.8414 -0.21889 2.7117e+05 2024-05-17 12:10:47,575 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.356080 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:10:53,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151800 30360 100.11 -12796 10972 -23768 -23768 2.2559 1.8439 -0.22026 2.7138e+05 2024-05-17 12:11:27,521 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.335062 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:11:33,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 100.33 -12805 10997 -23802 -23802 2.2579 1.8452 -0.21852 2.7153e+05 2024-05-17 12:12:06,542 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.335591 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:12:12,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 100.18 -12538 10980 -23519 -23519 2.2566 1.8465 -0.21889 2.7171e+05 2024-05-17 12:12:46,795 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.350682 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:13:04,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152100 30420 98.857 -12713 10835 -23548 -23548 2.2596 1.8481 -0.21912 2.7183e+05 2024-05-17 12:13:38,917 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.354918 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:13:44,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152200 30440 101.11 -12570 11081 -23652 -23652 2.2613 1.8481 -0.21845 2.72e+05 2024-05-17 12:14:18,437 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.329578 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:14:25,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152300 30460 99.024 -12791 10853 -23644 -23644 2.2595 1.8494 -0.21809 2.7215e+05 2024-05-17 12:15:00,823 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.336566 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:15:05,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152400 30480 101.51 -12789 11126 -23915 -23915 2.2613 1.8481 -0.21668 2.7231e+05 2024-05-17 12:15:40,325 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.351644 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:15:45,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152500 30500 98.611 -13134 10808 -23942 -23942 2.2624 1.8491 -0.21691 2.7253e+05 2024-05-17 12:16:19,780 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.343494 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:16:25,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152600 30520 98.988 -12723 10849 -23573 -23573 2.2619 1.8513 -0.21704 2.7277e+05 2024-05-17 12:16:59,171 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.334742 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:17:03,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 101.3 -12296 11102 -23398 -23398 2.264 1.8529 -0.21599 2.7298e+05 2024-05-17 12:17:40,692 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.330269 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:17:47,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152800 30560 100.05 -12734 10966 -23700 -23700 2.2631 1.8517 -0.21594 2.7309e+05 2024-05-17 12:18:20,232 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.334531 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:18:29,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152900 30580 101.22 -12619 11094 -23713 -23713 2.2646 1.8522 -0.21472 2.7333e+05 2024-05-17 12:19:06,246 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.377082 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:19:11,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153000 30600 99.457 -12834 10901 -23735 -23735 2.2652 1.855 -0.21601 2.7347e+05 2024-05-17 12:19:48,260 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.384166 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:19:54,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153100 30620 99.365 -12707 10891 -23597 -23597 2.2687 1.8556 -0.21674 2.7365e+05 2024-05-17 12:20:27,486 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.332688 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:20:35,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153200 30640 99.571 -12852 10913 -23765 -23765 2.2703 1.8576 -0.21575 2.7378e+05 2024-05-17 12:21:10,012 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.357034 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:21:14,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153300 30660 100.54 -12805 11020 -23825 -23825 2.2709 1.8592 -0.2162 2.7395e+05 2024-05-17 12:21:49,122 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.332933 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:21:54,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153400 30680 99.757 -12796 10934 -23730 -23730 2.2731 1.8612 -0.21645 2.7412e+05 2024-05-17 12:22:29,237 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.354591 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:22:33,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 100 -12941 10960 -23902 -23902 2.272 1.8636 -0.21743 2.7422e+05 2024-05-17 12:23:09,209 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.329012 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:23:16,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153600 30720 99.848 -12603 10944 -23546 -23546 2.2733 1.8641 -0.21812 2.7446e+05 2024-05-17 12:23:50,059 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.349859 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:23:55,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153700 30740 100.57 -12656 11023 -23679 -23679 2.2734 1.8663 -0.21759 2.7463e+05 2024-05-17 12:24:31,674 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.381230 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:24:35,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153800 30760 100.98 -12597 11068 -23665 -23665 2.275 1.8677 -0.21737 2.7479e+05 2024-05-17 12:25:11,744 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.352286 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:25:17,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153900 30780 99.51 -12882 10906 -23789 -23789 2.2763 1.8689 -0.21712 2.7497e+05 2024-05-17 12:25:51,682 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.336263 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:25:56,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 100.94 -12583 11063 -23646 -23646 2.278 1.8688 -0.21776 2.7517e+05 2024-05-17 12:26:31,430 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.329594 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:26:36,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154100 30820 101.12 -12551 11083 -23633 -23633 2.2797 1.8688 -0.21757 2.7535e+05 2024-05-17 12:27:10,403 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.343709 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:27:18,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154200 30840 99.165 -12935 10869 -23803 -23803 2.2806 1.8698 -0.21746 2.7548e+05 2024-05-17 12:27:53,068 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.337892 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:27:56,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154300 30860 101.07 -12811 11077 -23888 -23888 2.2827 1.8725 -0.21675 2.7564e+05 2024-05-17 12:28:32,424 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.336024 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:28:37,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154400 30880 99.985 -12861 10958 -23820 -23820 2.284 1.8742 -0.21771 2.7578e+05 2024-05-17 12:29:12,263 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.353114 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:29:17,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 100.28 -12684 10990 -23674 -23674 2.2857 1.8765 -0.2174 2.7602e+05 2024-05-17 12:29:51,610 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.350253 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:29:56,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 99.827 -12840 10941 -23781 -23781 2.2868 1.8794 -0.2159 2.7616e+05 2024-05-17 12:30:30,023 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.328308 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:30:35,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154700 30940 100.39 -12588 11003 -23592 -23592 2.2875 1.8824 -0.2178 2.7639e+05 2024-05-17 12:31:10,220 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.345945 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:31:17,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154800 30960 98.049 -12944 10746 -23690 -23690 2.2872 1.8817 -0.21759 2.7656e+05 2024-05-17 12:31:50,324 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.329006 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:31:55,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 99.663 -12533 10923 -23456 -23456 2.2878 1.8835 -0.21856 2.7674e+05 2024-05-17 12:32:28,863 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.327972 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:32:34,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155000 31000 101.62 -12460 11137 -23597 -23597 2.2874 1.8843 -0.21771 2.7691e+05 2024-05-17 12:33:09,148 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.348518 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:33:14,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 100.49 -12632 11013 -23646 -23646 2.2883 1.8869 -0.21924 2.7706e+05 2024-05-17 12:33:53,001 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.339056 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:33:59,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155200 31040 99.825 -12528 10941 -23469 -23469 2.2897 1.89 -0.21941 2.7726e+05 2024-05-17 12:34:34,279 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.356992 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:34:38,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155300 31060 99.627 -12796 10919 -23715 -23715 2.2896 1.8919 -0.22167 2.7741e+05 2024-05-17 12:35:13,789 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.329032 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:35:18,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155400 31080 99.322 -12615 10886 -23500 -23500 2.2901 1.894 -0.2218 2.7761e+05 2024-05-17 12:35:53,421 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.342525 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:35:58,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 99.284 -12866 10882 -23747 -23747 2.2912 1.8959 -0.22226 2.7778e+05 2024-05-17 12:36:32,627 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.359546 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:36:38,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 101.06 -12617 11076 -23693 -23693 2.2923 1.8979 -0.22154 2.779e+05 2024-05-17 12:37:12,218 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.329676 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:37:19,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155700 31140 100.2 -12728 10982 -23710 -23710 2.2908 1.8999 -0.22087 2.7812e+05 2024-05-17 12:37:57,172 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.372283 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:38:02,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155800 31160 99.23 -12942 10876 -23818 -23818 2.2913 1.9018 -0.21929 2.7829e+05 2024-05-17 12:38:36,638 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.363131 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:38:42,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155900 31180 99.159 -13141 10868 -24009 -24009 2.2927 1.9046 -0.21879 2.7844e+05 2024-05-17 12:39:16,424 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.346607 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 12:39:45,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 101.85 -12686 11163 -23849 -23849 2.2942 1.9067 -0.21879 2.7864e+05 2024-05-17 12:40:19,167 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.326706 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 12:40:38,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156100 31220 99.444 -13143 10899 -24042 -24042 2.2944 1.9079 -0.22067 2.7878e+05 2024-05-17 12:41:15,959 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.332773 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:41:34,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156200 31240 100.21 -12766 10983 -23749 -23749 2.2944 1.9087 -0.2202 2.7898e+05 2024-05-17 12:42:09,653 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.335427 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 12:42:15,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156300 31260 99.465 -12856 10901 -23758 -23758 2.2951 1.9097 -0.22085 2.7916e+05 2024-05-17 12:42:48,568 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.329343 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 12:42:54,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156400 31280 101.05 -12788 11075 -23863 -23863 2.2967 1.91 -0.22207 2.793e+05 2024-05-17 12:43:27,434 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.339999 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:43:32,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156500 31300 102.58 -12312 11243 -23556 -23556 2.2982 1.9117 -0.22184 2.7953e+05 2024-05-17 12:44:08,331 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.332570 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:44:14,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156600 31320 99.341 -12999 10888 -23887 -23887 2.2989 1.9155 -0.22253 2.7969e+05 2024-05-17 12:44:47,012 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.337292 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:44:52,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156700 31340 99.143 -12760 10866 -23626 -23626 2.2982 1.9162 -0.22331 2.7988e+05 2024-05-17 12:45:26,020 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.350105 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:45:31,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156800 31360 100.24 -12815 10986 -23801 -23801 2.2992 1.9171 -0.22283 2.8004e+05 2024-05-17 12:46:05,903 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.330379 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:46:10,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156900 31380 100.9 -12699 11059 -23758 -23758 2.2999 1.9187 -0.22117 2.8023e+05 2024-05-17 12:46:45,860 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.343131 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:46:51,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157000 31400 99.65 -12569 10922 -23491 -23491 2.3001 1.9212 -0.22089 2.8042e+05 2024-05-17 12:47:25,289 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.354289 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:47:30,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157100 31420 100.59 -12692 11024 -23716 -23716 2.3019 1.9228 -0.22028 2.8058e+05 2024-05-17 12:48:04,491 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.361694 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:48:08,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 100.13 -12708 10974 -23682 -23682 2.3007 1.9226 -0.21996 2.8075e+05 2024-05-17 12:48:44,453 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.331376 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:48:50,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 101.45 -12427 11119 -23547 -23547 2.3022 1.9267 -0.21934 2.8096e+05 2024-05-17 12:49:25,389 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.332445 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:49:31,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 99.391 -12701 10893 -23594 -23594 2.3023 1.9283 -0.2191 2.8113e+05 2024-05-17 12:50:04,486 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.331659 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:50:08,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157500 31500 99.53 -12906 10909 -23814 -23814 2.3038 1.9302 -0.21887 2.8127e+05 2024-05-17 12:50:44,718 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.352322 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:50:50,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 98.068 -12913 10748 -23661 -23661 2.3024 1.9316 -0.21862 2.8147e+05 2024-05-17 12:51:23,518 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.335640 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:51:33,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157700 31540 99.845 -12322 10943 -23265 -23265 2.3019 1.9344 -0.21742 2.8165e+05 2024-05-17 12:52:06,844 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.341481 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:52:12,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157800 31560 101.09 -12547 11080 -23627 -23627 2.3021 1.9366 -0.21956 2.8179e+05 2024-05-17 12:52:45,257 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.331607 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:52:49,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157900 31580 98.838 -12650 10833 -23483 -23483 2.2993 1.9362 -0.22016 2.8199e+05 2024-05-17 12:53:25,686 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.356903 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:53:31,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 99.62 -12528 10919 -23446 -23446 2.2977 1.937 -0.22053 2.8219e+05 2024-05-17 12:54:05,386 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.334704 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:54:12,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 100.14 -12652 10976 -23628 -23628 2.2978 1.9387 -0.22131 2.8234e+05 2024-05-17 12:54:48,585 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:00.359891 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:54:55,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 98.541 -12823 10800 -23624 -23624 2.2989 1.9413 -0.22207 2.8253e+05 2024-05-17 12:55:28,655 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.328748 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:55:36,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158300 31660 100 -12612 10960 -23573 -23573 2.2997 1.9427 -0.22188 2.8276e+05 2024-05-17 12:56:11,023 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.354661 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:56:16,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158400 31680 100.02 -12555 10963 -23518 -23518 2.3015 1.9447 -0.2222 2.8291e+05 2024-05-17 12:56:50,768 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.353304 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:56:56,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 100.19 -12440 10981 -23421 -23421 2.3024 1.9474 -0.22228 2.8311e+05 2024-05-17 12:57:30,828 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.332460 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:57:37,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158600 31720 100.22 -12590 10984 -23575 -23575 2.3043 1.9499 -0.21961 2.8324e+05 2024-05-17 12:58:11,776 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.361038 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:58:17,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 100.89 -12557 11058 -23616 -23616 2.3053 1.952 -0.22018 2.8346e+05 2024-05-17 12:58:51,868 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.353706 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:58:57,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158800 31760 98.983 -12488 10849 -23337 -23337 2.3074 1.9554 -0.22253 2.8362e+05 2024-05-17 12:59:31,219 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.329932 Performance: 42.287 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 12:59:37,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158900 31780 100.16 -12596 10977 -23573 -23573 2.3083 1.9566 -0.22184 2.838e+05 2024-05-17 13:00:12,644 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.377611 Performance: 42.287 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:00:18,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 100.04 -12599 10965 -23564 -23564 2.3093 1.9596 -0.22132 2.84e+05 2024-05-17 13:00:53,012 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.359832 Performance: 42.287 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:00:58,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159100 31820 100.33 -12689 10997 -23685 -23685 2.3113 1.9617 -0.22165 2.8415e+05 2024-05-17 13:01:32,150 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.343831 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:01:37,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159200 31840 100.65 -12613 11031 -23644 -23644 2.3109 1.9625 -0.22245 2.8432e+05 2024-05-17 13:02:11,397 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.328592 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:02:16,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159300 31860 100.34 -12366 10997 -23363 -23363 2.3117 1.9651 -0.22287 2.8454e+05 2024-05-17 13:02:50,465 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.331476 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:02:56,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159400 31880 100.18 -12524 10980 -23504 -23504 2.3121 1.9682 -0.22367 2.8474e+05 2024-05-17 13:03:29,768 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.328446 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:03:35,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 98.51 -12644 10797 -23441 -23441 2.3132 1.9715 -0.2239 2.849e+05 2024-05-17 13:04:09,833 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.338142 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:04:15,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159600 31920 99.904 -12466 10950 -23416 -23416 2.3139 1.9743 -0.22363 2.8508e+05 2024-05-17 13:04:49,086 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.343341 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:04:54,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159700 31940 101.27 -12392 11099 -23491 -23491 2.3131 1.9762 -0.22383 2.8524e+05 2024-05-17 13:05:29,887 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.377702 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:05:36,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159800 31960 101.59 -12402 11135 -23537 -23537 2.3141 1.9785 -0.22458 2.8543e+05 2024-05-17 13:06:10,476 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.331396 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:06:15,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159900 31980 102.08 -12196 11188 -23384 -23384 2.3152 1.9817 -0.22488 2.8559e+05 2024-05-17 13:06:49,513 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.351178 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:06:54,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 100.51 -12591 11016 -23607 -23607 2.3158 1.9845 -0.22463 2.8579e+05 2024-05-17 13:07:29,323 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.341039 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:07:37,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160100 32020 100.19 -12661 10981 -23642 -23642 2.3187 1.9839 -0.22588 2.8601e+05 2024-05-17 13:08:14,750 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.334528 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:08:20,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 99.42 -12758 10897 -23655 -23655 2.319 1.9866 -0.22576 2.8619e+05 2024-05-17 13:08:55,030 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.352061 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:09:01,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 101.35 -12499 11108 -23607 -23607 2.3203 1.9888 -0.22748 2.8634e+05 2024-05-17 13:09:35,335 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.335142 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:09:40,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160400 32080 98.543 -12763 10800 -23563 -23563 2.3214 1.9922 -0.22673 2.8654e+05 2024-05-17 13:10:14,367 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.345618 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:10:21,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 99.925 -12557 10952 -23509 -23509 2.3235 1.9935 -0.22738 2.8672e+05 2024-05-17 13:10:57,100 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.360006 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:11:01,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160600 32120 100.12 -12543 10973 -23516 -23516 2.3244 1.9958 -0.22641 2.8696e+05 2024-05-17 13:11:36,185 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.329703 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:11:41,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160700 32140 101.05 -12422 11075 -23497 -23497 2.3243 1.9974 -0.22716 2.8712e+05 2024-05-17 13:12:15,784 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.359032 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:12:21,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160800 32160 100.11 -12667 10972 -23640 -23640 2.3274 2.0001 -0.22538 2.8722e+05 2024-05-17 13:12:54,414 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.332839 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:13:00,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160900 32180 100.35 -12732 10998 -23731 -23731 2.3276 2.0029 -0.22442 2.8743e+05 2024-05-17 13:13:35,733 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.354020 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:13:41,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 100.28 -12625 10991 -23616 -23616 2.3289 2.0048 -0.22317 2.8761e+05 2024-05-17 13:14:15,552 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.341826 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:14:21,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161100 32220 99.762 -12726 10934 -23660 -23660 2.3315 2.007 -0.22417 2.8781e+05 2024-05-17 13:14:55,311 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.331882 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:14:59,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161200 32240 99.668 -12781 10924 -23705 -23705 2.335 2.0079 -0.22455 2.8801e+05 2024-05-17 13:15:33,668 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.333251 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:15:40,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161300 32260 100.63 -12608 11029 -23637 -23637 2.3367 2.0115 -0.22366 2.8823e+05 2024-05-17 13:16:15,370 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.328594 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:16:22,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161400 32280 100.03 -12829 10964 -23793 -23793 2.3373 2.0145 -0.22331 2.884e+05 2024-05-17 13:16:55,460 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.334375 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:17:14,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161500 32300 99.649 -12988 10922 -23910 -23910 2.3388 2.0173 -0.2234 2.8857e+05 2024-05-17 13:17:50,420 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.337305 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:17:56,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 100.16 -12705 10978 -23683 -23683 2.3398 2.019 -0.22538 2.8878e+05 2024-05-17 13:18:32,318 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.376756 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:18:38,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161700 32340 99.51 -12901 10906 -23808 -23808 2.3397 2.0207 -0.22607 2.8894e+05 2024-05-17 13:19:12,446 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.352178 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:19:17,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 100.26 -12691 10989 -23681 -23681 2.3405 2.0226 -0.22767 2.8912e+05 2024-05-17 13:19:52,958 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.344317 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:19:58,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161900 32380 100.07 -12946 10968 -23915 -23915 2.3415 2.0246 -0.22641 2.8929e+05 2024-05-17 13:20:33,118 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.337175 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 13:20:37,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 101.75 -12317 11152 -23469 -23469 2.344 2.0239 -0.2294 2.895e+05 2024-05-17 13:21:12,806 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.330252 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:21:17,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162100 32420 99.257 -12916 10879 -23794 -23794 2.3471 2.026 -0.23035 2.8963e+05 2024-05-17 13:21:51,122 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.336109 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:21:56,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162200 32440 100.08 -12771 10969 -23740 -23740 2.3474 2.0279 -0.22927 2.8982e+05 2024-05-17 13:22:30,725 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.355545 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:22:35,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162300 32460 99.105 -12830 10862 -23692 -23692 2.3514 2.0281 -0.22973 2.8999e+05 2024-05-17 13:23:09,979 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.354867 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:23:16,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162400 32480 99.541 -12875 10910 -23785 -23785 2.354 2.0299 -0.2315 2.9016e+05 2024-05-17 13:23:50,735 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.353170 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:23:55,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 99.912 -12748 10950 -23698 -23698 2.3564 2.0312 -0.23034 2.9037e+05 2024-05-17 13:24:30,691 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.345790 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:24:36,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162600 32520 101.35 -12555 11108 -23664 -23664 2.3578 2.0327 -0.23076 2.9053e+05 2024-05-17 13:25:10,728 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.335978 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:25:15,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162700 32540 98.61 -13182 10808 -23989 -23989 2.3602 2.0352 -0.23036 2.9064e+05 2024-05-17 13:25:50,517 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.345866 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:25:58,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162800 32560 98.804 -12783 10829 -23612 -23612 2.3618 2.0356 -0.23133 2.9089e+05 2024-05-17 13:26:32,541 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.362180 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:26:38,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162900 32580 98.871 -12718 10836 -23555 -23555 2.3628 2.0372 -0.23112 2.9107e+05 2024-05-17 13:27:13,506 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.332308 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:27:18,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 100.18 -12863 10980 -23843 -23843 2.3645 2.0398 -0.23156 2.9118e+05 2024-05-17 13:27:52,490 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.342529 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:27:57,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 100.82 -12756 11050 -23806 -23806 2.3661 2.0413 -0.23388 2.9136e+05 2024-05-17 13:28:31,348 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.330519 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:28:35,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 100.09 -12846 10970 -23816 -23816 2.3677 2.0427 -0.23422 2.9154e+05 2024-05-17 13:29:10,839 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.373411 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:29:16,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163300 32660 99.03 -12847 10854 -23701 -23701 2.371 2.0453 -0.23426 2.9176e+05 2024-05-17 13:29:49,765 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.330026 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:29:54,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163400 32680 100.52 -12523 11017 -23540 -23540 2.3733 2.0471 -0.23239 2.9191e+05 2024-05-17 13:30:29,989 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.326772 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:30:35,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163500 32700 99.123 -12790 10864 -23654 -23654 2.375 2.0495 -0.23399 2.9208e+05 2024-05-17 13:31:09,757 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.348439 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:31:14,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163600 32720 99.249 -12922 10878 -23800 -23800 2.3767 2.0509 -0.23525 2.9224e+05 2024-05-17 13:31:48,522 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.328057 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:31:54,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 99.3 -12997 10883 -23881 -23881 2.377 2.0534 -0.23453 2.924e+05 2024-05-17 13:32:28,806 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.349439 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:32:34,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163800 32760 100.46 -12590 11011 -23601 -23601 2.3766 2.0566 -0.23506 2.9261e+05 2024-05-17 13:33:09,390 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.338733 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:33:23,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163900 32780 98.693 -13020 10817 -23837 -23837 2.377 2.0583 -0.23559 2.9276e+05 2024-05-17 13:33:57,468 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.343198 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:34:02,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 99.334 -12883 10887 -23770 -23770 2.3784 2.0602 -0.23472 2.9296e+05 2024-05-17 13:34:37,577 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.355725 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:34:42,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164100 32820 101.28 -12773 11100 -23874 -23874 2.3812 2.0628 -0.23471 2.9315e+05 2024-05-17 13:35:17,102 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.363924 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:35:23,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164200 32840 100.54 -13023 11019 -24042 -24042 2.3816 2.0637 -0.23555 2.9332e+05 2024-05-17 13:35:57,691 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.328563 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:36:02,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164300 32860 98.562 -13170 10803 -23973 -23973 2.3832 2.0637 -0.23552 2.9351e+05 2024-05-17 13:36:39,531 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.381866 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:36:44,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164400 32880 99.766 -13215 10934 -24149 -24149 2.3856 2.0653 -0.23835 2.9365e+05 2024-05-17 13:37:18,167 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.356789 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:37:23,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 99.671 -12969 10924 -23893 -23893 2.3886 2.066 -0.2387 2.9386e+05 2024-05-17 13:37:57,839 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.355260 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:38:03,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164600 32920 99.749 -13065 10933 -23998 -23998 2.3897 2.0694 -0.23798 2.9408e+05 2024-05-17 13:38:37,309 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.339377 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:38:41,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 100.34 -13094 10997 -24091 -24091 2.3921 2.0709 -0.23868 2.9426e+05 2024-05-17 13:39:23,155 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.334231 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:39:27,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 98.879 -13334 10837 -24171 -24171 2.3929 2.071 -0.2386 2.9442e+05 2024-05-17 13:40:01,166 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.330555 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:40:07,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 99.823 -13297 10941 -24238 -24238 2.395 2.0715 -0.23788 2.9467e+05 2024-05-17 13:40:41,170 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.355967 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:40:46,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165000 33000 99.734 -13020 10931 -23951 -23951 2.3964 2.0729 -0.2386 2.9486e+05 2024-05-17 13:41:20,642 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.355014 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:41:25,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165100 33020 100.41 -13043 11005 -24047 -24047 2.397 2.0739 -0.23897 2.9506e+05 2024-05-17 13:42:00,664 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.326896 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:42:05,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 102.22 -12855 11204 -24059 -24059 2.3985 2.0742 -0.23849 2.9524e+05 2024-05-17 13:42:40,072 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.338391 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:42:45,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 100.76 -13108 11044 -24151 -24151 2.3986 2.0736 -0.23822 2.954e+05 2024-05-17 13:43:24,345 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.334603 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:43:30,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165400 33080 100.1 -13155 10971 -24126 -24126 2.402 2.0761 -0.2384 2.9558e+05 2024-05-17 13:44:04,879 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:00.343333 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:44:20,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165500 33100 99.771 -12925 10935 -23860 -23860 2.4044 2.0789 -0.23805 2.9578e+05 2024-05-17 13:44:58,151 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.336334 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:45:05,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165600 33120 99.165 -13162 10869 -24030 -24030 2.4053 2.0816 -0.23861 2.9595e+05 2024-05-17 13:45:39,477 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.342188 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:45:45,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165700 33140 101.23 -12966 11094 -24060 -24060 2.407 2.0833 -0.24112 2.9618e+05 2024-05-17 13:46:20,900 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.329855 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:46:26,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165800 33160 100.73 -13002 11040 -24042 -24042 2.4079 2.0848 -0.24062 2.9637e+05 2024-05-17 13:46:59,192 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.331428 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:47:05,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 101.84 -12882 11162 -24044 -24044 2.4105 2.0864 -0.24169 2.9655e+05 2024-05-17 13:47:40,482 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.364736 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:47:45,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166000 33200 98.997 -13126 10850 -23976 -23976 2.4133 2.089 -0.24055 2.9678e+05 2024-05-17 13:48:20,045 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.358418 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:48:32,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166100 33220 100.91 -13035 11059 -24094 -24094 2.4151 2.0894 -0.24032 2.9695e+05 2024-05-17 13:49:05,744 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.343614 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:49:10,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166200 33240 100.52 -13114 11017 -24131 -24131 2.4183 2.091 -0.23811 2.9714e+05 2024-05-17 13:49:46,076 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.328779 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 13:49:50,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 99.345 -13232 10888 -24121 -24121 2.4215 2.094 -0.23942 2.9729e+05 2024-05-17 13:50:24,278 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.336931 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:50:29,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166400 33280 102.66 -12944 11251 -24195 -24195 2.4259 2.096 -0.24043 2.9746e+05 2024-05-17 13:51:02,187 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.351091 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:51:08,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 98.1 -13333 10752 -24085 -24085 2.4282 2.0966 -0.24104 2.9766e+05 2024-05-17 13:51:42,472 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.332238 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:51:48,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166600 33320 99.901 -13246 10949 -24195 -24195 2.4289 2.0989 -0.24313 2.9788e+05 2024-05-17 13:52:22,271 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.343254 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:52:28,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166700 33340 100.21 -12963 10983 -23945 -23945 2.4307 2.0996 -0.2431 2.9805e+05 2024-05-17 13:53:03,395 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.354507 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:53:09,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166800 33360 99.994 -13146 10960 -24105 -24105 2.4315 2.102 -0.24423 2.9819e+05 2024-05-17 13:53:44,245 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.331642 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:53:50,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166900 33380 99.768 -13171 10935 -24106 -24106 2.4338 2.1027 -0.24335 2.9836e+05 2024-05-17 13:54:23,357 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.327069 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:54:28,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 100.58 -13079 11023 -24102 -24102 2.4345 2.1011 -0.24329 2.9857e+05 2024-05-17 13:55:01,591 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.334565 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:55:07,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167100 33420 98.979 -13370 10848 -24218 -24218 2.4363 2.1018 -0.24443 2.9874e+05 2024-05-17 13:55:41,931 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.347724 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:55:47,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167200 33440 100.23 -13125 10986 -24111 -24111 2.4376 2.1018 -0.2463 2.9891e+05 2024-05-17 13:56:21,311 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.344814 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:56:30,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167300 33460 98.595 -13186 10806 -23992 -23992 2.441 2.1014 -0.24765 2.9908e+05 2024-05-17 13:57:04,950 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.353932 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:57:10,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167400 33480 100.99 -12893 11068 -23962 -23962 2.4431 2.1016 -0.24853 2.9923e+05 2024-05-17 13:57:45,811 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.380038 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:57:51,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 98.667 -13433 10814 -24247 -24247 2.4455 2.102 -0.2486 2.9938e+05 2024-05-17 13:58:25,674 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.352457 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:58:30,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 98.892 -13299 10839 -24138 -24138 2.4482 2.1034 -0.25018 2.9957e+05 2024-05-17 13:59:04,791 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.328956 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:59:08,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167700 33540 99.347 -13219 10889 -24107 -24107 2.4492 2.104 -0.25139 2.9974e+05 2024-05-17 13:59:45,121 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.332749 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 13:59:53,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 100.48 -12873 11013 -23887 -23887 2.4518 2.1049 -0.25236 2.9998e+05 2024-05-17 14:00:27,997 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.351818 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:00:34,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 100.08 -13191 10968 -24159 -24159 2.4525 2.1058 -0.25331 3.0015e+05 2024-05-17 14:01:08,595 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.346446 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:01:14,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 100.59 -12992 11025 -24017 -24017 2.4533 2.1079 -0.25377 3.0031e+05 2024-05-17 14:01:47,543 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.336400 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:01:52,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168100 33620 101.22 -12932 11093 -24025 -24025 2.4539 2.1088 -0.2546 3.0048e+05 2024-05-17 14:02:27,101 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.342725 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:02:32,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168200 33640 100.33 -12838 10996 -23835 -23835 2.4541 2.1112 -0.25483 3.007e+05 2024-05-17 14:03:05,799 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.332619 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:03:21,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168300 33660 100.76 -12722 11044 -23766 -23766 2.4555 2.1124 -0.25411 3.0088e+05 2024-05-17 14:03:55,868 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.329451 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:04:03,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168400 33680 100.02 -12911 10963 -23874 -23874 2.4572 2.115 -0.25483 3.0103e+05 2024-05-17 14:04:39,959 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.329600 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:04:45,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 100.83 -12939 11051 -23990 -23990 2.4595 2.1146 -0.25468 3.0118e+05 2024-05-17 14:05:18,688 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.335013 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:05:24,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168600 33720 100.02 -12694 10962 -23655 -23655 2.4613 2.1146 -0.25493 3.0142e+05 2024-05-17 14:05:57,474 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.333402 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:06:03,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168700 33740 100.31 -12798 10994 -23792 -23792 2.4618 2.1173 -0.25518 3.0158e+05 2024-05-17 14:06:41,144 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.380141 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:06:47,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 100.84 -12770 11052 -23822 -23822 2.4616 2.1167 -0.25471 3.0177e+05 2024-05-17 14:07:21,229 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.379793 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:07:26,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168900 33780 101.3 -12559 11102 -23662 -23662 2.4644 2.1172 -0.25505 3.0199e+05 2024-05-17 14:08:01,413 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.336157 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:08:09,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169000 33800 99.979 -12836 10958 -23794 -23794 2.4669 2.1178 -0.25422 3.0216e+05 2024-05-17 14:08:43,841 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.381018 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:08:57,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 100.27 -12858 10990 -23847 -23847 2.4686 2.119 -0.25377 3.0228e+05 2024-05-17 14:09:31,496 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.330558 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:09:36,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 99.715 -12994 10929 -23923 -23923 2.4717 2.1186 -0.25358 3.0243e+05 2024-05-17 14:10:13,265 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.369306 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:10:19,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169300 33860 101.04 -12630 11074 -23705 -23705 2.4724 2.1186 -0.2534 3.0266e+05 2024-05-17 14:10:53,595 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.343867 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:10:58,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169400 33880 99.932 -13037 10953 -23990 -23990 2.4748 2.1191 -0.25348 3.028e+05 2024-05-17 14:11:33,538 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.336438 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:11:38,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 100.13 -12824 10975 -23798 -23798 2.4785 2.12 -0.25471 3.0302e+05 2024-05-17 14:12:12,330 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.327687 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:12:17,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169600 33920 100.02 -12857 10963 -23819 -23819 2.4806 2.1198 -0.25463 3.0319e+05 2024-05-17 14:12:51,847 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.346365 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:12:57,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 100.01 -12646 10961 -23608 -23608 2.4827 2.1218 -0.2546 3.0336e+05 2024-05-17 14:13:31,623 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.351604 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:13:36,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169800 33960 99.292 -12990 10883 -23873 -23873 2.4831 2.1208 -0.25531 3.0353e+05 2024-05-17 14:14:10,559 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.331295 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:14:16,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169900 33980 99.11 -13103 10863 -23966 -23966 2.4848 2.1215 -0.2562 3.0373e+05 2024-05-17 14:14:51,032 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.342931 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:14:56,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 100.49 -13048 11014 -24062 -24062 2.485 2.123 -0.25651 3.0386e+05 2024-05-17 14:15:30,090 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.347042 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:15:38,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170100 34020 100.88 -12793 11056 -23850 -23850 2.486 2.123 -0.25679 3.0403e+05 2024-05-17 14:16:12,739 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.352226 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:16:19,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170200 34040 100.08 -13029 10968 -23997 -23997 2.4887 2.1253 -0.2571 3.0419e+05 2024-05-17 14:16:53,642 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.327585 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:16:58,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170300 34060 97.679 -13209 10706 -23914 -23914 2.4914 2.1272 -0.2578 3.044e+05 2024-05-17 14:17:32,346 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.348440 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:17:37,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 100.64 -13254 11031 -24285 -24285 2.4943 2.1292 -0.25762 3.0452e+05 2024-05-17 14:18:11,690 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.332548 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:18:17,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 100.78 -12872 11046 -23917 -23917 2.496 2.1316 -0.25807 3.0475e+05 2024-05-17 14:18:51,025 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.341031 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:18:56,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170600 34120 99.406 -13109 10895 -24004 -24004 2.4989 2.1336 -0.25956 3.0487e+05 2024-05-17 14:19:31,138 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.329874 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:19:38,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170700 34140 99.9 -13019 10949 -23968 -23968 2.5002 2.1346 -0.25971 3.0508e+05 2024-05-17 14:20:13,024 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.352869 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:20:30,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170800 34160 99.893 -12893 10948 -23842 -23842 2.4998 2.1348 -0.26053 3.0528e+05 2024-05-17 14:21:04,321 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.354264 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:21:12,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170900 34180 100.07 -12793 10968 -23760 -23760 2.4992 2.1347 -0.26023 3.0546e+05 2024-05-17 14:21:46,612 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.341694 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:21:53,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 100.68 -12644 11035 -23679 -23679 2.4993 2.134 -0.25933 3.0566e+05 2024-05-17 14:22:28,042 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.328116 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:22:34,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171100 34220 100.66 -12883 11032 -23916 -23916 2.5001 2.1348 -0.25777 3.0585e+05 2024-05-17 14:23:08,887 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.352184 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:23:15,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171200 34240 101.87 -12569 11165 -23734 -23734 2.5017 2.1363 -0.25851 3.06e+05 2024-05-17 14:23:50,068 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.348341 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:23:54,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 100.97 -12959 11066 -24025 -24025 2.5026 2.1379 -0.25803 3.0617e+05 2024-05-17 14:24:30,208 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.339205 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:24:36,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171400 34280 100.09 -12931 10970 -23901 -23901 2.5041 2.1407 -0.25895 3.064e+05 2024-05-17 14:25:12,412 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.329351 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:25:17,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 100.65 -12878 11031 -23909 -23909 2.5066 2.1426 -0.2592 3.0659e+05 2024-05-17 14:25:52,731 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.338538 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:25:57,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171600 34320 101.28 -12725 11100 -23825 -23825 2.5072 2.1428 -0.25933 3.0678e+05 2024-05-17 14:26:32,234 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.353662 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:26:37,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 99.039 -12959 10855 -23814 -23814 2.506 2.143 -0.2591 3.0693e+05 2024-05-17 14:27:11,048 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.341041 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:27:15,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171800 34360 99.468 -12820 10902 -23722 -23722 2.5059 2.1449 -0.25952 3.0716e+05 2024-05-17 14:27:50,333 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.339093 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:27:55,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171900 34380 100.02 -12730 10962 -23692 -23692 2.5062 2.1464 -0.25954 3.0729e+05 2024-05-17 14:28:30,119 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.348200 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:28:37,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 98.936 -12820 10843 -23663 -23663 2.5064 2.1473 -0.25883 3.0749e+05 2024-05-17 14:29:11,917 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.360758 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:29:16,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172100 34420 100.63 -12838 11029 -23867 -23867 2.506 2.1488 -0.258 3.0765e+05 2024-05-17 14:29:52,517 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.354446 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:29:57,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 100.8 -12657 11047 -23704 -23704 2.5053 2.1512 -0.25885 3.0784e+05 2024-05-17 14:30:32,225 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.336330 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:30:46,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172300 34460 100.08 -12861 10969 -23830 -23830 2.5049 2.1543 -0.25856 3.0805e+05 2024-05-17 14:31:20,392 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.330512 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:31:25,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172400 34480 100.53 -12706 11019 -23725 -23725 2.5057 2.1558 -0.25933 3.0822e+05 2024-05-17 14:32:01,847 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.372503 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:32:07,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 100.62 -12420 11029 -23449 -23449 2.5065 2.1579 -0.2607 3.0841e+05 2024-05-17 14:32:42,434 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.358972 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:32:47,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 100.6 -12634 11026 -23660 -23660 2.5074 2.1587 -0.26088 3.0854e+05 2024-05-17 14:33:21,128 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.331448 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 14:33:25,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172700 34540 99.675 -12706 10924 -23631 -23631 2.5075 2.161 -0.2623 3.0876e+05 2024-05-17 14:34:00,986 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.346724 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:34:06,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172800 34560 99.656 -12762 10922 -23684 -23684 2.5071 2.1621 -0.2628 3.0892e+05 2024-05-17 14:34:40,867 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.351344 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:34:46,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172900 34580 100.85 -12554 11053 -23608 -23608 2.5075 2.1649 -0.26417 3.0912e+05 2024-05-17 14:35:21,375 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.347210 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:35:26,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 98.384 -12822 10783 -23605 -23605 2.5064 2.1671 -0.26444 3.0929e+05 2024-05-17 14:36:00,732 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.365813 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:36:06,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 100.48 -12816 11013 -23829 -23829 2.5055 2.1691 -0.26447 3.0946e+05 2024-05-17 14:36:42,154 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.382440 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:36:48,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173200 34640 99.953 -12756 10955 -23711 -23711 2.5044 2.1692 -0.26407 3.0963e+05 2024-05-17 14:37:22,987 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.332077 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:37:29,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173300 34660 99.704 -12571 10928 -23498 -23498 2.5042 2.1722 -0.26379 3.0983e+05 2024-05-17 14:38:03,238 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.334499 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:38:08,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173400 34680 101.44 -12484 11118 -23603 -23603 2.5046 2.1736 -0.26455 3.0998e+05 2024-05-17 14:38:42,227 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.358259 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:38:48,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 100.01 -12688 10961 -23649 -23649 2.5044 2.1746 -0.26542 3.1018e+05 2024-05-17 14:39:23,444 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.328387 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:39:27,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 100.93 -12436 11063 -23499 -23499 2.5041 2.1765 -0.26528 3.1037e+05 2024-05-17 14:40:04,700 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.331259 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:40:09,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173700 34740 99.762 -12653 10934 -23587 -23587 2.5044 2.1774 -0.26521 3.1054e+05 2024-05-17 14:40:44,903 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.333554 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:40:50,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173800 34760 99.977 -12688 10958 -23646 -23646 2.5068 2.1796 -0.26653 3.1072e+05 2024-05-17 14:41:24,383 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.363566 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:41:33,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173900 34780 100.14 -12797 10975 -23772 -23772 2.5048 2.18 -0.26785 3.1091e+05 2024-05-17 14:42:06,593 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.354224 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:42:12,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174000 34800 99.861 -12602 10945 -23547 -23547 2.5036 2.1824 -0.26687 3.1109e+05 2024-05-17 14:42:47,571 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.346699 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:42:53,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 100.52 -12556 11017 -23573 -23573 2.5028 2.1847 -0.26792 3.1126e+05 2024-05-17 14:43:27,742 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.327173 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:43:32,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174200 34840 100.08 -12724 10969 -23692 -23692 2.5031 2.1863 -0.26668 3.1145e+05 2024-05-17 14:44:06,306 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.344511 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:44:11,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174300 34860 100.19 -12894 10981 -23874 -23874 2.503 2.1866 -0.26655 3.1162e+05 2024-05-17 14:44:46,429 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.339091 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:44:51,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174400 34880 99.906 -12811 10950 -23761 -23761 2.5013 2.188 -0.26798 3.1183e+05 2024-05-17 14:45:26,457 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.361414 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:45:31,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 98.492 -12774 10795 -23569 -23569 2.5002 2.1886 -0.26692 3.1201e+05 2024-05-17 14:46:06,899 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.363972 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:46:11,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174600 34920 99.974 -12820 10957 -23777 -23777 2.5016 2.1895 -0.26672 3.1216e+05 2024-05-17 14:46:45,051 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.331920 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:46:50,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174700 34940 100.77 -12504 11045 -23549 -23549 2.5021 2.1906 -0.26833 3.1234e+05 2024-05-17 14:47:24,186 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.350417 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:47:30,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174800 34960 100.36 -12613 11000 -23613 -23613 2.5006 2.1915 -0.2679 3.1249e+05 2024-05-17 14:48:04,788 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.336328 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:48:10,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174900 34980 98.301 -13046 10774 -23820 -23820 2.5028 2.1924 -0.26641 3.1264e+05 2024-05-17 14:48:45,529 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.334337 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:48:50,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 100.75 -12478 11042 -23520 -23520 2.5039 2.1931 -0.26566 3.1289e+05 2024-05-17 14:49:24,350 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.359621 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:49:29,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175100 35020 100.03 -12818 10963 -23781 -23781 2.5024 2.1937 -0.26601 3.13e+05 2024-05-17 14:50:04,212 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.330782 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:50:09,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175200 35040 99.882 -12687 10947 -23634 -23634 2.5009 2.1942 -0.26805 3.1322e+05 2024-05-17 14:50:43,274 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.356188 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:50:49,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 101.22 -12501 11093 -23595 -23595 2.5011 2.1956 -0.26638 3.134e+05 2024-05-17 14:51:23,163 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.331308 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:51:29,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175400 35080 100.21 -12786 10983 -23769 -23769 2.5021 2.1983 -0.26577 3.1357e+05 2024-05-17 14:52:03,063 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.334283 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:52:09,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175500 35100 99.722 -13043 10930 -23973 -23973 2.5009 2.2002 -0.26623 3.1371e+05 2024-05-17 14:52:46,149 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.350888 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:52:52,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175600 35120 99.993 -12964 10959 -23923 -23923 2.5002 2.2037 -0.26369 3.1389e+05 2024-05-17 14:53:25,798 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.358154 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:53:31,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175700 35140 99.486 -12910 10904 -23814 -23814 2.5002 2.2072 -0.26394 3.1408e+05 2024-05-17 14:54:05,809 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.335827 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:54:12,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175800 35160 99.383 -12805 10892 -23698 -23698 2.4986 2.2072 -0.26481 3.1425e+05 2024-05-17 14:54:47,008 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.359923 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:54:53,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 99.209 -12991 10873 -23864 -23864 2.4981 2.2093 -0.26369 3.1443e+05 2024-05-17 14:55:27,126 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.333686 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:55:32,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 99.969 -12760 10957 -23717 -23717 2.4982 2.2099 -0.26459 3.1463e+05 2024-05-17 14:56:06,945 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.359791 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:56:13,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176100 35220 102.37 -12625 11220 -23845 -23845 2.4978 2.214 -0.26561 3.1481e+05 2024-05-17 14:56:47,343 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.354138 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:56:52,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176200 35240 98.684 -13222 10816 -24038 -24038 2.4972 2.2163 -0.26501 3.1495e+05 2024-05-17 14:57:27,741 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.340862 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:57:33,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176300 35260 100.77 -12945 11045 -23990 -23990 2.4961 2.2189 -0.26474 3.151e+05 2024-05-17 14:58:07,956 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.329221 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:58:16,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176400 35280 100.28 -12778 10991 -23769 -23769 2.4965 2.2226 -0.26501 3.1529e+05 2024-05-17 14:58:49,438 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.327919 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:58:55,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176500 35300 99.609 -12929 10917 -23847 -23847 2.4952 2.2247 -0.26462 3.1546e+05 2024-05-17 14:59:31,312 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.380349 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 14:59:36,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 100.61 -12969 11027 -23996 -23996 2.4928 2.2254 -0.26502 3.1567e+05 2024-05-17 15:00:11,794 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.371415 Performance: 42.306 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:00:17,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176700 35340 99.788 -13028 10937 -23965 -23965 2.4941 2.2264 -0.26417 3.1585e+05 2024-05-17 15:00:51,501 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.328333 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:00:57,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176800 35360 100.24 -12859 10987 -23846 -23846 2.4939 2.2274 -0.26419 3.1605e+05 2024-05-17 15:01:32,017 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.335233 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:01:37,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176900 35380 100.29 -12982 10991 -23973 -23973 2.4923 2.2287 -0.2636 3.1618e+05 2024-05-17 15:02:11,940 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.349318 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:02:17,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177000 35400 98.451 -13139 10790 -23929 -23929 2.492 2.2313 -0.26291 3.1634e+05 2024-05-17 15:02:52,022 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.345898 Performance: 42.308 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:02:57,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177100 35420 98.9 -13154 10840 -23994 -23994 2.4925 2.233 -0.26203 3.1652e+05 2024-05-17 15:03:31,496 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.369312 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:03:37,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177200 35440 99.773 -12876 10935 -23812 -23812 2.4912 2.2351 -0.26146 3.1681e+05 2024-05-17 15:04:10,959 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.333222 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:04:16,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177300 35460 100.67 -13010 11033 -24043 -24043 2.4906 2.2374 -0.26241 3.1693e+05 2024-05-17 15:04:52,888 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.377546 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:04:58,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177400 35480 99.344 -13089 10888 -23977 -23977 2.4928 2.2407 -0.26211 3.171e+05 2024-05-17 15:05:34,715 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.388114 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:05:37,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177500 35500 98.966 -13072 10847 -23919 -23919 2.492 2.2413 -0.26238 3.173e+05 2024-05-17 15:06:12,805 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.349771 Performance: 42.310 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:06:17,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177600 35520 99.21 -12953 10874 -23826 -23826 2.4935 2.2417 -0.26222 3.1756e+05 2024-05-17 15:06:53,235 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.333721 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:06:57,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177700 35540 100.69 -13060 11036 -24096 -24096 2.494 2.2423 -0.26199 3.1774e+05 2024-05-17 15:07:32,331 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.335998 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:07:36,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177800 35560 99.397 -13366 10894 -24260 -24260 2.4933 2.2446 -0.26281 3.1793e+05 2024-05-17 15:08:11,663 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.331085 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:08:18,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177900 35580 99.354 -12998 10889 -23887 -23887 2.4941 2.246 -0.26285 3.1809e+05 2024-05-17 15:08:52,360 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.340531 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:08:58,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178000 35600 98.11 -13136 10753 -23889 -23889 2.4936 2.2475 -0.26261 3.1829e+05 2024-05-17 15:09:31,717 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.346868 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:09:37,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178100 35620 100.69 -12903 11036 -23939 -23939 2.494 2.2498 -0.26287 3.1843e+05 2024-05-17 15:10:11,649 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.327256 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:10:16,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178200 35640 99.38 -13000 10892 -23892 -23892 2.4931 2.2524 -0.2633 3.1863e+05 2024-05-17 15:10:52,048 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.331445 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:10:56,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178300 35660 97.542 -13141 10691 -23832 -23832 2.4935 2.2546 -0.26436 3.1883e+05 2024-05-17 15:11:34,292 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.345192 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:11:40,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178400 35680 99.815 -12769 10940 -23709 -23709 2.4942 2.2568 -0.26361 3.19e+05 2024-05-17 15:12:14,341 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.355712 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:12:20,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178500 35700 101.03 -12702 11073 -23776 -23776 2.4933 2.2595 -0.26278 3.1912e+05 2024-05-17 15:12:55,431 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.359810 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:13:01,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178600 35720 101.07 -12545 11078 -23623 -23623 2.4918 2.2615 -0.26268 3.1936e+05 2024-05-17 15:13:36,561 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.334884 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:13:44,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 99.863 -12694 10945 -23639 -23639 2.4905 2.2629 -0.26131 3.1954e+05 2024-05-17 15:14:20,723 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.354942 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:14:27,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178800 35760 100.78 -12749 11045 -23794 -23794 2.49 2.2646 -0.26181 3.1967e+05 2024-05-17 15:15:01,540 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.350679 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:15:06,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178900 35780 100.82 -12448 11050 -23498 -23498 2.4907 2.2669 -0.26152 3.1986e+05 2024-05-17 15:15:41,766 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.362611 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:15:47,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179000 35800 99.348 -12948 10889 -23837 -23837 2.4906 2.2682 -0.26207 3.1999e+05 2024-05-17 15:16:21,448 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.328257 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:16:31,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179100 35820 98.977 -12843 10848 -23691 -23691 2.4893 2.2688 -0.26344 3.2023e+05 2024-05-17 15:17:05,439 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.329953 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:17:13,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179200 35840 100.45 -12792 11010 -23802 -23802 2.4911 2.2709 -0.2647 3.2037e+05 2024-05-17 15:17:48,830 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.329698 Performance: 42.309 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:17:53,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179300 35860 100.09 -12568 10970 -23538 -23538 2.4922 2.2751 -0.26596 3.2058e+05 2024-05-17 15:18:28,798 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.360820 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:18:32,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179400 35880 99.518 -12742 10907 -23649 -23649 2.4932 2.2768 -0.26523 3.2076e+05 2024-05-17 15:19:07,102 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.381366 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:19:12,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 99.797 -12631 10938 -23569 -23569 2.4939 2.2802 -0.26607 3.2094e+05 2024-05-17 15:19:47,601 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.340100 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:19:54,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179600 35920 100.16 -12564 10977 -23541 -23541 2.4934 2.2813 -0.26718 3.2112e+05 2024-05-17 15:20:29,055 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.350731 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:20:34,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 99.78 -12624 10936 -23560 -23560 2.4933 2.2832 -0.26607 3.2131e+05 2024-05-17 15:21:08,465 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.347771 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:21:13,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179800 35960 100.02 -12577 10963 -23539 -23539 2.4932 2.2849 -0.26648 3.2143e+05 2024-05-17 15:21:47,830 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.338003 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:21:53,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 99.238 -12947 10877 -23823 -23823 2.4927 2.2851 -0.26722 3.2161e+05 2024-05-17 15:22:26,592 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.347784 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:22:31,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 100.46 -12617 11011 -23628 -23628 2.4931 2.288 -0.26784 3.2191e+05 2024-05-17 15:23:06,599 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.329916 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:23:12,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180100 36020 100.55 -12535 11021 -23555 -23555 2.4932 2.2903 -0.26923 3.2203e+05 2024-05-17 15:23:48,063 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.376141 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:23:53,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180200 36040 99.034 -12815 10854 -23670 -23670 2.4941 2.2921 -0.26992 3.2219e+05 2024-05-17 15:24:27,191 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.357147 Performance: 42.315 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:24:32,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180300 36060 99.513 -12723 10907 -23630 -23630 2.4946 2.2935 -0.26744 3.2236e+05 2024-05-17 15:25:07,224 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.336339 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:25:11,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 99.37 -12832 10891 -23723 -23723 2.4956 2.2972 -0.2675 3.2252e+05 2024-05-17 15:25:47,079 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.347713 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:25:52,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180500 36100 101.59 -12492 11134 -23627 -23627 2.4964 2.2979 -0.26862 3.2272e+05 2024-05-17 15:26:26,339 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.332288 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:26:44,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180600 36120 101.27 -12704 11099 -23803 -23803 2.4968 2.2998 -0.26692 3.2288e+05 2024-05-17 15:27:19,543 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.336081 Performance: 42.310 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 15:27:24,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180700 36140 100.1 -12848 10972 -23819 -23819 2.4966 2.3018 -0.26641 3.2307e+05 2024-05-17 15:27:59,087 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.361228 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:28:05,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 100.81 -12932 11049 -23981 -23981 2.4956 2.3045 -0.26523 3.2324e+05 2024-05-17 15:28:39,531 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.341070 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:28:45,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180900 36180 100.25 -13123 10987 -24110 -24110 2.4932 2.3069 -0.26561 3.2339e+05 2024-05-17 15:29:19,875 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.352772 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:29:25,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 99.143 -13091 10866 -23957 -23957 2.4945 2.3088 -0.26327 3.2358e+05 2024-05-17 15:29:58,988 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.328997 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:30:05,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181100 36220 99.176 -13025 10870 -23895 -23895 2.4933 2.3114 -0.26257 3.2375e+05 2024-05-17 15:30:39,484 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.339305 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:30:46,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181200 36240 98.345 -12808 10779 -23586 -23586 2.4909 2.3119 -0.26325 3.2401e+05 2024-05-17 15:31:21,038 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.346821 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:31:27,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181300 36260 98.616 -13119 10808 -23928 -23928 2.4905 2.3138 -0.26321 3.2412e+05 2024-05-17 15:32:01,552 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.332493 Performance: 42.312 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:32:07,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 99.701 -12739 10927 -23666 -23666 2.4914 2.3166 -0.26402 3.2437e+05 2024-05-17 15:32:41,745 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.355023 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:32:48,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181500 36300 99.167 -13109 10869 -23978 -23978 2.49 2.3189 -0.26413 3.2448e+05 2024-05-17 15:33:21,868 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.328397 Performance: 42.313 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:33:27,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181600 36320 99.771 -12896 10935 -23831 -23831 2.4915 2.3217 -0.26428 3.2468e+05 2024-05-17 15:34:01,273 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.353881 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:34:07,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181700 36340 100.5 -12907 11015 -23922 -23922 2.4904 2.3254 -0.26388 3.2482e+05 2024-05-17 15:34:41,162 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.342444 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:34:45,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181800 36360 98.757 -12881 10824 -23704 -23704 2.4899 2.3262 -0.26384 3.2511e+05 2024-05-17 15:35:22,079 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.382884 Performance: 42.314 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:35:27,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181900 36380 99.724 -12856 10930 -23786 -23786 2.4888 2.3292 -0.26333 3.2526e+05 2024-05-17 15:36:01,636 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.338586 Performance: 42.315 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:36:06,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 101 -12930 11069 -23999 -23999 2.4884 2.3308 -0.26245 3.2546e+05 2024-05-17 15:36:41,195 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.366635 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:36:45,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182100 36420 101.3 -12772 11103 -23875 -23875 2.4889 2.3302 -0.26224 3.2564e+05 2024-05-17 15:37:22,328 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.342534 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:37:27,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182200 36440 100.17 -12798 10979 -23777 -23777 2.4902 2.3325 -0.26116 3.2582e+05 2024-05-17 15:38:01,241 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.333181 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:38:06,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182300 36460 98.754 -12934 10824 -23758 -23758 2.4879 2.3346 -0.26131 3.26e+05 2024-05-17 15:38:42,071 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.367559 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:38:50,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182400 36480 99.925 -12968 10952 -23920 -23920 2.4865 2.3346 -0.26013 3.262e+05 2024-05-17 15:39:23,376 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.356108 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:39:28,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 100.58 -12840 11024 -23864 -23864 2.4865 2.3366 -0.26022 3.264e+05 2024-05-17 15:40:03,147 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.328974 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:40:08,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182600 36520 100.67 -12869 11033 -23902 -23902 2.4861 2.3367 -0.26032 3.2654e+05 2024-05-17 15:40:42,898 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.332834 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:40:47,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 101.81 -12602 11158 -23760 -23760 2.4872 2.3378 -0.26043 3.2672e+05 2024-05-17 15:41:23,152 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.353395 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:41:29,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182800 36560 101.57 -12524 11132 -23657 -23657 2.4878 2.3398 -0.26059 3.2692e+05 2024-05-17 15:42:03,027 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.336127 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:42:08,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182900 36580 98.282 -13188 10772 -23960 -23960 2.4882 2.3409 -0.26114 3.2706e+05 2024-05-17 15:42:43,508 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.345922 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:42:51,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 100.38 -12661 11001 -23662 -23662 2.4875 2.3424 -0.26152 3.2727e+05 2024-05-17 15:43:25,002 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.332235 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:43:31,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183100 36620 99.967 -12644 10956 -23600 -23600 2.4879 2.3435 -0.26221 3.2747e+05 2024-05-17 15:44:06,314 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.353927 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:44:12,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183200 36640 100.07 -12649 10968 -23618 -23618 2.4874 2.3467 -0.26142 3.2764e+05 2024-05-17 15:44:45,409 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.332153 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:44:50,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183300 36660 99.515 -12708 10907 -23615 -23615 2.4876 2.3484 -0.26121 3.2778e+05 2024-05-17 15:45:25,152 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.347901 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:45:29,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183400 36680 99.726 -12434 10930 -23364 -23364 2.4859 2.3492 -0.262 3.2795e+05 2024-05-17 15:46:04,042 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.348850 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:46:09,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 101.17 -12307 11089 -23396 -23396 2.486 2.3513 -0.26337 3.2814e+05 2024-05-17 15:46:43,434 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.339483 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:46:48,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183600 36720 101.37 -12244 11110 -23354 -23354 2.4845 2.3542 -0.26235 3.2834e+05 2024-05-17 15:47:23,422 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.328292 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:47:28,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183700 36740 99.413 -12886 10896 -23782 -23782 2.4845 2.3549 -0.262 3.2846e+05 2024-05-17 15:48:03,990 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.349663 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:48:11,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183800 36760 101.05 -12301 11076 -23377 -23377 2.4837 2.3581 -0.263 3.2869e+05 2024-05-17 15:48:47,190 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.361588 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:48:52,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183900 36780 99.485 -12488 10904 -23392 -23392 2.482 2.3605 -0.26257 3.2887e+05 2024-05-17 15:49:26,170 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.355356 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:49:31,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 99.045 -12667 10855 -23522 -23522 2.4799 2.3628 -0.26302 3.2902e+05 2024-05-17 15:50:06,339 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.355398 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:50:12,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184100 36820 100.78 -12558 11045 -23603 -23603 2.4784 2.3652 -0.2626 3.292e+05 2024-05-17 15:50:47,311 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.327784 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:50:52,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 100.06 -12586 10966 -23553 -23553 2.4767 2.3679 -0.2628 3.2938e+05 2024-05-17 15:51:27,102 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.373207 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:51:30,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184300 36860 101.5 -12480 11125 -23604 -23604 2.4752 2.3687 -0.26129 3.2954e+05 2024-05-17 15:52:06,684 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.376034 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:52:11,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184400 36880 99.993 -12646 10959 -23605 -23605 2.4745 2.3717 -0.25933 3.2969e+05 2024-05-17 15:52:45,747 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.348589 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:52:51,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 98.803 -12700 10829 -23529 -23529 2.4736 2.3735 -0.25933 3.2987e+05 2024-05-17 15:53:26,106 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.360066 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:53:30,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184600 36920 98.876 -12332 10837 -23169 -23169 2.4721 2.3753 -0.2582 3.3006e+05 2024-05-17 15:54:05,137 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.331839 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:54:09,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 101.26 -12240 11098 -23338 -23338 2.4713 2.3773 -0.25749 3.3023e+05 2024-05-17 15:54:45,454 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.349698 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:54:50,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184800 36960 100.55 -12362 11021 -23382 -23382 2.4731 2.3765 -0.25836 3.3037e+05 2024-05-17 15:55:24,378 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.336028 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 15:55:29,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184900 36980 100.83 -12607 11051 -23657 -23657 2.472 2.3776 -0.25986 3.3058e+05 2024-05-17 15:56:04,409 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.340208 Performance: 42.327 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 15:56:10,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185000 37000 98.693 -12870 10817 -23687 -23687 2.4711 2.3789 -0.25899 3.3075e+05 2024-05-17 15:56:44,077 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.351899 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 15:56:49,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185100 37020 99.967 -12660 10957 -23617 -23617 2.4692 2.3816 -0.25847 3.3097e+05 2024-05-17 15:57:24,068 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.353193 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 15:57:29,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185200 37040 98.269 -12744 10770 -23514 -23514 2.4685 2.3825 -0.25914 3.3112e+05 2024-05-17 15:58:05,177 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.334366 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 15:58:10,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185300 37060 100.41 -12685 11006 -23691 -23691 2.471 2.3838 -0.26114 3.3127e+05 2024-05-17 15:58:44,472 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.345613 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 15:58:49,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185400 37080 100.35 -12575 10998 -23573 -23573 2.4697 2.3856 -0.26226 3.3146e+05 2024-05-17 15:59:23,676 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.337489 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 15:59:28,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185500 37100 100.39 -12564 11003 -23567 -23567 2.4688 2.3867 -0.26295 3.3165e+05 2024-05-17 16:00:04,070 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.345732 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:00:08,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185600 37120 98.816 -12681 10830 -23512 -23512 2.4675 2.3891 -0.26217 3.318e+05 2024-05-17 16:00:44,439 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.339321 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:00:49,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185700 37140 100.42 -12441 11006 -23447 -23447 2.4662 2.3911 -0.26257 3.3199e+05 2024-05-17 16:01:23,609 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.331213 Performance: 42.332 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:01:28,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185800 37160 100.29 -12382 10992 -23373 -23373 2.467 2.3934 -0.26283 3.3219e+05 2024-05-17 16:02:03,669 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.335719 Performance: 42.332 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:02:09,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185900 37180 98.967 -12645 10847 -23492 -23492 2.4675 2.3978 -0.26247 3.3235e+05 2024-05-17 16:02:43,080 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.331841 Performance: 42.333 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:02:47,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 100.17 -12631 10979 -23609 -23609 2.4651 2.3985 -0.26309 3.3253e+05 2024-05-17 16:03:22,495 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.343363 Performance: 42.334 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:03:27,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 100.4 -12535 11004 -23539 -23539 2.4632 2.3977 -0.2621 3.3266e+05 2024-05-17 16:04:01,466 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.338977 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:04:06,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 99.278 -12737 10881 -23618 -23618 2.4626 2.4014 -0.26224 3.3285e+05 2024-05-17 16:04:41,258 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.327904 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:04:46,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186300 37260 99.36 -12804 10890 -23694 -23694 2.461 2.4041 -0.26293 3.3305e+05 2024-05-17 16:05:21,177 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.356844 Performance: 42.336 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:05:31,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 101.34 -12410 11107 -23517 -23517 2.4598 2.4066 -0.26304 3.3324e+05 2024-05-17 16:06:06,156 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.358327 Performance: 42.333 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:06:11,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 100.55 -12583 11021 -23604 -23604 2.4588 2.4088 -0.26327 3.3342e+05 2024-05-17 16:06:46,003 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.361830 Performance: 42.334 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:06:50,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 99.207 -12861 10873 -23734 -23734 2.4576 2.4111 -0.26392 3.3359e+05 2024-05-17 16:07:25,313 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.334016 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:07:30,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186700 37340 97.911 -13056 10731 -23787 -23787 2.4574 2.4142 -0.26405 3.338e+05 2024-05-17 16:08:06,349 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.326825 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:08:12,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186800 37360 99.819 -12546 10940 -23486 -23486 2.4558 2.4163 -0.26512 3.3402e+05 2024-05-17 16:08:49,068 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.344263 Performance: 42.334 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:08:54,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186900 37380 100.76 -12504 11044 -23548 -23548 2.4552 2.4184 -0.26637 3.3421e+05 2024-05-17 16:09:29,115 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.338832 Performance: 42.334 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:09:33,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 98.729 -12792 10821 -23613 -23613 2.4545 2.4218 -0.26634 3.344e+05 2024-05-17 16:10:08,600 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.351526 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:10:13,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 99.266 -12690 10880 -23570 -23570 2.4547 2.4237 -0.26824 3.3455e+05 2024-05-17 16:10:48,615 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.347341 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:10:54,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187200 37440 100.85 -12611 11053 -23664 -23664 2.4544 2.4253 -0.27055 3.3475e+05 2024-05-17 16:11:28,499 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.342353 Performance: 42.336 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:11:34,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187300 37460 99.145 -12717 10866 -23584 -23584 2.4534 2.4262 -0.2727 3.3485e+05 2024-05-17 16:12:10,628 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.326931 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:12:15,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187400 37480 98.339 -12627 10778 -23405 -23405 2.4528 2.4273 -0.27563 3.3501e+05 2024-05-17 16:12:49,526 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.328346 Performance: 42.336 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:12:58,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 99.179 -12532 10870 -23402 -23402 2.4531 2.4297 -0.27723 3.3519e+05 2024-05-17 16:13:32,676 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.372038 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:13:38,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187600 37520 100.07 -12641 10967 -23609 -23609 2.4535 2.4335 -0.27781 3.3535e+05 2024-05-17 16:14:12,737 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.329909 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:14:18,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187700 37540 99.177 -12624 10870 -23494 -23494 2.4526 2.4362 -0.27943 3.3549e+05 2024-05-17 16:14:53,629 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.351419 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:14:59,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 98.744 -12612 10822 -23434 -23434 2.4524 2.4375 -0.28085 3.3569e+05 2024-05-17 16:15:37,189 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.336941 Performance: 42.334 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:15:46,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 100.16 -12748 10977 -23725 -23725 2.4517 2.4388 -0.28346 3.3582e+05 2024-05-17 16:16:20,712 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.373657 Performance: 42.332 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:16:26,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 100.78 -12462 11046 -23508 -23508 2.4499 2.4406 -0.28538 3.3602e+05 2024-05-17 16:17:00,084 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.330991 Performance: 42.333 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:17:05,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188100 37620 98.169 -12841 10759 -23601 -23601 2.4478 2.4434 -0.28646 3.362e+05 2024-05-17 16:17:38,608 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.329214 Performance: 42.334 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:17:43,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188200 37640 99.584 -12651 10915 -23566 -23566 2.4469 2.4434 -0.28617 3.3637e+05 2024-05-17 16:18:17,040 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.348252 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:18:21,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 99.315 -12650 10885 -23535 -23535 2.4449 2.4448 -0.28558 3.3658e+05 2024-05-17 16:18:57,150 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.376217 Performance: 42.336 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:19:02,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188400 37680 100.94 -12661 11064 -23725 -23725 2.4447 2.4466 -0.28611 3.3675e+05 2024-05-17 16:19:36,536 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.354175 Performance: 42.337 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:19:42,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 99.946 -13058 10954 -24012 -24012 2.444 2.4481 -0.286 3.369e+05 2024-05-17 16:20:17,472 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.350834 Performance: 42.337 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:20:21,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188600 37720 101.17 -12557 11089 -23646 -23646 2.4427 2.4496 -0.28602 3.3713e+05 2024-05-17 16:20:57,302 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.347623 Performance: 42.337 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:21:05,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188700 37740 101.76 -12619 11153 -23772 -23772 2.4415 2.4498 -0.2847 3.3732e+05 2024-05-17 16:21:41,831 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.339208 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:21:48,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188800 37760 99.739 -12770 10932 -23702 -23702 2.4389 2.4499 -0.28474 3.3751e+05 2024-05-17 16:22:22,352 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.340422 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:22:28,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188900 37780 101.21 -12673 11092 -23766 -23766 2.4365 2.452 -0.284 3.3762e+05 2024-05-17 16:23:02,716 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.352271 Performance: 42.336 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:23:14,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189000 37800 100.53 -12779 11019 -23798 -23798 2.4351 2.4534 -0.28464 3.3784e+05 2024-05-17 16:23:49,299 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.333948 Performance: 42.332 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:23:58,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189100 37820 101.23 -12509 11095 -23604 -23604 2.4345 2.4554 -0.28495 3.38e+05 2024-05-17 16:24:31,764 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.345709 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:24:39,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189200 37840 101.1 -12624 11081 -23705 -23705 2.4322 2.4576 -0.28264 3.3817e+05 2024-05-17 16:25:13,723 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.338012 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:25:20,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189300 37860 100.28 -12872 10991 -23864 -23864 2.4316 2.4607 -0.28283 3.3834e+05 2024-05-17 16:25:54,397 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.354347 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:26:00,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189400 37880 99.693 -12636 10926 -23562 -23562 2.4315 2.4604 -0.28404 3.3856e+05 2024-05-17 16:26:33,598 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.332088 Performance: 42.332 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:26:38,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 99.283 -12886 10882 -23767 -23767 2.4318 2.4618 -0.28428 3.3874e+05 2024-05-17 16:27:14,239 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.334193 Performance: 42.332 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:27:27,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 101.08 -12883 11079 -23962 -23962 2.4305 2.4619 -0.28409 3.3891e+05 2024-05-17 16:28:02,038 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.374625 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:28:08,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 98.848 -12774 10834 -23607 -23607 2.4313 2.4627 -0.28405 3.391e+05 2024-05-17 16:28:45,054 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.373327 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:28:51,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189800 37960 98.835 -12989 10832 -23822 -23822 2.43 2.4641 -0.28429 3.3924e+05 2024-05-17 16:29:25,953 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.355868 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:29:35,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189900 37980 99.774 -12930 10935 -23865 -23865 2.4281 2.4652 -0.2844 3.3942e+05 2024-05-17 16:30:10,014 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.349676 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:30:28,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190000 38000 100.53 -12909 11018 -23927 -23927 2.4268 2.467 -0.28407 3.3961e+05 2024-05-17 16:31:01,407 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.331292 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:31:07,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 99.534 -12672 10909 -23581 -23581 2.427 2.4672 -0.28501 3.3983e+05 2024-05-17 16:31:43,493 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.330829 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:31:48,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190200 38040 99.498 -12764 10905 -23669 -23669 2.4267 2.4681 -0.28463 3.3995e+05 2024-05-17 16:32:22,323 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.337433 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:32:27,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190300 38060 98.96 -12862 10846 -23708 -23708 2.4259 2.4706 -0.28604 3.4016e+05 2024-05-17 16:33:01,749 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.337725 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:33:06,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190400 38080 99.555 -12642 10911 -23554 -23554 2.4251 2.4714 -0.28607 3.4033e+05 2024-05-17 16:33:40,969 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.332296 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:33:46,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 99.489 -12592 10904 -23496 -23496 2.422 2.4718 -0.28725 3.4053e+05 2024-05-17 16:34:21,578 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.344697 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:34:27,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190600 38120 99.594 -12730 10916 -23646 -23646 2.4206 2.4742 -0.28855 3.407e+05 2024-05-17 16:35:01,269 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.355389 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:35:06,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 101.14 -12849 11085 -23935 -23935 2.4206 2.4737 -0.29049 3.409e+05 2024-05-17 16:35:40,337 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.331243 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:35:45,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 98.874 -12827 10837 -23663 -23663 2.4198 2.4772 -0.29088 3.4109e+05 2024-05-17 16:36:20,312 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.354927 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:36:25,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190900 38180 101.83 -12455 11161 -23615 -23615 2.4185 2.4785 -0.29378 3.4122e+05 2024-05-17 16:37:00,187 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.352160 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:37:03,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 100.57 -12555 11022 -23578 -23578 2.4195 2.4805 -0.29541 3.4141e+05 2024-05-17 16:37:38,144 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.332020 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:37:43,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191100 38220 99.093 -12834 10861 -23695 -23695 2.4194 2.4818 -0.29739 3.4154e+05 2024-05-17 16:38:19,103 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.336167 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:38:24,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191200 38240 101.19 -12603 11091 -23694 -23694 2.4177 2.4842 -0.29899 3.4174e+05 2024-05-17 16:38:57,119 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.349355 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:39:02,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191300 38260 99.204 -12840 10873 -23713 -23713 2.4174 2.4856 -0.29942 3.419e+05 2024-05-17 16:39:36,981 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.362270 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:39:42,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191400 38280 99.718 -12665 10929 -23594 -23594 2.417 2.4871 -0.29885 3.4208e+05 2024-05-17 16:40:16,400 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.334268 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:40:21,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191500 38300 99.682 -12723 10925 -23648 -23648 2.4172 2.4917 -0.30028 3.4224e+05 2024-05-17 16:40:54,754 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.336273 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:41:00,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191600 38320 101.17 -12625 11088 -23713 -23713 2.4158 2.4944 -0.30082 3.4242e+05 2024-05-17 16:41:36,925 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.376676 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:41:42,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191700 38340 99.514 -12531 10907 -23438 -23438 2.4141 2.4959 -0.29995 3.4262e+05 2024-05-17 16:42:15,853 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.331859 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:42:21,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191800 38360 99.422 -12860 10897 -23757 -23757 2.4124 2.4979 -0.29994 3.4275e+05 2024-05-17 16:42:54,612 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.335659 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:43:01,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191900 38380 100.38 -12642 11001 -23643 -23643 2.4119 2.5007 -0.30029 3.4291e+05 2024-05-17 16:43:36,258 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.330718 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:43:47,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 100.2 -12508 10982 -23490 -23490 2.4096 2.5034 -0.30091 3.4311e+05 2024-05-17 16:44:24,655 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.376655 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:44:31,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192100 38420 98.675 -12628 10815 -23443 -23443 2.4101 2.5039 -0.3006 3.4324e+05 2024-05-17 16:45:07,913 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.350736 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:45:13,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192200 38440 99.662 -12583 10923 -23506 -23506 2.41 2.506 -0.29937 3.4344e+05 2024-05-17 16:45:47,816 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.360208 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:45:53,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192300 38460 98.606 -12841 10807 -23648 -23648 2.4096 2.5082 -0.29735 3.436e+05 2024-05-17 16:46:28,534 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.350616 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:46:33,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192400 38480 100.36 -12840 11000 -23840 -23840 2.4106 2.5086 -0.29895 3.4375e+05 2024-05-17 16:47:07,971 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.335636 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:47:13,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 99.046 -12589 10856 -23444 -23444 2.4105 2.5123 -0.30066 3.4398e+05 2024-05-17 16:47:47,592 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.340877 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 16:47:52,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192600 38520 100.59 -12348 11025 -23373 -23373 2.4107 2.5158 -0.30017 3.4418e+05 2024-05-17 16:48:25,953 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.329922 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:48:31,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192700 38540 98.597 -12816 10806 -23622 -23622 2.4097 2.5184 -0.3004 3.4434e+05 2024-05-17 16:49:04,618 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.332294 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:49:10,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192800 38560 99.392 -12727 10894 -23620 -23620 2.4082 2.5188 -0.30066 3.4449e+05 2024-05-17 16:49:44,622 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.353941 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:49:50,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 98.84 -12783 10833 -23616 -23616 2.4078 2.5205 -0.30031 3.4465e+05 2024-05-17 16:50:23,722 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.334277 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:50:28,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193000 38600 99.705 -12859 10928 -23786 -23786 2.4075 2.522 -0.29885 3.448e+05 2024-05-17 16:51:03,784 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.328395 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:51:08,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193100 38620 100.87 -12596 11055 -23652 -23652 2.407 2.522 -0.29786 3.4496e+05 2024-05-17 16:51:42,251 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.332268 Performance: 42.333 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:51:47,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193200 38640 99.15 -12827 10867 -23694 -23694 2.406 2.5233 -0.29798 3.4512e+05 2024-05-17 16:52:20,867 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.336663 Performance: 42.334 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:52:26,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193300 38660 99.78 -12665 10936 -23601 -23601 2.4052 2.5263 -0.29623 3.4531e+05 2024-05-17 16:53:01,102 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.331806 Performance: 42.334 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:53:06,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 100.74 -12704 11041 -23746 -23746 2.4063 2.5267 -0.29612 3.4547e+05 2024-05-17 16:53:39,737 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.332222 Performance: 42.335 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:53:46,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193500 38700 99.988 -12676 10959 -23635 -23635 2.4054 2.5287 -0.29705 3.4567e+05 2024-05-17 16:54:19,570 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.359682 Performance: 42.336 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:54:29,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193600 38720 99.184 -12612 10871 -23483 -23483 2.4041 2.531 -0.29695 3.4582e+05 2024-05-17 16:55:10,672 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.329136 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:55:18,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193700 38740 100.22 -12509 10984 -23493 -23493 2.4046 2.5322 -0.2961 3.4603e+05 2024-05-17 16:55:52,339 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.341287 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:56:01,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 100.2 -12676 10982 -23658 -23658 2.4046 2.535 -0.29579 3.4615e+05 2024-05-17 16:56:35,643 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.352977 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:56:43,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193900 38780 99.618 -12532 10918 -23450 -23450 2.4045 2.5373 -0.29531 3.4636e+05 2024-05-17 16:57:16,788 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.340042 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:57:22,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194000 38800 99.96 -12512 10956 -23468 -23468 2.4053 2.5382 -0.29509 3.4654e+05 2024-05-17 16:57:57,466 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.329207 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:58:03,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194100 38820 98.722 -12817 10820 -23637 -23637 2.405 2.5409 -0.29516 3.4667e+05 2024-05-17 16:58:38,544 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.335680 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:58:44,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 99.396 -12403 10894 -23297 -23297 2.4045 2.5432 -0.29552 3.4686e+05 2024-05-17 16:59:18,844 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.373737 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 16:59:25,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194300 38860 101.62 -12244 11137 -23382 -23382 2.4054 2.5442 -0.2948 3.4704e+05 2024-05-17 16:59:59,793 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.348551 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:00:05,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194400 38880 100.73 -12363 11040 -23403 -23403 2.406 2.5467 -0.29354 3.4722e+05 2024-05-17 17:00:39,546 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.333624 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:00:44,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194500 38900 100.37 -12651 11001 -23651 -23651 2.404 2.5468 -0.2935 3.474e+05 2024-05-17 17:01:20,061 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.332056 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:01:24,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194600 38920 100.97 -12409 11066 -23475 -23475 2.4043 2.5476 -0.29324 3.4759e+05 2024-05-17 17:02:03,209 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.385556 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:02:08,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 100.74 -12835 11041 -23876 -23876 2.4049 2.5482 -0.29417 3.4771e+05 2024-05-17 17:02:41,679 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.334441 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:02:50,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194800 38960 99.785 -12883 10937 -23820 -23820 2.4041 2.5499 -0.29402 3.4789e+05 2024-05-17 17:03:26,596 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.353047 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:03:38,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194900 38980 99.657 -12831 10923 -23753 -23753 2.4033 2.5525 -0.29451 3.4807e+05 2024-05-17 17:04:12,711 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.352198 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:04:17,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195000 39000 99.56 -12830 10912 -23742 -23742 2.4005 2.5534 -0.29597 3.4821e+05 2024-05-17 17:04:52,037 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.359373 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:04:57,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195100 39020 100.81 -12688 11049 -23737 -23737 2.3987 2.5548 -0.29522 3.4841e+05 2024-05-17 17:05:32,433 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.342989 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:05:41,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195200 39040 99.302 -13051 10884 -23934 -23934 2.3987 2.5572 -0.29459 3.4857e+05 2024-05-17 17:06:18,220 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.386473 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:06:23,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195300 39060 99.855 -12721 10944 -23666 -23666 2.3988 2.558 -0.295 3.4881e+05 2024-05-17 17:07:00,548 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.378224 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:07:06,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195400 39080 99.023 -12743 10853 -23596 -23596 2.3984 2.5597 -0.296 3.4899e+05 2024-05-17 17:07:40,677 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.352446 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:07:44,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 99.781 -12809 10936 -23745 -23745 2.3979 2.5619 -0.29685 3.4915e+05 2024-05-17 17:08:20,546 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.351321 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:08:25,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195600 39120 100.7 -12714 11037 -23751 -23751 2.3979 2.5661 -0.29788 3.4935e+05 2024-05-17 17:09:00,107 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.338627 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:09:07,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195700 39140 99.304 -12790 10884 -23674 -23674 2.397 2.5688 -0.29741 3.495e+05 2024-05-17 17:09:43,036 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.375407 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:09:49,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195800 39160 100.32 -12836 10995 -23831 -23831 2.3975 2.5708 -0.29814 3.4965e+05 2024-05-17 17:10:23,788 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.367114 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:10:29,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195900 39180 100.57 -12903 11022 -23925 -23925 2.3968 2.574 -0.29829 3.4983e+05 2024-05-17 17:11:04,180 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.334305 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:11:09,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 100.33 -12613 10996 -23609 -23609 2.3965 2.5739 -0.29732 3.5003e+05 2024-05-17 17:11:44,202 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.332509 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:11:49,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196100 39220 99.107 -12851 10862 -23714 -23714 2.3937 2.5737 -0.29916 3.5019e+05 2024-05-17 17:12:23,583 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.357089 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:12:29,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196200 39240 100.68 -12484 11035 -23519 -23519 2.3927 2.5758 -0.30108 3.5043e+05 2024-05-17 17:13:02,867 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.329235 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:13:08,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196300 39260 100.47 -12681 11011 -23692 -23692 2.3917 2.5776 -0.30139 3.5054e+05 2024-05-17 17:13:43,701 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.328236 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:13:48,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 99.65 -12776 10922 -23698 -23698 2.3907 2.5804 -0.30377 3.5077e+05 2024-05-17 17:14:21,920 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.335661 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:14:26,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 99.901 -12782 10949 -23732 -23732 2.3882 2.5826 -0.30417 3.5093e+05 2024-05-17 17:15:02,747 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.329853 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:15:13,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196600 39320 100.47 -12566 11012 -23578 -23578 2.3868 2.5829 -0.30362 3.5115e+05 2024-05-17 17:15:47,364 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.353549 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:15:52,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196700 39340 99.464 -12943 10901 -23844 -23844 2.3844 2.5833 -0.30209 3.5127e+05 2024-05-17 17:16:26,193 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.338389 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:16:30,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 100.96 -12780 11065 -23846 -23846 2.3845 2.5847 -0.30346 3.5145e+05 2024-05-17 17:17:05,456 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.333990 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:17:10,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196900 39380 98.705 -12891 10818 -23710 -23710 2.3839 2.5868 -0.30508 3.5157e+05 2024-05-17 17:17:45,618 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.356284 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:17:53,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197000 39400 99.35 -12870 10889 -23759 -23759 2.3821 2.5899 -0.3052 3.5171e+05 2024-05-17 17:18:27,541 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.340798 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:18:37,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197100 39420 100.32 -12623 10995 -23618 -23618 2.381 2.5908 -0.30634 3.5193e+05 2024-05-17 17:19:11,338 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.377301 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:19:14,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197200 39440 99.232 -12841 10876 -23717 -23717 2.3803 2.5935 -0.30752 3.5213e+05 2024-05-17 17:19:50,934 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.331983 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:19:56,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197300 39460 99.58 -12714 10914 -23628 -23628 2.3803 2.5965 -0.30895 3.5229e+05 2024-05-17 17:20:31,604 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.359126 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:20:37,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197400 39480 101.31 -12421 11104 -23525 -23525 2.3804 2.597 -0.30872 3.5244e+05 2024-05-17 17:21:10,036 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.328319 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:21:16,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197500 39500 98.332 -12844 10777 -23621 -23621 2.3814 2.597 -0.31156 3.526e+05 2024-05-17 17:21:49,542 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.332218 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:21:54,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197600 39520 100.3 -12636 10993 -23629 -23629 2.3805 2.5965 -0.31197 3.5276e+05 2024-05-17 17:22:29,236 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.331348 Performance: 42.327 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:22:35,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197700 39540 100.1 -12658 10972 -23630 -23630 2.3828 2.5978 -0.31246 3.5294e+05 2024-05-17 17:23:10,681 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.326901 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:23:15,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197800 39560 99.473 -12554 10902 -23457 -23457 2.3823 2.5996 -0.31107 3.5312e+05 2024-05-17 17:23:50,252 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.349886 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:23:55,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197900 39580 99.751 -12950 10933 -23883 -23883 2.3813 2.6003 -0.31157 3.5329e+05 2024-05-17 17:24:29,776 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.344081 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:24:35,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 101.4 -12577 11113 -23690 -23690 2.3821 2.6031 -0.31228 3.5348e+05 2024-05-17 17:25:09,652 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.333685 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:25:14,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198100 39620 99.657 -12768 10923 -23690 -23690 2.3816 2.6053 -0.31181 3.5363e+05 2024-05-17 17:25:51,440 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.327966 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:26:03,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198200 39640 100.08 -12759 10969 -23728 -23728 2.3831 2.6072 -0.31141 3.5384e+05 2024-05-17 17:26:38,660 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.355940 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:26:43,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 99.126 -12817 10864 -23681 -23681 2.3839 2.609 -0.31209 3.54e+05 2024-05-17 17:27:19,262 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.360485 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:27:24,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198400 39680 101.12 -12751 11083 -23834 -23834 2.3828 2.6114 -0.31228 3.5419e+05 2024-05-17 17:27:59,232 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.365641 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:28:02,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198500 39700 100.08 -12712 10969 -23681 -23681 2.3834 2.6125 -0.31225 3.5436e+05 2024-05-17 17:28:37,884 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.358795 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:28:42,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198600 39720 100.44 -12553 11008 -23561 -23561 2.3844 2.6147 -0.31162 3.5454e+05 2024-05-17 17:29:19,196 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.337649 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:29:24,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198700 39740 100.24 -12528 10987 -23515 -23515 2.3829 2.6184 -0.31045 3.5466e+05 2024-05-17 17:29:57,421 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.335744 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:30:02,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198800 39760 99.685 -12739 10926 -23665 -23665 2.3805 2.6201 -0.31152 3.548e+05 2024-05-17 17:30:37,336 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.353812 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:30:43,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198900 39780 100.58 -12681 11024 -23705 -23705 2.3786 2.6215 -0.31124 3.5496e+05 2024-05-17 17:31:18,180 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.387554 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:31:23,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 98.955 -12889 10846 -23735 -23735 2.3765 2.6234 -0.31078 3.5513e+05 2024-05-17 17:31:56,617 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.336470 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:32:00,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199100 39820 100.03 -12733 10963 -23696 -23696 2.3765 2.6248 -0.31042 3.553e+05 2024-05-17 17:32:34,797 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.333343 Performance: 42.331 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:32:40,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199200 39840 98.557 -13079 10802 -23881 -23881 2.3766 2.6268 -0.31103 3.5544e+05 2024-05-17 17:33:13,476 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.350396 Performance: 42.332 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:33:33,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199300 39860 100.61 -12669 11027 -23696 -23696 2.3757 2.6291 -0.31137 3.5564e+05 2024-05-17 17:34:07,388 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.355588 Performance: 42.325 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:34:13,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 100.92 -12372 11061 -23433 -23433 2.3737 2.6306 -0.31213 3.5587e+05 2024-05-17 17:34:47,293 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.346390 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:34:53,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 99.772 -12613 10935 -23548 -23548 2.3744 2.6331 -0.31149 3.5601e+05 2024-05-17 17:35:28,164 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.336335 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:35:32,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199600 39920 99.454 -12810 10900 -23710 -23710 2.3743 2.6359 -0.31107 3.5618e+05 2024-05-17 17:36:06,993 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.340235 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:36:12,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199700 39940 100.66 -12694 11032 -23726 -23726 2.3718 2.6373 -0.31024 3.5637e+05 2024-05-17 17:36:47,750 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.371033 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:36:53,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199800 39960 98.781 -12711 10826 -23538 -23538 2.3691 2.6399 -0.31183 3.5656e+05 2024-05-17 17:37:28,075 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.370966 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:37:36,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 101.41 -12541 11115 -23656 -23656 2.3676 2.6412 -0.31249 3.5674e+05 2024-05-17 17:38:10,226 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.328722 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:38:17,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 101.21 -12519 11093 -23612 -23612 2.3644 2.6443 -0.31481 3.5694e+05 2024-05-17 17:38:50,230 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.332303 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:38:55,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 99.94 -12475 10954 -23429 -23429 2.3631 2.6445 -0.31341 3.5714e+05 2024-05-17 17:39:32,871 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.336966 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:39:37,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200200 40040 102.66 -12654 11251 -23905 -23905 2.3609 2.6466 -0.31286 3.5723e+05 2024-05-17 17:40:11,587 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.352838 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:40:15,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200300 40060 101.66 -12513 11142 -23655 -23655 2.3597 2.6481 -0.3129 3.575e+05 2024-05-17 17:40:50,890 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.338127 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:40:55,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200400 40080 101.53 -12356 11128 -23483 -23483 2.3601 2.6497 -0.31288 3.577e+05 2024-05-17 17:41:29,903 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.347884 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:41:35,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 98.357 -12825 10780 -23605 -23605 2.3585 2.6515 -0.3125 3.579e+05 2024-05-17 17:42:09,314 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.373472 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:42:15,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200600 40120 100.37 -12489 11001 -23490 -23490 2.3564 2.6531 -0.31427 3.5811e+05 2024-05-17 17:42:49,429 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.335879 Performance: 42.330 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:42:56,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200700 40140 102.01 -12398 11180 -23578 -23578 2.3559 2.656 -0.31434 3.5826e+05 2024-05-17 17:43:33,270 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.342758 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:43:38,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200800 40160 100.81 -12747 11048 -23796 -23796 2.3544 2.6581 -0.31507 3.584e+05 2024-05-17 17:44:13,428 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.332996 Performance: 42.329 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:44:20,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200900 40180 99.806 -12535 10939 -23474 -23474 2.3541 2.6584 -0.318 3.5856e+05 2024-05-17 17:44:54,644 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.373073 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:45:00,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201000 40200 100.06 -12675 10967 -23642 -23642 2.3536 2.6605 -0.31736 3.5873e+05 2024-05-17 17:45:36,186 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.331981 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:45:42,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201100 40220 99.722 -12847 10930 -23777 -23777 2.3532 2.6624 -0.3192 3.5891e+05 2024-05-17 17:46:16,686 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.328088 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:46:25,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 99.926 -12579 10952 -23531 -23531 2.3509 2.6639 -0.31832 3.591e+05 2024-05-17 17:46:58,459 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.335238 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:47:04,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201300 40260 99.8 -12548 10938 -23486 -23486 2.3506 2.6647 -0.31983 3.5925e+05 2024-05-17 17:47:39,855 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.330076 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:47:44,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 100.51 -12508 11016 -23525 -23525 2.3504 2.667 -0.32086 3.5941e+05 2024-05-17 17:48:19,816 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.348857 Performance: 42.328 ns/day 0.567 hours/ns 2.450 steps/s 2024-05-17 17:48:28,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 99.166 -12555 10869 -23423 -23423 2.3494 2.6669 -0.32021 3.596e+05 2024-05-17 17:49:02,785 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.357931 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:49:08,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201600 40320 99.879 -12536 10947 -23483 -23483 2.3498 2.6685 -0.32105 3.5974e+05 2024-05-17 17:49:42,908 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.334064 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:49:49,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201700 40340 100.71 -12361 11038 -23399 -23399 2.3513 2.6703 -0.32095 3.5996e+05 2024-05-17 17:50:25,568 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.338264 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:50:31,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 99.151 -12652 10867 -23519 -23519 2.3511 2.6718 -0.32048 3.6011e+05 2024-05-17 17:51:05,729 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.342516 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:51:11,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201900 40380 100.44 -12493 11008 -23502 -23502 2.3516 2.674 -0.32051 3.6032e+05 2024-05-17 17:51:47,333 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.357266 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:51:53,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202000 40400 99.293 -12500 10883 -23382 -23382 2.3517 2.6755 -0.32089 3.6049e+05 2024-05-17 17:52:28,017 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.360920 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:52:34,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202100 40420 100.22 -12555 10985 -23539 -23539 2.3519 2.678 -0.32196 3.6063e+05 2024-05-17 17:53:08,883 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.344093 Performance: 42.326 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:53:14,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 100.42 -12778 11007 -23785 -23785 2.3511 2.6788 -0.32168 3.6077e+05 2024-05-17 17:53:48,817 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.380992 Performance: 42.327 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:53:59,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202300 40460 100.37 -12646 11001 -23647 -23647 2.3514 2.6814 -0.32223 3.6098e+05 2024-05-17 17:54:34,359 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.374414 Performance: 42.324 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:54:45,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202400 40480 100.57 -12700 11022 -23723 -23723 2.3514 2.6824 -0.32177 3.611e+05 2024-05-17 17:55:20,822 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.328056 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:55:26,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202500 40500 98.616 -12816 10808 -23624 -23624 2.3534 2.6846 -0.32282 3.6133e+05 2024-05-17 17:56:00,576 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.378000 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:56:06,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202600 40520 100.03 -12816 10963 -23780 -23780 2.3537 2.6872 -0.32207 3.6143e+05 2024-05-17 17:56:40,776 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.328108 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:56:46,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202700 40540 100.83 -12654 11051 -23705 -23705 2.354 2.6902 -0.32314 3.6164e+05 2024-05-17 17:57:21,699 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.327681 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:57:27,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202800 40560 101.16 -12472 11087 -23559 -23559 2.3548 2.6894 -0.32376 3.6179e+05 2024-05-17 17:58:03,606 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.369995 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:58:09,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 101.23 -12481 11095 -23576 -23576 2.3548 2.6915 -0.32402 3.6204e+05 2024-05-17 17:58:44,503 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.371780 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:58:51,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203000 40600 100.51 -12622 11016 -23638 -23638 2.354 2.6932 -0.32489 3.6223e+05 2024-05-17 17:59:26,982 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.346975 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 17:59:32,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203100 40620 99.295 -12558 10883 -23441 -23441 2.352 2.6949 -0.32585 3.6238e+05 2024-05-17 18:00:07,318 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.343832 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:00:14,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203200 40640 100.88 -12478 11057 -23535 -23535 2.3518 2.6944 -0.32566 3.6251e+05 2024-05-17 18:00:47,882 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.333602 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:00:52,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203300 40660 99.652 -12763 10922 -23685 -23685 2.351 2.6938 -0.32557 3.6271e+05 2024-05-17 18:01:28,013 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.357559 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:01:33,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203400 40680 98.87 -12551 10836 -23387 -23387 2.35 2.695 -0.32463 3.6288e+05 2024-05-17 18:02:07,311 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.340704 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:02:13,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203500 40700 99.772 -12483 10935 -23418 -23418 2.3497 2.6948 -0.32413 3.6306e+05 2024-05-17 18:02:47,561 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.332545 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:02:52,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203600 40720 101.06 -12469 11077 -23545 -23545 2.349 2.6946 -0.32531 3.6323e+05 2024-05-17 18:03:29,831 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.331985 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:03:33,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 99.369 -12552 10891 -23443 -23443 2.35 2.6977 -0.32478 3.6342e+05 2024-05-17 18:04:10,189 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.328855 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:04:16,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 101.6 -12424 11135 -23559 -23559 2.3498 2.6966 -0.32585 3.6362e+05 2024-05-17 18:04:51,379 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.333746 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:04:57,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203900 40780 99.683 -12922 10925 -23848 -23848 2.3511 2.6974 -0.32547 3.6373e+05 2024-05-17 18:05:33,185 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.373901 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:05:39,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204000 40800 100.31 -12761 10995 -23755 -23755 2.3503 2.6977 -0.32531 3.6394e+05 2024-05-17 18:06:13,404 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.352545 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:06:23,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204100 40820 100.84 -12617 11052 -23670 -23670 2.3492 2.7005 -0.32623 3.641e+05 2024-05-17 18:06:57,986 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.347465 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:07:03,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204200 40840 102.92 -12434 11281 -23715 -23715 2.3495 2.7007 -0.32691 3.6429e+05 2024-05-17 18:07:36,781 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.339649 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:07:42,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204300 40860 100.14 -12750 10975 -23725 -23725 2.3508 2.7009 -0.32723 3.6442e+05 2024-05-17 18:08:16,681 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.349103 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:08:21,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204400 40880 100.06 -12614 10966 -23580 -23580 2.3502 2.7014 -0.32869 3.6457e+05 2024-05-17 18:08:56,217 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.361058 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:09:03,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 99.327 -12834 10886 -23721 -23721 2.3493 2.7016 -0.32973 3.6475e+05 2024-05-17 18:09:37,735 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.331535 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:09:43,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204600 40920 100.47 -12709 11012 -23721 -23721 2.349 2.701 -0.33042 3.6493e+05 2024-05-17 18:10:18,392 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.373192 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:10:25,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204700 40940 99.621 -12968 10919 -23886 -23886 2.3473 2.6994 -0.33105 3.6512e+05 2024-05-17 18:11:00,211 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.342948 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:11:05,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 99.759 -12871 10934 -23805 -23805 2.3482 2.6982 -0.33369 3.6527e+05 2024-05-17 18:11:40,669 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.345794 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:11:46,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204900 40980 100.41 -12647 11005 -23652 -23652 2.3488 2.6979 -0.33429 3.6549e+05 2024-05-17 18:12:19,933 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.332377 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:12:25,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 99.754 -12732 10933 -23665 -23665 2.3489 2.6973 -0.33436 3.6569e+05 2024-05-17 18:12:59,993 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.341059 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:13:05,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205100 41020 101.69 -12696 11145 -23841 -23841 2.3508 2.6978 -0.33451 3.6587e+05 2024-05-17 18:13:39,106 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.340055 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:13:47,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205200 41040 100.78 -13025 11046 -24071 -24071 2.3518 2.6985 -0.33476 3.66e+05 2024-05-17 18:14:23,159 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.331437 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:14:30,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 99.552 -12850 10911 -23761 -23761 2.3521 2.6987 -0.33482 3.6619e+05 2024-05-17 18:15:05,045 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.352144 Performance: 42.321 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:15:10,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205400 41080 100.05 -12789 10966 -23755 -23755 2.3511 2.6989 -0.33568 3.6636e+05 2024-05-17 18:15:44,200 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.328769 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:15:49,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205500 41100 99.903 -12933 10949 -23883 -23883 2.3503 2.6987 -0.33796 3.6656e+05 2024-05-17 18:16:24,397 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.331961 Performance: 42.322 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:16:29,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 98.051 -13112 10747 -23858 -23858 2.3508 2.6976 -0.33813 3.6673e+05 2024-05-17 18:17:03,519 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.361125 Performance: 42.323 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:17:15,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205700 41140 100.3 -12485 10993 -23478 -23478 2.3511 2.6984 -0.33804 3.6693e+05 2024-05-17 18:17:59,306 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.330269 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:18:05,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205800 41160 100.46 -12693 11010 -23703 -23703 2.3519 2.7 -0.33947 3.6709e+05 2024-05-17 18:18:39,615 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.361334 Performance: 42.316 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:18:45,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205900 41180 99.841 -12742 10943 -23685 -23685 2.3527 2.7006 -0.34059 3.6729e+05 2024-05-17 18:19:18,941 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.329484 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:19:23,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 99.746 -12887 10932 -23819 -23819 2.3535 2.6989 -0.34029 3.6748e+05 2024-05-17 18:19:59,571 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.361057 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:20:06,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206100 41220 101.32 -12716 11104 -23821 -23821 2.3555 2.6991 -0.34074 3.6763e+05 2024-05-17 18:20:39,081 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.328888 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:20:45,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206200 41240 97.977 -12867 10738 -23605 -23605 2.3561 2.7002 -0.33948 3.6779e+05 2024-05-17 18:21:18,503 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.352982 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:21:25,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206300 41260 98.755 -12903 10824 -23727 -23727 2.3579 2.7016 -0.33952 3.6799e+05 2024-05-17 18:21:59,650 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.334139 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:22:08,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206400 41280 99.071 -12887 10858 -23746 -23746 2.3584 2.7045 -0.33878 3.6817e+05 2024-05-17 18:22:42,987 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.360757 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:22:49,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 99.613 -12825 10918 -23743 -23743 2.3611 2.7043 -0.3376 3.6831e+05 2024-05-17 18:23:23,497 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.353046 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:23:29,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206600 41320 99.514 -12976 10907 -23883 -23883 2.3625 2.7053 -0.33697 3.6848e+05 2024-05-17 18:24:03,761 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.349383 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:24:09,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206700 41340 101.05 -12852 11075 -23927 -23927 2.3626 2.7066 -0.33823 3.6869e+05 2024-05-17 18:24:45,099 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.332188 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:24:49,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206800 41360 99.032 -12974 10854 -23828 -23828 2.3634 2.7085 -0.33613 3.6889e+05 2024-05-17 18:25:22,983 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.332135 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:25:29,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206900 41380 100.17 -12941 10979 -23920 -23920 2.3643 2.7101 -0.33537 3.6906e+05 2024-05-17 18:26:04,563 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.380717 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:26:10,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 100.19 -12789 10981 -23769 -23769 2.3644 2.7119 -0.33547 3.6928e+05 2024-05-17 18:26:44,504 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.350290 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:26:50,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 100.1 -12957 10971 -23928 -23928 2.3659 2.7147 -0.3364 3.6945e+05 2024-05-17 18:27:25,217 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.332634 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:27:31,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207200 41440 99.58 -12814 10914 -23728 -23728 2.3685 2.7179 -0.3375 3.6966e+05 2024-05-17 18:28:05,784 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.361325 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:28:11,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207300 41460 101.34 -12622 11107 -23729 -23729 2.3694 2.7195 -0.33669 3.6981e+05 2024-05-17 18:28:45,574 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.346235 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:28:51,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207400 41480 99.372 -12933 10891 -23825 -23825 2.3717 2.7211 -0.33509 3.7e+05 2024-05-17 18:29:26,586 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.384909 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:29:32,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207500 41500 101.21 -12755 11093 -23848 -23848 2.3741 2.7229 -0.33518 3.7015e+05 2024-05-17 18:30:06,401 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.338862 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:30:14,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207600 41520 100.17 -12805 10978 -23783 -23783 2.3759 2.7255 -0.33575 3.7036e+05 2024-05-17 18:30:47,925 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.348102 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:30:54,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207700 41540 99.548 -12860 10911 -23771 -23771 2.3763 2.7269 -0.33452 3.7054e+05 2024-05-17 18:31:30,297 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.344713 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:31:37,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207800 41560 100.04 -12707 10964 -23671 -23671 2.3782 2.7292 -0.33416 3.7067e+05 2024-05-17 18:32:10,793 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.328444 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:32:16,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 99.11 -12779 10863 -23641 -23641 2.3793 2.7316 -0.33441 3.7081e+05 2024-05-17 18:32:50,234 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.327396 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:32:55,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 99.436 -13038 10898 -23936 -23936 2.3796 2.7338 -0.33303 3.7098e+05 2024-05-17 18:33:30,700 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.342794 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:33:35,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208100 41620 100.65 -12815 11032 -23847 -23847 2.3803 2.735 -0.3327 3.7117e+05 2024-05-17 18:34:11,700 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.355748 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:34:17,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 101.15 -12663 11086 -23749 -23749 2.3813 2.7372 -0.33259 3.7138e+05 2024-05-17 18:34:51,724 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.332757 Performance: 42.320 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:34:56,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208300 41660 99.805 -12773 10939 -23712 -23712 2.3839 2.7386 -0.33257 3.7155e+05 2024-05-17 18:35:35,211 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.381225 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:35:41,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208400 41680 101.24 -12741 11097 -23838 -23838 2.3844 2.7416 -0.33497 3.7179e+05 2024-05-17 18:36:16,796 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.356156 Performance: 42.318 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:36:22,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 100.32 -12553 10996 -23549 -23549 2.3865 2.7478 -0.3353 3.7199e+05 2024-05-17 18:36:56,994 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.357784 Performance: 42.319 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:37:02,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208600 41720 100.13 -12610 10974 -23584 -23584 2.3872 2.7509 -0.33608 3.7214e+05 2024-05-17 18:37:41,608 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.378388 Performance: 42.317 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:37:59,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 100.36 -12794 11000 -23794 -23794 2.3898 2.7538 -0.33604 3.7232e+05 2024-05-17 18:38:33,886 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.342929 Performance: 42.311 ns/day 0.567 hours/ns 2.449 steps/s 2024-05-17 18:38:49,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208800 41760 100.46 -12812 11011 -23823 -23823 2.3927 2.7549 -0.33701 3.7246e+05 2024-05-17 18:39:22,357 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.328788 Performance: 42.307 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:39:33,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208900 41780 99.335 -12720 10887 -23607 -23607 2.3947 2.7589 -0.33794 3.7266e+05 2024-05-17 18:40:10,523 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.341397 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:40:16,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 98.431 -12839 10788 -23628 -23628 2.3978 2.7632 -0.3381 3.7282e+05 2024-05-17 18:40:51,512 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.331416 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:40:57,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209100 41820 100.79 -12393 11047 -23440 -23440 2.3994 2.7676 -0.3384 3.7303e+05 2024-05-17 18:41:32,643 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.353206 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:41:37,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209200 41840 99.298 -12448 10883 -23331 -23331 2.4027 2.7708 -0.33735 3.7318e+05 2024-05-17 18:42:12,562 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.348255 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:42:17,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209300 41860 98.998 -12530 10850 -23381 -23381 2.4046 2.7768 -0.33541 3.7333e+05 2024-05-17 18:42:53,283 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.344002 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:42:58,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209400 41880 100.93 -12366 11062 -23428 -23428 2.4058 2.7808 -0.33534 3.7355e+05 2024-05-17 18:43:31,893 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.331106 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:43:38,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 100.97 -12258 11066 -23324 -23324 2.4069 2.7852 -0.33463 3.7377e+05 2024-05-17 18:44:12,422 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.328976 Performance: 42.305 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:44:19,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 100.97 -12148 11066 -23214 -23214 2.41 2.7878 -0.33447 3.7394e+05 2024-05-17 18:44:55,327 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.344953 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:45:02,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209700 41940 101.18 -12426 11089 -23516 -23516 2.4115 2.7922 -0.33429 3.7409e+05 2024-05-17 18:45:37,001 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.362584 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:45:47,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209800 41960 100.12 -12428 10974 -23402 -23402 2.4139 2.7972 -0.33233 3.7428e+05 2024-05-17 18:46:21,417 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.352068 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:46:27,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 100.07 -12231 10968 -23198 -23198 2.4149 2.8009 -0.33249 3.7448e+05 2024-05-17 18:47:01,609 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.337994 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:47:06,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 98.597 -12326 10806 -23133 -23133 2.4155 2.8039 -0.33198 3.7466e+05 2024-05-17 18:47:41,454 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.336211 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:47:48,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 100.15 -12352 10977 -23329 -23329 2.4159 2.8071 -0.33166 3.748e+05 2024-05-17 18:48:23,478 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.348662 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:48:30,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210200 42040 100.32 -12250 10995 -23245 -23245 2.4189 2.812 -0.3331 3.7497e+05 2024-05-17 18:49:04,562 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.352264 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:49:09,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 99.631 -12329 10920 -23248 -23248 2.4219 2.8174 -0.33299 3.752e+05 2024-05-17 18:49:44,418 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.350655 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:49:50,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210400 42080 98.767 -12362 10825 -23187 -23187 2.4227 2.8221 -0.33319 3.7536e+05 2024-05-17 18:50:25,826 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.359094 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:50:34,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 98.829 -12450 10832 -23281 -23281 2.4243 2.8268 -0.33374 3.7556e+05 2024-05-17 18:51:09,074 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.351306 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:51:16,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210600 42120 98.252 -12449 10769 -23217 -23217 2.4264 2.8311 -0.33484 3.7571e+05 2024-05-17 18:51:50,388 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.326432 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:51:58,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210700 42140 98.966 -12413 10847 -23259 -23259 2.4294 2.8348 -0.33434 3.7584e+05 2024-05-17 18:52:32,007 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.328846 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:52:40,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210800 42160 99.371 -12488 10891 -23380 -23380 2.431 2.8382 -0.33469 3.7602e+05 2024-05-17 18:53:16,972 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.342829 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:53:23,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210900 42180 99.228 -12402 10876 -23278 -23278 2.4362 2.8427 -0.33366 3.7619e+05 2024-05-17 18:54:00,221 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.330898 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:54:08,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211000 42200 99.179 -12700 10870 -23571 -23571 2.4378 2.8473 -0.33396 3.7634e+05 2024-05-17 18:54:41,650 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.354089 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:54:48,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 99.298 -12356 10883 -23240 -23240 2.4378 2.8532 -0.33305 3.7657e+05 2024-05-17 18:55:23,242 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.333523 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:55:29,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211200 42240 98.78 -12688 10826 -23514 -23514 2.4401 2.8577 -0.33311 3.7673e+05 2024-05-17 18:56:04,808 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.375667 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:56:10,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211300 42260 99.552 -12728 10911 -23639 -23639 2.4412 2.8615 -0.33051 3.7692e+05 2024-05-17 18:56:45,076 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.361456 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:56:50,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211400 42280 102.77 -12315 11264 -23578 -23578 2.4422 2.8653 -0.33193 3.7706e+05 2024-05-17 18:57:24,825 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.327380 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:57:31,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211500 42300 99.275 -12717 10881 -23597 -23597 2.4428 2.8697 -0.3311 3.7724e+05 2024-05-17 18:58:06,369 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.375561 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:58:11,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 100.61 -12413 11027 -23440 -23440 2.4439 2.8727 -0.32968 3.7742e+05 2024-05-17 18:58:45,592 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.344044 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:58:52,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211700 42340 101.22 -12228 11094 -23323 -23323 2.4462 2.8783 -0.32783 3.7766e+05 2024-05-17 18:59:25,160 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.328836 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 18:59:30,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 99.572 -12595 10913 -23508 -23508 2.4469 2.8837 -0.32726 3.7786e+05 2024-05-17 19:00:04,906 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.333137 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:00:11,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211900 42380 102.07 -12177 11187 -23364 -23364 2.4492 2.8882 -0.32698 3.7806e+05 2024-05-17 19:00:45,961 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.359049 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:00:51,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212000 42400 99.534 -12515 10909 -23424 -23424 2.4483 2.8928 -0.3264 3.7822e+05 2024-05-17 19:01:26,665 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.340543 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:01:37,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212100 42420 99.688 -12652 10926 -23577 -23577 2.45 2.8971 -0.32566 3.7836e+05 2024-05-17 19:02:10,971 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.351788 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:02:16,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212200 42440 100.23 -12604 10986 -23590 -23590 2.4515 2.9 -0.32291 3.7851e+05 2024-05-17 19:02:51,829 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.330106 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:02:58,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212300 42460 101.46 -12314 11120 -23435 -23435 2.4546 2.9042 -0.32196 3.7867e+05 2024-05-17 19:03:34,057 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.331232 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:03:39,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212400 42480 100.02 -12593 10962 -23555 -23555 2.4579 2.9081 -0.32149 3.7886e+05 2024-05-17 19:04:14,538 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.358542 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:04:21,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212500 42500 98.882 -12711 10838 -23549 -23549 2.4611 2.9116 -0.3183 3.7904e+05 2024-05-17 19:04:55,327 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.376480 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:05:01,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212600 42520 100.54 -12415 11019 -23434 -23434 2.4646 2.9153 -0.31762 3.7921e+05 2024-05-17 19:05:35,710 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.332441 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:05:46,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212700 42540 100.64 -12424 11030 -23455 -23455 2.4655 2.9193 -0.31724 3.7939e+05 2024-05-17 19:06:21,762 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.326386 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:06:32,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212800 42560 98.223 -12778 10765 -23543 -23543 2.4674 2.9226 -0.3159 3.7957e+05 2024-05-17 19:07:07,252 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.337389 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 19:07:13,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212900 42580 99.87 -12504 10946 -23450 -23450 2.4676 2.9261 -0.31578 3.7976e+05 2024-05-17 19:07:46,721 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.343008 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 19:07:52,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213000 42600 99.42 -12710 10897 -23607 -23607 2.4704 2.9304 -0.31478 3.7994e+05 2024-05-17 19:08:26,577 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.332988 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:08:32,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213100 42620 98.596 -12706 10806 -23512 -23512 2.4726 2.9338 -0.31356 3.8011e+05 2024-05-17 19:09:09,676 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.329408 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 19:09:15,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213200 42640 98.904 -12628 10840 -23468 -23468 2.4745 2.9379 -0.31286 3.8028e+05 2024-05-17 19:09:49,369 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.363264 Performance: 42.293 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 19:09:54,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213300 42660 98.779 -12773 10826 -23599 -23599 2.4763 2.9402 -0.31343 3.8047e+05 2024-05-17 19:10:29,103 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.334368 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:10:35,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213400 42680 99.237 -12720 10877 -23596 -23596 2.479 2.9425 -0.31236 3.8064e+05 2024-05-17 19:11:08,397 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.342443 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:11:13,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213500 42700 100.09 -12599 10970 -23569 -23569 2.4825 2.9452 -0.31216 3.8079e+05 2024-05-17 19:11:47,702 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.345674 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:11:59,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213600 42720 100.26 -12435 10989 -23424 -23424 2.4837 2.9497 -0.30897 3.8099e+05 2024-05-17 19:12:33,630 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.356567 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 19:12:40,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213700 42740 100.01 -12664 10962 -23626 -23626 2.4861 2.9545 -0.30849 3.8112e+05 2024-05-17 19:13:16,602 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.343792 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 19:13:22,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213800 42760 99.698 -12822 10927 -23749 -23749 2.4871 2.9573 -0.30779 3.8132e+05 2024-05-17 19:13:56,518 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.335983 Performance: 42.292 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 19:14:01,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213900 42780 99.98 -12729 10958 -23687 -23687 2.4882 2.9592 -0.30887 3.8147e+05 2024-05-17 19:14:34,503 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.334359 Performance: 42.293 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:14:39,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 100.25 -12465 10988 -23453 -23453 2.491 2.9627 -0.31023 3.8168e+05 2024-05-17 19:15:14,470 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.340040 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:15:20,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214100 42820 100.21 -12666 10984 -23649 -23649 2.4943 2.9693 -0.31068 3.8182e+05 2024-05-17 19:15:55,103 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.359129 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:16:01,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214200 42840 100.09 -12672 10970 -23642 -23642 2.4954 2.9731 -0.30943 3.8198e+05 2024-05-17 19:16:34,994 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.330555 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:16:39,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214300 42860 100.65 -12489 11032 -23521 -23521 2.4979 2.9766 -0.31034 3.8217e+05 2024-05-17 19:17:14,522 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.330953 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:17:21,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214400 42880 101.07 -12647 11077 -23724 -23724 2.5013 2.9813 -0.31049 3.8238e+05 2024-05-17 19:17:56,232 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.350889 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:18:01,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 99.689 -12728 10926 -23654 -23654 2.5023 2.9844 -0.30844 3.8257e+05 2024-05-17 19:18:36,367 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.379621 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:18:42,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214600 42920 101.25 -12565 11097 -23661 -23661 2.5041 2.9883 -0.30985 3.8275e+05 2024-05-17 19:19:16,496 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.350738 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:19:21,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214700 42940 100.26 -12723 10989 -23712 -23712 2.5056 2.9924 -0.31029 3.8292e+05 2024-05-17 19:19:56,146 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.334311 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:20:01,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214800 42960 98.507 -12882 10796 -23678 -23678 2.5072 2.9944 -0.31072 3.8313e+05 2024-05-17 19:20:35,100 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.347681 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:20:40,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214900 42980 101.72 -12469 11148 -23617 -23617 2.5097 2.9976 -0.30863 3.8331e+05 2024-05-17 19:21:15,185 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.336121 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:21:21,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215000 43000 100.83 -12582 11051 -23633 -23633 2.5114 3.0035 -0.30875 3.835e+05 2024-05-17 19:21:56,349 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.347782 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:22:01,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215100 43020 99.609 -12649 10917 -23566 -23566 2.5137 3.0071 -0.3087 3.8366e+05 2024-05-17 19:22:37,370 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.387766 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:22:42,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215200 43040 98.437 -12758 10789 -23547 -23547 2.5146 3.0089 -0.30695 3.8381e+05 2024-05-17 19:23:17,690 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.362926 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:23:23,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215300 43060 97.753 -12899 10714 -23613 -23613 2.5157 3.011 -0.30626 3.8401e+05 2024-05-17 19:23:57,558 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.362305 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:24:03,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215400 43080 101.55 -12665 11130 -23795 -23795 2.5194 3.0147 -0.3062 3.8416e+05 2024-05-17 19:24:38,199 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.333687 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:24:44,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 100.06 -12608 10967 -23575 -23575 2.5228 3.0207 -0.30461 3.8436e+05 2024-05-17 19:25:20,801 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.375965 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:25:28,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215600 43120 99.453 -12941 10900 -23841 -23841 2.5251 3.0276 -0.30304 3.8452e+05 2024-05-17 19:26:03,716 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.350878 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:26:11,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215700 43140 101.81 -12550 11158 -23708 -23708 2.5272 3.0325 -0.3019 3.8469e+05 2024-05-17 19:26:45,869 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.337550 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:26:52,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215800 43160 99.796 -12427 10938 -23364 -23364 2.5293 3.037 -0.29954 3.8492e+05 2024-05-17 19:27:26,745 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.373708 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:27:34,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215900 43180 99.707 -12604 10928 -23532 -23532 2.5341 3.0402 -0.29884 3.8508e+05 2024-05-17 19:28:08,990 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.334415 Performance: 42.294 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:28:12,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 100.46 -12406 11011 -23417 -23417 2.5352 3.0421 -0.29901 3.8525e+05 2024-05-17 19:28:48,869 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.335843 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:28:54,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216100 43220 101.3 -12384 11102 -23486 -23486 2.5353 3.0458 -0.29836 3.854e+05 2024-05-17 19:29:28,802 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.354652 Performance: 42.295 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:29:34,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216200 43240 99.47 -12635 10902 -23537 -23537 2.5377 3.0501 -0.29659 3.856e+05 2024-05-17 19:30:08,620 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.350061 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:30:13,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216300 43260 100.98 -12400 11067 -23467 -23467 2.5392 3.0538 -0.29512 3.8579e+05 2024-05-17 19:30:48,086 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.335723 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:30:53,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 100.5 -12580 11015 -23595 -23595 2.5427 3.0611 -0.29644 3.8592e+05 2024-05-17 19:31:28,394 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.353530 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:31:34,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 99.174 -12496 10870 -23365 -23365 2.5435 3.0649 -0.29548 3.8612e+05 2024-05-17 19:32:08,903 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.354923 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:32:15,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216600 43320 99.857 -12587 10944 -23531 -23531 2.5455 3.0698 -0.29449 3.8629e+05 2024-05-17 19:32:49,635 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.336883 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:32:54,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216700 43340 100.5 -12408 11015 -23423 -23423 2.5477 3.0736 -0.2938 3.8647e+05 2024-05-17 19:33:29,714 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.350434 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:33:37,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 99.253 -12734 10878 -23612 -23612 2.5492 3.0762 -0.29122 3.8664e+05 2024-05-17 19:34:11,908 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.357561 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:34:17,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216900 43380 100.63 -12490 11029 -23519 -23519 2.55 3.078 -0.29109 3.8683e+05 2024-05-17 19:34:52,802 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.393000 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:35:00,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 98.481 -12780 10794 -23574 -23574 2.5508 3.0794 -0.28914 3.8701e+05 2024-05-17 19:35:33,285 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.342692 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:35:40,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 100.65 -12571 11031 -23602 -23602 2.552 3.0834 -0.28777 3.8721e+05 2024-05-17 19:36:15,050 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.336393 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:36:21,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217200 43440 100.7 -12408 11037 -23444 -23444 2.5533 3.0871 -0.28752 3.8742e+05 2024-05-17 19:36:55,249 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.337464 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:37:01,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217300 43460 98.605 -12814 10807 -23622 -23622 2.5541 3.0908 -0.28493 3.876e+05 2024-05-17 19:37:35,360 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.331573 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:37:40,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217400 43480 99.49 -12614 10904 -23518 -23518 2.5567 3.0954 -0.28373 3.8773e+05 2024-05-17 19:38:14,902 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.375391 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:38:19,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 99.698 -12748 10927 -23675 -23675 2.558 3.0998 -0.28318 3.8794e+05 2024-05-17 19:38:56,343 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.335840 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:39:04,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217600 43520 100.29 -12385 10992 -23377 -23377 2.5584 3.103 -0.28322 3.8815e+05 2024-05-17 19:39:38,483 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.331617 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:39:46,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217700 43540 100.52 -12381 11017 -23398 -23398 2.5593 3.1053 -0.28319 3.8834e+05 2024-05-17 19:40:20,909 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.348743 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:40:26,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217800 43560 100.69 -12483 11036 -23519 -23519 2.5601 3.1099 -0.28218 3.8847e+05 2024-05-17 19:41:00,278 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.339754 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:41:05,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 100.59 -12598 11025 -23623 -23623 2.5605 3.1157 -0.28208 3.8865e+05 2024-05-17 19:41:41,566 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.331960 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:41:49,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 102.58 -12230 11243 -23473 -23473 2.5607 3.1202 -0.28188 3.8881e+05 2024-05-17 19:42:22,541 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.333169 Performance: 42.296 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:42:28,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218100 43620 101.3 -12628 11102 -23731 -23731 2.5627 3.1244 -0.27941 3.8897e+05 2024-05-17 19:43:03,251 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.333280 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:43:08,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218200 43640 100.33 -12525 10996 -23521 -23521 2.5627 3.1262 -0.27833 3.8915e+05 2024-05-17 19:43:42,664 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.346402 Performance: 42.297 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:43:48,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 101.23 -12471 11095 -23566 -23566 2.5636 3.1298 -0.27811 3.8931e+05 2024-05-17 19:44:22,350 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.332420 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:44:28,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218400 43680 99.298 -12615 10883 -23498 -23498 2.5642 3.1338 -0.27704 3.8948e+05 2024-05-17 19:45:02,339 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.341577 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:45:09,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 99.679 -12765 10925 -23690 -23690 2.566 3.1369 -0.27527 3.8967e+05 2024-05-17 19:45:43,085 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.345007 Performance: 42.298 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:45:49,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218600 43720 100.5 -12700 11015 -23715 -23715 2.5673 3.1398 -0.27349 3.8985e+05 2024-05-17 19:46:23,258 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.335968 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:46:28,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218700 43740 99.515 -12768 10907 -23675 -23675 2.5694 3.1432 -0.27214 3.9e+05 2024-05-17 19:47:03,486 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.348314 Performance: 42.299 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:47:09,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218800 43760 101.15 -12451 11086 -23537 -23537 2.5702 3.1467 -0.27139 3.9019e+05 2024-05-17 19:47:42,970 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.344811 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:47:48,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218900 43780 99.799 -12754 10938 -23692 -23692 2.5722 3.1493 -0.26968 3.9037e+05 2024-05-17 19:48:22,701 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.332519 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:48:28,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219000 43800 101.2 -12755 11091 -23846 -23846 2.5742 3.153 -0.26817 3.9051e+05 2024-05-17 19:49:03,938 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.351623 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:49:10,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219100 43820 100.82 -12900 11050 -23949 -23949 2.5752 3.1555 -0.26676 3.9067e+05 2024-05-17 19:49:44,539 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.347506 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:49:50,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219200 43840 100.13 -12844 10974 -23818 -23818 2.5765 3.1576 -0.26653 3.9086e+05 2024-05-17 19:50:24,456 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.333980 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:50:29,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219300 43860 100.73 -12490 11040 -23530 -23530 2.5775 3.1596 -0.26632 3.911e+05 2024-05-17 19:51:06,602 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.350900 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:51:13,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219400 43880 101.52 -12709 11126 -23835 -23835 2.5783 3.161 -0.26615 3.9127e+05 2024-05-17 19:51:47,318 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.363849 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:51:52,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219500 43900 99.753 -13014 10933 -23947 -23947 2.5777 3.1637 -0.26592 3.9144e+05 2024-05-17 19:52:26,387 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.346786 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:52:32,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219600 43920 99.42 -12926 10897 -23823 -23823 2.5792 3.1664 -0.26337 3.9163e+05 2024-05-17 19:53:08,868 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.373451 Performance: 42.300 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:53:14,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219700 43940 98.584 -12926 10805 -23731 -23731 2.5805 3.1667 -0.26251 3.9184e+05 2024-05-17 19:53:48,378 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.365230 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:53:54,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219800 43960 99.492 -12830 10904 -23734 -23734 2.582 3.1685 -0.25965 3.9199e+05 2024-05-17 19:54:29,218 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.333326 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:54:33,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 100.74 -12702 11041 -23742 -23742 2.5847 3.1711 -0.26011 3.9218e+05 2024-05-17 19:55:08,429 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.347321 Performance: 42.301 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:55:14,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 101.35 -12484 11108 -23592 -23592 2.5861 3.1724 -0.25836 3.9237e+05 2024-05-17 19:55:47,261 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.333062 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:55:54,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220100 44020 99.7 -13056 10927 -23983 -23983 2.5907 3.1745 -0.25828 3.9248e+05 2024-05-17 19:56:27,962 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.329551 Performance: 42.302 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:56:31,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220200 44040 100.28 -12724 10991 -23715 -23715 2.5929 3.177 -0.25775 3.9269e+05 2024-05-17 19:57:06,568 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.342599 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:57:13,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220300 44060 100.71 -12680 11038 -23718 -23718 2.5932 3.1798 -0.25575 3.929e+05 2024-05-17 19:57:47,724 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.329033 Performance: 42.303 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:57:52,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220400 44080 100.73 -12631 11040 -23671 -23671 2.5949 3.1836 -0.25451 3.9311e+05 2024-05-17 19:58:27,789 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.339333 Performance: 42.304 ns/day 0.567 hours/ns 2.448 steps/s 2024-05-17 19:59:00,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 99.847 -12834 10943 -23777 -23777 2.596 3.1868 -0.25403 3.9327e+05 2024-05-17 19:59:36,430 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.335080 Performance: 42.291 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 19:59:47,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 100.4 -12694 11004 -23699 -23699 2.5983 3.1884 -0.25388 3.9346e+05 2024-05-17 20:00:22,121 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.354254 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:00:31,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220700 44140 99.787 -12616 10937 -23553 -23553 2.5987 3.1892 -0.2524 3.9364e+05 2024-05-17 20:01:04,167 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.331003 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:01:11,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220800 44160 100.45 -12650 11009 -23659 -23659 2.5983 3.1918 -0.25125 3.9385e+05 2024-05-17 20:01:45,942 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.355330 Performance: 42.287 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:01:50,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 100.24 -12714 10987 -23701 -23701 2.5986 3.1932 -0.24994 3.94e+05 2024-05-17 20:02:25,795 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.377142 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:02:31,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 99.575 -12738 10914 -23652 -23652 2.601 3.1971 -0.25023 3.9418e+05 2024-05-17 20:03:05,530 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.353450 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:03:11,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 101.33 -12649 11106 -23754 -23754 2.6015 3.1995 -0.25087 3.9434e+05 2024-05-17 20:03:47,585 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.334461 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:04:01,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221200 44240 99.193 -12666 10872 -23538 -23538 2.6024 3.202 -0.25137 3.9453e+05 2024-05-17 20:04:36,528 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.328025 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:04:44,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 99.894 -12872 10949 -23820 -23820 2.6042 3.203 -0.25144 3.9468e+05 2024-05-17 20:05:17,962 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.334240 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:05:25,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221400 44280 101.63 -12445 11139 -23584 -23584 2.6064 3.202 -0.25191 3.9484e+05 2024-05-17 20:06:00,427 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.351382 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:06:07,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 100.66 -12565 11032 -23598 -23598 2.608 3.2039 -0.25172 3.9501e+05 2024-05-17 20:06:41,459 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.349422 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:06:48,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221600 44320 100.09 -12482 10970 -23451 -23451 2.6114 3.2058 -0.25128 3.9525e+05 2024-05-17 20:07:22,180 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.348914 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:07:27,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221700 44340 99.401 -12534 10894 -23429 -23429 2.6128 3.2097 -0.25158 3.9544e+05 2024-05-17 20:08:01,635 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.331524 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:08:07,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221800 44360 98.593 -12401 10806 -23207 -23207 2.614 3.2107 -0.25251 3.9558e+05 2024-05-17 20:08:42,377 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.331748 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:08:54,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 98.632 -12573 10810 -23384 -23384 2.6164 3.2126 -0.25185 3.9575e+05 2024-05-17 20:09:29,093 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.335907 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:09:35,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 100.61 -12502 11027 -23529 -23529 2.6191 3.2145 -0.25274 3.9595e+05 2024-05-17 20:10:09,433 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.360534 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:10:14,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222100 44420 99.945 -12353 10954 -23307 -23307 2.6197 3.2156 -0.25311 3.9613e+05 2024-05-17 20:10:51,162 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.331535 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:10:56,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 101.23 -12238 11095 -23333 -23333 2.6214 3.2164 -0.25302 3.9631e+05 2024-05-17 20:11:30,433 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.358483 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:11:36,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222300 44460 99.728 -12330 10930 -23260 -23260 2.6221 3.2179 -0.25418 3.9653e+05 2024-05-17 20:12:10,511 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.338229 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:12:16,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222400 44480 101.14 -12286 11085 -23371 -23371 2.6245 3.2189 -0.25401 3.9669e+05 2024-05-17 20:12:51,376 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.333388 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:12:58,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 98.873 -12248 10837 -23084 -23084 2.6272 3.2194 -0.25537 3.9689e+05 2024-05-17 20:13:32,577 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.342650 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:13:37,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222600 44520 100.91 -12088 11060 -23147 -23147 2.6304 3.2194 -0.25571 3.9708e+05 2024-05-17 20:14:11,040 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.333204 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:14:18,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222700 44540 100.74 -12163 11042 -23204 -23204 2.6319 3.2212 -0.25548 3.9722e+05 2024-05-17 20:14:53,240 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.334305 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:14:58,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 100.54 -12162 11020 -23182 -23182 2.6332 3.2231 -0.25472 3.9741e+05 2024-05-17 20:15:31,693 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.334747 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:15:40,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222900 44580 98.455 -12262 10791 -23053 -23053 2.6344 3.2228 -0.25316 3.9764e+05 2024-05-17 20:16:14,584 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.329605 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:16:23,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 100.77 -12001 11045 -23046 -23046 2.6347 3.2257 -0.25278 3.9786e+05 2024-05-17 20:16:58,434 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.412581 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:17:04,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223100 44620 101.35 -11959 11108 -23068 -23068 2.6356 3.2293 -0.25167 3.9805e+05 2024-05-17 20:17:38,442 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.334748 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:17:43,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223200 44640 99.963 -12169 10956 -23125 -23125 2.6366 3.2316 -0.25063 3.9821e+05 2024-05-17 20:18:18,872 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.349721 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:18:23,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223300 44660 100.66 -12209 11032 -23241 -23241 2.6395 3.234 -0.24935 3.9833e+05 2024-05-17 20:18:58,982 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.376007 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:19:09,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223400 44680 99.207 -12185 10873 -23058 -23058 2.6421 3.2355 -0.2504 3.9853e+05 2024-05-17 20:19:43,313 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.334154 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:19:50,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 98.747 -12311 10823 -23134 -23134 2.6445 3.2364 -0.2508 3.9866e+05 2024-05-17 20:20:26,654 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.326467 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:20:32,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223600 44720 100.74 -12144 11041 -23184 -23184 2.6465 3.2371 -0.2519 3.9886e+05 2024-05-17 20:21:06,369 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.343455 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:21:30,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 101.42 -12354 11116 -23470 -23470 2.6475 3.2406 -0.25182 3.9901e+05 2024-05-17 20:22:05,579 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.328252 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:22:10,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223800 44760 100.6 -12157 11026 -23182 -23182 2.6507 3.2426 -0.25192 3.9922e+05 2024-05-17 20:22:43,536 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.337240 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:22:50,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 99.299 -12403 10883 -23287 -23287 2.6512 3.2445 -0.25142 3.9939e+05 2024-05-17 20:23:27,071 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.337924 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:23:33,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 98.885 -12444 10838 -23282 -23282 2.6526 3.2491 -0.25025 3.9958e+05 2024-05-17 20:24:06,696 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.351100 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:24:12,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224100 44820 99.834 -12297 10942 -23239 -23239 2.6545 3.2532 -0.25146 3.9976e+05 2024-05-17 20:24:46,684 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.336802 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:24:51,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224200 44840 99.366 -12589 10891 -23480 -23480 2.6569 3.2559 -0.25089 3.9988e+05 2024-05-17 20:25:25,653 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.347344 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:25:31,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224300 44860 100.08 -12573 10969 -23542 -23542 2.659 3.2591 -0.25118 4.0004e+05 2024-05-17 20:26:05,519 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.329684 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:26:11,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 99.748 -12434 10932 -23366 -23366 2.6598 3.2609 -0.25211 4.0021e+05 2024-05-17 20:26:45,920 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.358788 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:26:52,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 100.29 -12491 10991 -23483 -23483 2.6609 3.2639 -0.2531 4.0036e+05 2024-05-17 20:27:26,756 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.361291 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:27:32,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224600 44920 100.81 -12459 11049 -23508 -23508 2.6635 3.2666 -0.25392 4.0054e+05 2024-05-17 20:28:07,105 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.364877 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:28:13,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 98.73 -12670 10821 -23491 -23491 2.6659 3.2701 -0.25367 4.0072e+05 2024-05-17 20:28:47,564 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.352511 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:28:53,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 99.671 -12516 10924 -23440 -23440 2.668 3.2735 -0.25308 4.0089e+05 2024-05-17 20:29:27,078 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.348976 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:29:32,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224900 44980 100.64 -12445 11030 -23475 -23475 2.6711 3.2757 -0.25281 4.011e+05 2024-05-17 20:30:06,178 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.331806 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:30:11,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225000 45000 100.08 -12531 10969 -23500 -23500 2.6737 3.2767 -0.25232 4.0123e+05 2024-05-17 20:30:44,576 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.354146 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:30:51,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225100 45020 99.211 -12711 10874 -23584 -23584 2.6773 3.28 -0.2535 4.0139e+05 2024-05-17 20:31:28,894 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.385688 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:31:34,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225200 45040 101.04 -12593 11074 -23667 -23667 2.6782 3.2838 -0.25291 4.0157e+05 2024-05-17 20:32:08,193 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.357671 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:32:14,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225300 45060 99.867 -12627 10946 -23573 -23573 2.6806 3.2868 -0.25169 4.0175e+05 2024-05-17 20:32:49,093 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.341939 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:32:55,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 98.54 -12921 10800 -23722 -23722 2.682 3.2895 -0.25104 4.0186e+05 2024-05-17 20:33:30,030 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.373039 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:33:36,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225500 45100 99.283 -12879 10882 -23761 -23761 2.682 3.2921 -0.25071 4.0205e+05 2024-05-17 20:34:10,269 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.326795 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:34:18,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225600 45120 100.78 -12654 11045 -23699 -23699 2.684 3.2971 -0.25081 4.0225e+05 2024-05-17 20:34:54,395 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.351581 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:35:04,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225700 45140 100.85 -12457 11053 -23510 -23510 2.6847 3.3013 -0.24984 4.0242e+05 2024-05-17 20:35:37,330 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.333730 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:35:43,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225800 45160 99.281 -12632 10881 -23514 -23514 2.6861 3.304 -0.2479 4.026e+05 2024-05-17 20:36:18,098 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.358298 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:36:22,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225900 45180 100.15 -12820 10977 -23796 -23796 2.688 3.3089 -0.24865 4.0272e+05 2024-05-17 20:36:58,504 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.355440 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:37:03,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 98.614 -12833 10808 -23641 -23641 2.6901 3.313 -0.24666 4.029e+05 2024-05-17 20:37:38,713 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.375564 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:37:45,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 100.03 -12722 10963 -23685 -23685 2.6916 3.3156 -0.24626 4.0306e+05 2024-05-17 20:38:20,089 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.348866 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:38:26,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226200 45240 101.18 -12673 11089 -23762 -23762 2.694 3.3162 -0.24737 4.0323e+05 2024-05-17 20:39:00,051 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.330716 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:39:06,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226300 45260 100.6 -12575 11025 -23600 -23600 2.695 3.3204 -0.24549 4.0341e+05 2024-05-17 20:39:40,812 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.344864 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:39:46,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226400 45280 99.388 -12700 10893 -23593 -23593 2.6965 3.3242 -0.2449 4.0364e+05 2024-05-17 20:40:21,110 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.355168 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:40:27,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 99.975 -12895 10957 -23853 -23853 2.699 3.3286 -0.24542 4.0372e+05 2024-05-17 20:41:01,792 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.329977 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:41:11,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226600 45320 101.42 -12576 11116 -23692 -23692 2.6999 3.3334 -0.24569 4.0392e+05 2024-05-17 20:41:45,885 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.343640 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:41:51,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226700 45340 100.55 -12735 11020 -23755 -23755 2.7003 3.3357 -0.24653 4.0414e+05 2024-05-17 20:42:25,162 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.329003 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:42:30,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226800 45360 99.172 -12831 10869 -23700 -23700 2.7025 3.3385 -0.24655 4.043e+05 2024-05-17 20:43:04,000 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.338579 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:43:08,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 100.42 -12954 11006 -23961 -23961 2.7026 3.3418 -0.24678 4.0448e+05 2024-05-17 20:43:44,575 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.357184 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:43:51,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 99.344 -12924 10888 -23812 -23812 2.7064 3.3466 -0.24763 4.0469e+05 2024-05-17 20:44:24,167 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.351857 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:44:30,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227100 45420 100.79 -12650 11047 -23697 -23697 2.7059 3.3503 -0.24641 4.0489e+05 2024-05-17 20:45:06,667 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.334074 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:45:16,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 99.536 -12844 10909 -23753 -23753 2.7056 3.3533 -0.24695 4.0509e+05 2024-05-17 20:45:49,938 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.340369 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:45:54,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 99.035 -13047 10854 -23902 -23902 2.7071 3.3565 -0.24857 4.0525e+05 2024-05-17 20:46:29,663 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.344281 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:46:35,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227400 45480 99.908 -13039 10950 -23989 -23989 2.7078 3.359 -0.24847 4.0541e+05 2024-05-17 20:47:09,425 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.328010 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:47:14,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 100.77 -12750 11044 -23794 -23794 2.7068 3.3638 -0.24839 4.0564e+05 2024-05-17 20:47:47,589 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.343792 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:47:56,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227600 45520 100.09 -12984 10970 -23954 -23954 2.7071 3.3666 -0.24739 4.0583e+05 2024-05-17 20:48:30,433 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.333605 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:48:36,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227700 45540 100.18 -12904 10980 -23884 -23884 2.7081 3.3698 -0.24757 4.0601e+05 2024-05-17 20:49:11,075 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.336412 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:49:18,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227800 45560 100.96 -12748 11065 -23813 -23813 2.7092 3.3743 -0.24681 4.062e+05 2024-05-17 20:49:52,502 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.335233 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:49:59,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 98.186 -12913 10761 -23674 -23674 2.71 3.3781 -0.24718 4.064e+05 2024-05-17 20:50:34,391 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.325695 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:50:39,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228000 45600 99.601 -12936 10916 -23852 -23852 2.7099 3.3811 -0.2466 4.0653e+05 2024-05-17 20:51:17,083 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.362775 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:51:23,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228100 45620 101.28 -12567 11100 -23668 -23668 2.7104 3.3842 -0.24676 4.0672e+05 2024-05-17 20:51:57,066 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.369985 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:52:03,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228200 45640 100.44 -12608 11008 -23616 -23616 2.7115 3.3874 -0.24641 4.0693e+05 2024-05-17 20:52:37,948 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.356642 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:52:44,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228300 45660 101.17 -12734 11089 -23823 -23823 2.711 3.3928 -0.24687 4.0705e+05 2024-05-17 20:53:19,304 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.338259 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:53:25,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 100.06 -12672 10967 -23639 -23639 2.7119 3.3961 -0.24788 4.0724e+05 2024-05-17 20:53:59,927 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.347597 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:54:05,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228500 45700 99.322 -12782 10886 -23668 -23668 2.7122 3.4012 -0.24828 4.0744e+05 2024-05-17 20:54:40,225 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.366982 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:54:46,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 100.57 -12602 11023 -23625 -23625 2.7127 3.4053 -0.24601 4.0765e+05 2024-05-17 20:55:20,077 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.353513 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:55:26,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 98.59 -12858 10806 -23664 -23664 2.7136 3.4106 -0.24537 4.0787e+05 2024-05-17 20:56:00,766 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.352313 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 20:56:05,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228800 45760 100.03 -12759 10964 -23722 -23722 2.7146 3.4152 -0.24439 4.08e+05 2024-05-17 20:56:40,396 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.333188 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:56:46,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228900 45780 98.738 -12735 10822 -23557 -23557 2.7154 3.4204 -0.24188 4.0821e+05 2024-05-17 20:57:20,933 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.374769 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:57:26,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 100.77 -12655 11044 -23699 -23699 2.7174 3.4225 -0.24123 4.0834e+05 2024-05-17 20:57:59,495 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.345351 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:58:05,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229100 45820 99.429 -12582 10897 -23479 -23479 2.7188 3.4258 -0.24017 4.0858e+05 2024-05-17 20:58:38,881 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.348548 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:58:45,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 100.9 -12510 11058 -23568 -23568 2.7204 3.4295 -0.23937 4.0876e+05 2024-05-17 20:59:18,963 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.375679 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 20:59:25,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229300 45860 99.889 -12558 10948 -23506 -23506 2.7226 3.4336 -0.23903 4.0895e+05 2024-05-17 21:00:00,339 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.328925 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:00:06,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229400 45880 100.35 -12732 10998 -23731 -23731 2.7226 3.4381 -0.23759 4.0912e+05 2024-05-17 21:00:41,106 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.377403 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:00:47,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229500 45900 100.68 -12405 11035 -23440 -23440 2.7249 3.4422 -0.23725 4.0933e+05 2024-05-17 21:01:21,567 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.355386 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:01:27,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229600 45920 101.24 -12566 11096 -23663 -23663 2.7254 3.4464 -0.23738 4.0948e+05 2024-05-17 21:02:01,651 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.330867 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:02:14,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229700 45940 99.854 -12699 10944 -23643 -23643 2.727 3.4502 -0.23801 4.0962e+05 2024-05-17 21:02:50,048 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.333884 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:03:04,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 99.932 -12878 10953 -23830 -23830 2.7276 3.4541 -0.23731 4.0983e+05 2024-05-17 21:03:39,374 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.333377 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:03:44,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 98.872 -12903 10836 -23739 -23739 2.7279 3.4579 -0.23759 4.1002e+05 2024-05-17 21:04:19,856 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.356933 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:04:24,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 100.88 -12697 11057 -23753 -23753 2.73 3.4613 -0.24001 4.1018e+05 2024-05-17 21:05:01,020 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.374334 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:05:08,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230100 46020 99.41 -12824 10895 -23719 -23719 2.7322 3.4664 -0.24051 4.1038e+05 2024-05-17 21:05:42,201 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.370203 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:05:47,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230200 46040 101.4 -12603 11114 -23717 -23717 2.734 3.4718 -0.24093 4.1059e+05 2024-05-17 21:06:21,359 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.356121 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:06:27,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230300 46060 99.556 -12611 10911 -23523 -23523 2.7359 3.4746 -0.24158 4.1078e+05 2024-05-17 21:07:02,071 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.335004 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:07:07,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 99.246 -12726 10877 -23603 -23603 2.7386 3.4775 -0.24025 4.1091e+05 2024-05-17 21:07:43,024 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.352580 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:07:49,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230500 46100 100.31 -12588 10994 -23582 -23582 2.7394 3.482 -0.24116 4.111e+05 2024-05-17 21:08:24,611 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.353497 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:08:29,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230600 46120 100.66 -12526 11033 -23558 -23558 2.7416 3.4848 -0.24177 4.1131e+05 2024-05-17 21:09:03,744 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.363480 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:09:11,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230700 46140 100.82 -12389 11050 -23439 -23439 2.7425 3.4874 -0.24213 4.1153e+05 2024-05-17 21:09:45,712 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.358485 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:09:51,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230800 46160 101.37 -12660 11110 -23770 -23770 2.7428 3.4913 -0.24076 4.1163e+05 2024-05-17 21:10:27,031 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.369428 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:10:32,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230900 46180 100.23 -12902 10986 -23887 -23887 2.7462 3.4953 -0.24028 4.1177e+05 2024-05-17 21:11:06,644 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.331073 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:11:11,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231000 46200 100.66 -12511 11033 -23544 -23544 2.7495 3.4979 -0.23811 4.12e+05 2024-05-17 21:11:45,023 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.353375 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:11:52,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231100 46220 100.38 -12650 11002 -23652 -23652 2.7505 3.5026 -0.23647 4.1219e+05 2024-05-17 21:12:26,595 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.335750 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:12:32,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231200 46240 101.11 -12669 11082 -23751 -23751 2.7528 3.5089 -0.23653 4.1238e+05 2024-05-17 21:13:05,383 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.331851 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:13:14,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231300 46260 100.83 -12438 11051 -23489 -23489 2.7529 3.5127 -0.23577 4.1258e+05 2024-05-17 21:13:48,380 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.341198 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:13:54,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231400 46280 100.77 -12857 11044 -23901 -23901 2.7532 3.5177 -0.23645 4.127e+05 2024-05-17 21:14:28,803 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.337067 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:14:35,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231500 46300 99.232 -13096 10876 -23972 -23972 2.7544 3.5219 -0.23706 4.129e+05 2024-05-17 21:15:08,884 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.352412 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:15:15,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231600 46320 100.84 -12692 11052 -23744 -23744 2.7563 3.5274 -0.23838 4.1306e+05 2024-05-17 21:15:49,492 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.341673 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:15:54,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231700 46340 101.38 -12606 11111 -23718 -23718 2.7572 3.5327 -0.24123 4.1325e+05 2024-05-17 21:16:27,990 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.333347 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:16:34,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231800 46360 99.272 -12843 10880 -23723 -23723 2.7566 3.5358 -0.24169 4.1343e+05 2024-05-17 21:17:08,756 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.346800 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 21:17:14,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 99.01 -12906 10852 -23758 -23758 2.7582 3.5411 -0.24436 4.136e+05 2024-05-17 21:17:47,954 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.351659 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:17:52,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 99.512 -12994 10907 -23901 -23901 2.7611 3.5455 -0.24447 4.1381e+05 2024-05-17 21:18:27,093 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.334934 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:18:32,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232100 46420 98.346 -12949 10779 -23728 -23728 2.7614 3.5484 -0.24576 4.1398e+05 2024-05-17 21:19:06,294 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.348131 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:19:11,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232200 46440 99.402 -12599 10895 -23493 -23493 2.7625 3.5525 -0.24651 4.1417e+05 2024-05-17 21:19:46,454 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.349414 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:19:52,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 99.644 -12801 10921 -23722 -23722 2.7646 3.5569 -0.24497 4.143e+05 2024-05-17 21:20:27,805 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.351125 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:20:33,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232400 46480 100.12 -12736 10974 -23710 -23710 2.7673 3.5617 -0.2454 4.1454e+05 2024-05-17 21:21:08,580 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.356632 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:21:15,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232500 46500 98.591 -12928 10806 -23734 -23734 2.7686 3.565 -0.24647 4.1469e+05 2024-05-17 21:21:50,458 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.328448 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:21:56,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232600 46520 100.6 -12834 11026 -23860 -23860 2.7695 3.5689 -0.24686 4.149e+05 2024-05-17 21:22:31,335 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.356465 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:22:36,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232700 46540 99.336 -12913 10887 -23800 -23800 2.7719 3.5719 -0.24516 4.1508e+05 2024-05-17 21:23:10,411 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.349627 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:23:17,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232800 46560 101.21 -12685 11093 -23778 -23778 2.772 3.5754 -0.24493 4.1525e+05 2024-05-17 21:23:52,438 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.378265 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:23:57,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 100.37 -12876 11000 -23876 -23876 2.7758 3.5783 -0.24394 4.1543e+05 2024-05-17 21:24:32,671 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.327117 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:24:38,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233000 46600 98.694 -12716 10817 -23533 -23533 2.78 3.5819 -0.24514 4.1563e+05 2024-05-17 21:25:13,425 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.331808 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:25:20,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233100 46620 101.81 -12630 11159 -23788 -23788 2.7816 3.586 -0.245 4.158e+05 2024-05-17 21:25:53,779 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.333394 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:26:01,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233200 46640 99.349 -12768 10889 -23657 -23657 2.7825 3.59 -0.24468 4.1597e+05 2024-05-17 21:26:34,424 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.327660 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:26:40,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233300 46660 100.46 -12743 11010 -23754 -23754 2.7849 3.5943 -0.24551 4.1615e+05 2024-05-17 21:27:15,136 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.339179 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:27:20,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233400 46680 98.226 -13216 10766 -23982 -23982 2.7854 3.5997 -0.24737 4.1632e+05 2024-05-17 21:27:54,343 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.355158 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:28:00,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 98.814 -13134 10830 -23964 -23964 2.7892 3.6037 -0.24801 4.1648e+05 2024-05-17 21:28:35,787 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.350672 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:28:41,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233600 46720 100.75 -12758 11042 -23800 -23800 2.7904 3.6088 -0.24796 4.1669e+05 2024-05-17 21:29:15,935 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.329112 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:29:21,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233700 46740 99.45 -12818 10900 -23717 -23717 2.7911 3.6122 -0.24626 4.1688e+05 2024-05-17 21:29:54,910 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.338196 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:30:01,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 98.215 -13098 10765 -23863 -23863 2.7915 3.6156 -0.24721 4.1707e+05 2024-05-17 21:30:34,183 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.334242 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:30:38,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233900 46780 99.16 -13063 10868 -23931 -23931 2.7933 3.6173 -0.24693 4.1722e+05 2024-05-17 21:31:14,280 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.348788 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:31:19,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234000 46800 99.361 -13002 10890 -23892 -23892 2.7956 3.6225 -0.24721 4.174e+05 2024-05-17 21:31:53,982 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.362492 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:32:00,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234100 46820 100.9 -12911 11059 -23970 -23970 2.7967 3.6261 -0.24786 4.1758e+05 2024-05-17 21:32:34,743 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.352039 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:32:40,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 101.64 -12712 11140 -23852 -23852 2.7997 3.631 -0.25026 4.1772e+05 2024-05-17 21:33:15,102 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.335949 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:33:20,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 99.95 -12781 10955 -23736 -23736 2.803 3.6342 -0.25172 4.1794e+05 2024-05-17 21:33:54,952 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.356029 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:34:00,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 99.826 -13030 10941 -23971 -23971 2.8057 3.6372 -0.2528 4.1806e+05 2024-05-17 21:34:35,076 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.374344 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:34:40,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 99.137 -12618 10866 -23484 -23484 2.8073 3.6411 -0.25179 4.1828e+05 2024-05-17 21:35:13,781 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.355355 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:35:19,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 99.788 -12694 10937 -23631 -23631 2.8086 3.6433 -0.25194 4.184e+05 2024-05-17 21:35:53,739 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.332466 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:35:59,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234700 46940 98.959 -12830 10846 -23676 -23676 2.8119 3.6477 -0.25053 4.1858e+05 2024-05-17 21:36:36,135 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.384596 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:36:41,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234800 46960 99.643 -12771 10921 -23692 -23692 2.8122 3.651 -0.25085 4.1873e+05 2024-05-17 21:37:15,150 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.342641 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:37:21,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234900 46980 101.44 -12584 11118 -23703 -23703 2.8134 3.6534 -0.25021 4.1892e+05 2024-05-17 21:37:54,984 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.327864 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:38:01,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 99.71 -12830 10928 -23758 -23758 2.816 3.6582 -0.24986 4.1907e+05 2024-05-17 21:38:36,701 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.327854 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:38:42,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235100 47020 101.73 -12525 11149 -23674 -23674 2.8181 3.6628 -0.25003 4.1928e+05 2024-05-17 21:39:17,009 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.364178 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:39:20,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235200 47040 98.984 -12653 10849 -23502 -23502 2.8199 3.6664 -0.24897 4.1948e+05 2024-05-17 21:39:56,057 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.327108 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:40:05,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235300 47060 99.798 -12493 10938 -23431 -23431 2.8228 3.6696 -0.24885 4.1963e+05 2024-05-17 21:40:40,591 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.331619 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:40:47,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235400 47080 100.54 -12658 11019 -23676 -23676 2.8254 3.6727 -0.25034 4.198e+05 2024-05-17 21:41:23,153 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.374567 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:41:28,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 100.01 -12813 10961 -23774 -23774 2.8284 3.675 -0.24887 4.1993e+05 2024-05-17 21:42:02,592 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.362248 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:42:08,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235600 47120 99.195 -12665 10872 -23537 -23537 2.8312 3.6758 -0.24706 4.2016e+05 2024-05-17 21:42:41,949 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.333143 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:42:48,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235700 47140 100.71 -12552 11038 -23590 -23590 2.8336 3.6801 -0.24681 4.2036e+05 2024-05-17 21:43:23,229 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.339967 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:43:28,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235800 47160 99.192 -12850 10872 -23722 -23722 2.836 3.6849 -0.2471 4.2053e+05 2024-05-17 21:44:02,700 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.357928 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:44:08,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235900 47180 99.393 -12758 10894 -23652 -23652 2.8379 3.6881 -0.2477 4.2071e+05 2024-05-17 21:44:42,570 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.377973 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:44:47,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 99.917 -12578 10951 -23529 -23529 2.8429 3.691 -0.24791 4.2087e+05 2024-05-17 21:45:23,272 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.344423 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:45:28,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236100 47220 99.831 -12607 10942 -23548 -23548 2.8439 3.6951 -0.2503 4.2103e+05 2024-05-17 21:46:02,883 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.333243 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:46:09,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236200 47240 100.73 -12529 11040 -23569 -23569 2.8433 3.6997 -0.24969 4.2126e+05 2024-05-17 21:46:44,719 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.355680 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:46:50,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 100.42 -12574 11006 -23579 -23579 2.8452 3.7022 -0.24961 4.2139e+05 2024-05-17 21:47:25,525 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.345183 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:47:29,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 98.892 -12906 10839 -23745 -23745 2.8467 3.7055 -0.25002 4.2156e+05 2024-05-17 21:48:06,040 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.348424 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:48:13,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 100.79 -12473 11047 -23520 -23520 2.8496 3.7089 -0.25013 4.2171e+05 2024-05-17 21:48:47,563 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.338861 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:48:54,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236600 47320 100.64 -12616 11030 -23646 -23646 2.8518 3.7118 -0.25064 4.2189e+05 2024-05-17 21:49:29,022 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.353716 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:49:35,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 100.21 -12779 10983 -23762 -23762 2.8545 3.7161 -0.2509 4.2207e+05 2024-05-17 21:50:10,339 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.328827 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:50:14,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 99.533 -12764 10909 -23673 -23673 2.8564 3.7193 -0.25076 4.2223e+05 2024-05-17 21:50:50,104 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.329754 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:50:55,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236900 47380 101.01 -12542 11071 -23613 -23613 2.8595 3.7225 -0.25032 4.2241e+05 2024-05-17 21:51:32,091 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.380804 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:51:36,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237000 47400 99.506 -12803 10906 -23709 -23709 2.8611 3.7282 -0.25226 4.2258e+05 2024-05-17 21:52:09,831 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.339721 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:52:14,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237100 47420 99.636 -12719 10920 -23639 -23639 2.8623 3.7316 -0.25251 4.2275e+05 2024-05-17 21:52:49,597 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.349840 Performance: 42.286 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:52:55,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237200 47440 99.298 -12817 10883 -23700 -23700 2.8626 3.7361 -0.25563 4.2293e+05 2024-05-17 21:53:28,873 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.330198 Performance: 42.287 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:53:34,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237300 47460 100.79 -12641 11046 -23687 -23687 2.8648 3.7419 -0.25733 4.2312e+05 2024-05-17 21:54:07,610 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.340961 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:54:13,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237400 47480 100.89 -12647 11058 -23705 -23705 2.8679 3.7451 -0.25761 4.233e+05 2024-05-17 21:54:47,710 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.331578 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:54:53,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237500 47500 99.643 -12775 10921 -23696 -23696 2.8701 3.7491 -0.25876 4.2346e+05 2024-05-17 21:55:27,643 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.357251 Performance: 42.288 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:55:32,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237600 47520 102.05 -12515 11185 -23700 -23700 2.8721 3.7511 -0.25784 4.2363e+05 2024-05-17 21:56:06,463 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.353119 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:56:12,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 98.283 -12864 10772 -23636 -23636 2.873 3.7539 -0.25815 4.2381e+05 2024-05-17 21:56:47,164 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.335139 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:56:52,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237800 47560 100.18 -12572 10980 -23552 -23552 2.8749 3.758 -0.25979 4.2402e+05 2024-05-17 21:57:27,327 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.350761 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:57:33,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237900 47580 98.497 -12783 10795 -23578 -23578 2.8764 3.7616 -0.26131 4.2419e+05 2024-05-17 21:58:06,957 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.364734 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:58:12,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 100.3 -12665 10993 -23658 -23658 2.8782 3.766 -0.25906 4.2436e+05 2024-05-17 21:58:48,790 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.336339 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:58:54,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238100 47620 100.55 -12692 11020 -23712 -23712 2.8802 3.7699 -0.25895 4.2452e+05 2024-05-17 21:59:29,062 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.352270 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 21:59:33,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238200 47640 100.54 -12645 11019 -23664 -23664 2.8843 3.7751 -0.25971 4.2472e+05 2024-05-17 22:00:07,715 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.331789 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 22:00:13,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238300 47660 102.16 -12315 11197 -23512 -23512 2.8861 3.7784 -0.26219 4.2496e+05 2024-05-17 22:00:49,605 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.356121 Performance: 42.291 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:00:53,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238400 47680 99.477 -12666 10903 -23569 -23569 2.887 3.7826 -0.26316 4.2514e+05 2024-05-17 22:01:29,268 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.350339 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 22:01:36,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 99.884 -12899 10947 -23846 -23846 2.8893 3.7856 -0.26312 4.2527e+05 2024-05-17 22:02:10,168 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.356053 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 22:02:15,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 101.41 -12605 11114 -23719 -23719 2.8918 3.7892 -0.26428 4.2547e+05 2024-05-17 22:02:50,987 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.330486 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 22:02:57,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238700 47740 100.03 -12733 10963 -23696 -23696 2.894 3.7929 -0.26405 4.2564e+05 2024-05-17 22:03:32,910 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.350896 Performance: 42.291 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:03:40,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238800 47760 101.16 -12639 11087 -23727 -23727 2.8942 3.7967 -0.26499 4.2583e+05 2024-05-17 22:04:17,843 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.375233 Performance: 42.289 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:04:22,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238900 47780 101.69 -12647 11145 -23792 -23792 2.8957 3.8008 -0.26522 4.2596e+05 2024-05-17 22:04:56,749 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.332634 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:05:03,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 100.35 -12714 10999 -23713 -23713 2.8979 3.8043 -0.26495 4.2615e+05 2024-05-17 22:05:36,360 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.332451 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:05:41,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239100 47820 101.42 -12520 11116 -23635 -23635 2.8992 3.8059 -0.26461 4.2637e+05 2024-05-17 22:06:15,850 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.352767 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 22:06:21,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239200 47840 99.452 -12714 10900 -23614 -23614 2.9009 3.8084 -0.26455 4.2655e+05 2024-05-17 22:06:55,912 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.339646 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 22:07:02,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239300 47860 101.54 -12571 11129 -23699 -23699 2.9024 3.8124 -0.26512 4.2669e+05 2024-05-17 22:07:37,512 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.358705 Performance: 42.291 ns/day 0.567 hours/ns 2.447 steps/s 2024-05-17 22:07:44,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239400 47880 101.26 -12601 11099 -23699 -23699 2.9028 3.8158 -0.26592 4.2684e+05 2024-05-17 22:08:19,282 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.384121 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:08:28,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 98.603 -12992 10807 -23799 -23799 2.9055 3.8182 -0.26535 4.2698e+05 2024-05-17 22:09:02,012 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.343405 Performance: 42.290 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:09:24,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239600 47920 99.309 -12807 10884 -23691 -23691 2.9073 3.8241 -0.26501 4.272e+05 2024-05-17 22:09:58,902 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.329650 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:10:09,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239700 47940 100.38 -12952 11002 -23954 -23954 2.9111 3.8281 -0.2652 4.2733e+05 2024-05-17 22:10:42,773 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.350841 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:10:50,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239800 47960 100.33 -12887 10996 -23883 -23883 2.9123 3.8327 -0.26405 4.2754e+05 2024-05-17 22:11:24,318 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:00.340416 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:11:31,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239900 47980 99.047 -12930 10856 -23785 -23785 2.9137 3.836 -0.26563 4.2769e+05 2024-05-17 22:12:05,999 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.338100 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:12:11,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240000 48000 100.54 -12968 11020 -23987 -23987 2.9146 3.8428 -0.26606 4.2788e+05 2024-05-17 22:12:46,271 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.333726 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:12:52,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 98.603 -12899 10807 -23706 -23706 2.9161 3.8472 -0.26725 4.2808e+05 2024-05-17 22:13:26,052 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.353061 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:13:31,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240200 48040 99.489 -13044 10904 -23948 -23948 2.9179 3.8521 -0.26672 4.2822e+05 2024-05-17 22:14:05,932 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.334398 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:14:10,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 99.893 -12908 10948 -23857 -23857 2.9204 3.856 -0.26588 4.2842e+05 2024-05-17 22:14:46,919 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.357986 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:14:55,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240400 48080 101.24 -12709 11096 -23806 -23806 2.9213 3.8601 -0.26702 4.2859e+05 2024-05-17 22:15:29,377 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.328703 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:15:36,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 102.08 -12681 11188 -23869 -23869 2.9225 3.8644 -0.26779 4.2874e+05 2024-05-17 22:16:11,260 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.356154 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:16:16,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240600 48120 101.34 -12815 11107 -23922 -23922 2.9241 3.8699 -0.26826 4.2889e+05 2024-05-17 22:16:51,601 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.346146 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:16:57,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240700 48140 100.32 -12820 10995 -23815 -23815 2.9245 3.8761 -0.26868 4.291e+05 2024-05-17 22:17:32,671 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.355100 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:17:38,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 100.51 -12972 11016 -23988 -23988 2.9274 3.8818 -0.2688 4.2928e+05 2024-05-17 22:18:13,192 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.328159 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:18:20,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240900 48180 99.133 -12927 10865 -23792 -23792 2.9319 3.8866 -0.27028 4.2952e+05 2024-05-17 22:18:55,410 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.359758 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:19:02,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 99.819 -12758 10940 -23698 -23698 2.9326 3.8907 -0.2695 4.2972e+05 2024-05-17 22:19:36,613 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.349954 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:19:42,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241100 48220 99.946 -13071 10954 -24025 -24025 2.9347 3.8945 -0.26933 4.2984e+05 2024-05-17 22:20:17,538 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.351329 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:20:23,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 101.11 -12953 11081 -24034 -24034 2.9357 3.899 -0.26824 4.3005e+05 2024-05-17 22:20:58,332 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.336094 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:21:04,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241300 48260 100.25 -12849 10988 -23837 -23837 2.9369 3.9014 -0.26871 4.3029e+05 2024-05-17 22:21:40,753 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.372821 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:21:57,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241400 48280 101.23 -12901 11095 -23995 -23995 2.9399 3.9038 -0.26925 4.3046e+05 2024-05-17 22:22:32,169 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.350939 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:22:40,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 99.931 -13198 10953 -24151 -24151 2.941 3.9072 -0.26994 4.3066e+05 2024-05-17 22:23:14,050 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.360939 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:23:18,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241600 48320 99.191 -13158 10871 -24029 -24029 2.9423 3.9126 -0.27314 4.3085e+05 2024-05-17 22:23:54,386 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.328495 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:24:00,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241700 48340 101.19 -12827 11091 -23918 -23918 2.9441 3.915 -0.2743 4.3103e+05 2024-05-17 22:24:34,179 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.370777 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:24:38,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241800 48360 101.23 -12872 11095 -23967 -23967 2.9459 3.9195 -0.27462 4.3119e+05 2024-05-17 22:25:14,671 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.350179 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:25:19,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241900 48380 99.973 -13069 10957 -24026 -24026 2.9462 3.9228 -0.27621 4.3134e+05 2024-05-17 22:25:53,796 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.343820 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:25:59,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 100.14 -13033 10976 -24009 -24009 2.948 3.9273 -0.27743 4.3153e+05 2024-05-17 22:26:34,594 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.330301 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:26:39,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242100 48420 98.933 -13038 10843 -23881 -23881 2.9501 3.9318 -0.27605 4.3169e+05 2024-05-17 22:27:15,794 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.343658 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:27:21,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242200 48440 100.18 -12930 10980 -23909 -23909 2.9525 3.937 -0.27821 4.3189e+05 2024-05-17 22:27:54,445 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.342151 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:28:03,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242300 48460 99.771 -13214 10935 -24149 -24149 2.9554 3.9415 -0.27899 4.32e+05 2024-05-17 22:28:37,852 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.362713 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:28:46,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242400 48480 101.43 -12780 11117 -23897 -23897 2.958 3.9443 -0.27967 4.3223e+05 2024-05-17 22:29:21,190 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.332354 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:29:26,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 98.473 -13030 10793 -23823 -23823 2.9593 3.9477 -0.28199 4.324e+05 2024-05-17 22:30:03,275 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.378969 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:30:10,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242600 48520 100.52 -13104 11017 -24121 -24121 2.9599 3.9522 -0.28273 4.3256e+05 2024-05-17 22:30:44,494 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.348535 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:30:51,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242700 48540 99.891 -13152 10948 -24100 -24100 2.963 3.9576 -0.28396 4.3276e+05 2024-05-17 22:31:24,400 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.332212 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:31:30,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242800 48560 99.535 -13280 10909 -24189 -24189 2.965 3.9619 -0.28623 4.3296e+05 2024-05-17 22:32:04,265 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.329928 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:32:14,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 101.15 -12798 11086 -23884 -23884 2.9689 3.9643 -0.28677 4.3313e+05 2024-05-17 22:32:48,962 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.351616 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:32:54,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243000 48600 100.21 -13075 10984 -24059 -24059 2.9683 3.9671 -0.28662 4.3331e+05 2024-05-17 22:33:28,816 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.340157 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:33:34,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 98.427 -13337 10788 -24125 -24125 2.9683 3.9718 -0.28834 4.3348e+05 2024-05-17 22:34:08,461 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.335457 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:34:15,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243200 48640 100.43 -12927 11007 -23933 -23933 2.9692 3.9742 -0.28987 4.3366e+05 2024-05-17 22:34:50,329 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.331470 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:34:55,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243300 48660 99.847 -12733 10943 -23677 -23677 2.9683 3.9787 -0.29038 4.3385e+05 2024-05-17 22:35:31,706 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.348921 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:35:36,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243400 48680 101.7 -12871 11146 -24017 -24017 2.9701 3.983 -0.28962 4.3399e+05 2024-05-17 22:36:12,164 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.369375 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:36:19,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243500 48700 101.28 -12974 11101 -24075 -24075 2.9695 3.9863 -0.29235 4.3414e+05 2024-05-17 22:36:53,099 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.344234 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:36:58,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243600 48720 100.09 -12974 10970 -23944 -23944 2.9703 3.9887 -0.29171 4.3438e+05 2024-05-17 22:37:32,393 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.328896 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:37:38,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243700 48740 100.58 -12867 11023 -23890 -23890 2.9723 3.9921 -0.2912 4.3457e+05 2024-05-17 22:38:12,116 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.354531 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:38:18,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243800 48760 99.365 -13144 10891 -24035 -24035 2.9734 3.9956 -0.29228 4.3477e+05 2024-05-17 22:38:52,089 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.331286 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:38:58,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243900 48780 100.63 -12635 11029 -23664 -23664 2.9749 3.9992 -0.29232 4.3502e+05 2024-05-17 22:39:32,836 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.352939 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:39:43,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 100.27 -12903 10990 -23893 -23893 2.9757 4.0035 -0.29383 4.3515e+05 2024-05-17 22:40:16,351 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.327853 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:40:21,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244100 48820 99.302 -13012 10884 -23896 -23896 2.9792 4.007 -0.29385 4.3532e+05 2024-05-17 22:40:56,611 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.353545 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:41:02,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244200 48840 99.024 -13045 10853 -23898 -23898 2.9812 4.011 -0.29285 4.3555e+05 2024-05-17 22:41:36,650 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.355647 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 22:41:42,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244300 48860 98.845 -12854 10833 -23688 -23688 2.9835 4.0145 -0.29126 4.357e+05 2024-05-17 22:42:15,993 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.345286 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:42:21,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244400 48880 99.286 -12868 10882 -23750 -23750 2.9859 4.018 -0.29225 4.3593e+05 2024-05-17 22:42:55,279 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.354430 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:43:00,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 100.23 -12847 10986 -23833 -23833 2.9873 4.0227 -0.29295 4.3609e+05 2024-05-17 22:43:35,103 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.328566 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:43:40,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244600 48920 99.236 -12673 10876 -23550 -23550 2.9874 4.025 -0.29278 4.3627e+05 2024-05-17 22:44:15,420 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.354319 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:44:23,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244700 48940 100.24 -12640 10986 -23626 -23626 2.9889 4.0277 -0.29261 4.3642e+05 2024-05-17 22:44:56,998 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.336464 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:45:01,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244800 48960 100.55 -12727 11020 -23747 -23747 2.9931 4.0317 -0.29365 4.3656e+05 2024-05-17 22:45:39,434 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.333117 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:45:44,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244900 48980 98.76 -13116 10824 -23940 -23940 2.9948 4.0343 -0.29525 4.3676e+05 2024-05-17 22:46:19,649 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.362413 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:46:25,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245000 49000 99.896 -12987 10949 -23936 -23936 2.9946 4.0402 -0.29623 4.3692e+05 2024-05-17 22:47:01,312 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.387084 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:47:08,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245100 49020 99.891 -13198 10948 -24146 -24146 2.9952 4.0415 -0.29754 4.3709e+05 2024-05-17 22:47:42,062 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.344012 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:47:48,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245200 49040 100.56 -12979 11022 -24001 -24001 2.9947 4.047 -0.29874 4.3731e+05 2024-05-17 22:48:21,844 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.327426 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:48:27,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245300 49060 101.08 -13039 11078 -24117 -24117 2.9981 4.0518 -0.29899 4.3747e+05 2024-05-17 22:49:04,224 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.341224 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:49:09,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245400 49080 100.18 -13284 10980 -24264 -24264 2.9996 4.057 -0.29964 4.3766e+05 2024-05-17 22:49:43,238 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.355101 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:49:48,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 101.37 -12985 11110 -24095 -24095 3.0009 4.061 -0.30014 4.3785e+05 2024-05-17 22:50:23,096 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.335709 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:50:28,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245600 49120 100.75 -12795 11043 -23837 -23837 3.0035 4.0648 -0.29868 4.3805e+05 2024-05-17 22:51:01,396 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.335596 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:51:08,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245700 49140 98.656 -13229 10813 -24042 -24042 3.0064 4.0678 -0.29884 4.3819e+05 2024-05-17 22:51:42,695 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.328277 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:51:48,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245800 49160 100.36 -13082 11000 -24082 -24082 3.0086 4.0706 -0.29857 4.3835e+05 2024-05-17 22:52:22,201 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.341996 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:52:27,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245900 49180 99.522 -13343 10908 -24250 -24250 3.0104 4.0742 -0.29857 4.3852e+05 2024-05-17 22:53:04,001 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.333327 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:53:10,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246000 49200 100.86 -12851 11054 -23904 -23904 3.0116 4.0757 -0.29849 4.3873e+05 2024-05-17 22:53:43,513 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.352306 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:53:49,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 100.7 -12844 11037 -23881 -23881 3.0154 4.0765 -0.30005 4.3892e+05 2024-05-17 22:54:24,345 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.347824 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:54:29,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246200 49240 100.35 -12968 10999 -23967 -23967 3.0167 4.0803 -0.29951 4.3909e+05 2024-05-17 22:55:05,697 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.335660 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:55:11,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 99.021 -12864 10853 -23716 -23716 3.019 4.0846 -0.30124 4.3932e+05 2024-05-17 22:55:45,757 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.332245 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:55:52,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246400 49280 99.204 -13088 10873 -23961 -23961 3.0203 4.0891 -0.30087 4.3945e+05 2024-05-17 22:56:27,303 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.352528 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:56:33,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 100.34 -12774 10997 -23771 -23771 3.0233 4.0911 -0.30192 4.3962e+05 2024-05-17 22:57:06,778 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.357930 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:57:13,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246600 49320 100.25 -12818 10988 -23805 -23805 3.0252 4.095 -0.30236 4.3983e+05 2024-05-17 22:57:47,718 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.333641 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:57:53,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246700 49340 100.6 -12894 11026 -23920 -23920 3.0273 4.0977 -0.30354 4.3997e+05 2024-05-17 22:58:27,635 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.368366 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:58:32,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 100.26 -12693 10988 -23681 -23681 3.0312 4.1015 -0.30299 4.402e+05 2024-05-17 22:59:05,850 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.328331 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 22:59:21,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 100.92 -12618 11061 -23679 -23679 3.0335 4.1055 -0.30272 4.4039e+05 2024-05-17 22:59:55,917 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.343322 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-17 23:00:19,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 98.761 -12934 10824 -23759 -23759 3.0355 4.1091 -0.30653 4.406e+05 2024-05-17 23:00:53,191 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.327161 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:01:01,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247100 49420 100.64 -12771 11030 -23802 -23802 3.0351 4.1115 -0.30825 4.4076e+05 2024-05-17 23:01:35,977 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.327192 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:01:42,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 99.971 -12677 10957 -23634 -23634 3.0359 4.1157 -0.30981 4.4092e+05 2024-05-17 23:02:24,106 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:02.309053 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:02:30,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247300 49460 98.865 -13129 10836 -23964 -23964 3.0374 4.1192 -0.31221 4.4109e+05 2024-05-17 23:03:05,236 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.342306 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:03:10,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247400 49480 100.7 -12811 11037 -23848 -23848 3.0381 4.1245 -0.313 4.4129e+05 2024-05-17 23:03:44,999 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.343259 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:03:50,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247500 49500 99.34 -12849 10888 -23737 -23737 3.0394 4.1287 -0.31175 4.4147e+05 2024-05-17 23:04:24,699 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.373019 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:04:29,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247600 49520 99.727 -12700 10930 -23630 -23630 3.0421 4.1322 -0.31293 4.4163e+05 2024-05-17 23:05:04,861 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.383649 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:05:10,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 100.6 -12642 11025 -23668 -23668 3.043 4.1349 -0.31425 4.4183e+05 2024-05-17 23:05:44,533 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.339189 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:05:49,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247800 49560 99.724 -12863 10930 -23793 -23793 3.0442 4.1376 -0.31472 4.4199e+05 2024-05-17 23:06:24,188 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.332103 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:06:30,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247900 49580 100.96 -12820 11065 -23885 -23885 3.046 4.1412 -0.31293 4.4214e+05 2024-05-17 23:07:03,919 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.358798 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:07:09,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 100.14 -12735 10975 -23710 -23710 3.0474 4.1447 -0.31316 4.4235e+05 2024-05-17 23:07:44,115 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.333081 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:07:49,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248100 49620 99.886 -12718 10948 -23665 -23665 3.0488 4.148 -0.3139 4.4251e+05 2024-05-17 23:08:24,695 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.346542 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:08:30,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 100.3 -12569 10994 -23563 -23563 3.051 4.1498 -0.31219 4.4272e+05 2024-05-17 23:09:03,424 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.334577 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:09:13,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248300 49660 100.1 -12786 10971 -23758 -23758 3.0526 4.1534 -0.31457 4.429e+05 2024-05-17 23:09:50,570 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.343877 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:10:02,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 99.601 -12970 10916 -23887 -23887 3.0555 4.1557 -0.31487 4.4306e+05 2024-05-17 23:10:36,280 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.331851 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:10:43,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 100.91 -12683 11060 -23743 -23743 3.0585 4.1594 -0.31566 4.4326e+05 2024-05-17 23:11:16,736 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.346804 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:11:23,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248600 49720 99.03 -13030 10854 -23883 -23883 3.0619 4.1615 -0.3167 4.4343e+05 2024-05-17 23:11:57,276 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.327459 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:12:03,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248700 49740 98.13 -13204 10755 -23959 -23959 3.0635 4.1643 -0.31956 4.4366e+05 2024-05-17 23:12:39,095 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.385788 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:12:46,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248800 49760 100.49 -12933 11014 -23947 -23947 3.0665 4.1678 -0.3188 4.4379e+05 2024-05-17 23:13:19,467 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.334187 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:13:34,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248900 49780 99.912 -12863 10950 -23814 -23814 3.0689 4.1716 -0.32063 4.4401e+05 2024-05-17 23:14:08,618 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.331507 Performance: 42.262 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-17 23:14:31,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 98.81 -13271 10830 -24101 -24101 3.0697 4.175 -0.32248 4.4419e+05 2024-05-17 23:15:05,819 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.334811 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:15:33,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249100 49820 99.442 -13171 10899 -24070 -24070 3.0707 4.1797 -0.32341 4.4435e+05 2024-05-17 23:16:07,373 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.333658 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:16:13,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249200 49840 100.28 -13167 10991 -24157 -24157 3.071 4.1846 -0.32417 4.4453e+05 2024-05-17 23:16:48,967 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.346793 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:16:56,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 99.513 -12988 10907 -23895 -23895 3.0737 4.1888 -0.32343 4.4476e+05 2024-05-17 23:17:29,713 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.336888 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:17:36,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249400 49880 100.74 -12955 11042 -23997 -23997 3.0748 4.1916 -0.32506 4.4494e+05 2024-05-17 23:18:11,533 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.357742 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:18:17,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 100.75 -13007 11042 -24049 -24049 3.0785 4.1938 -0.32581 4.4514e+05 2024-05-17 23:18:56,494 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.351083 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:19:14,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249600 49920 98.634 -13178 10810 -23988 -23988 3.0793 4.1964 -0.32678 4.4536e+05 2024-05-17 23:19:47,803 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.330532 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:19:55,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249700 49940 100.01 -12953 10961 -23914 -23914 3.0833 4.1992 -0.32809 4.4549e+05 2024-05-17 23:20:30,270 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.342711 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:20:36,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249800 49960 100.11 -13136 10972 -24108 -24108 3.084 4.2016 -0.32817 4.4564e+05 2024-05-17 23:21:09,195 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.327754 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:21:15,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249900 49980 101.35 -12962 11108 -24070 -24070 3.086 4.2042 -0.32867 4.4583e+05 2024-05-17 23:21:48,750 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.334628 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:21:54,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 99.537 -13313 10909 -24222 -24222 3.0866 4.2072 -0.32861 4.4599e+05 2024-05-17 23:22:27,774 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.346071 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:22:34,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250100 50020 100.4 -13016 11005 -24020 -24020 3.0895 4.2119 -0.32818 4.4622e+05 2024-05-17 23:23:10,853 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.330695 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:23:20,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 100.99 -13011 11069 -24079 -24079 3.0913 4.2161 -0.32754 4.4642e+05 2024-05-17 23:23:54,565 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.369882 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:24:01,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250300 50060 100.01 -12980 10961 -23940 -23940 3.0935 4.2184 -0.32594 4.4658e+05 2024-05-17 23:24:35,490 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.328751 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:24:44,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250400 50080 98.351 -13197 10779 -23977 -23977 3.0956 4.2214 -0.32672 4.4682e+05 2024-05-17 23:25:20,108 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.372900 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:25:26,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250500 50100 99.155 -13130 10868 -23998 -23998 3.0982 4.2259 -0.32787 4.4695e+05 2024-05-17 23:26:00,913 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.355104 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:26:06,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250600 50120 100.87 -12812 11055 -23868 -23868 3.0991 4.2291 -0.32962 4.4715e+05 2024-05-17 23:26:40,294 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.347111 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:26:45,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 100.71 -12791 11038 -23829 -23829 3.102 4.2323 -0.32897 4.4732e+05 2024-05-17 23:27:20,388 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.349791 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:27:27,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250800 50160 101.72 -12572 11148 -23720 -23720 3.1039 4.2345 -0.32844 4.4753e+05 2024-05-17 23:28:01,550 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.332225 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:28:09,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250900 50180 99.965 -12909 10956 -23866 -23866 3.1067 4.237 -0.32966 4.477e+05 2024-05-17 23:28:43,626 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.347751 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:28:49,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 99.877 -13128 10947 -24074 -24074 3.1082 4.2426 -0.33049 4.4786e+05 2024-05-17 23:29:22,980 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.353036 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:29:28,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251100 50220 100.22 -13157 10984 -24141 -24141 3.1111 4.245 -0.33139 4.4802e+05 2024-05-17 23:30:03,511 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.332398 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:30:09,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251200 50240 98.961 -12979 10846 -23825 -23825 3.1146 4.2488 -0.33267 4.4825e+05 2024-05-17 23:30:42,662 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.327758 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:30:52,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251300 50260 99.254 -12929 10878 -23808 -23808 3.1183 4.2509 -0.33183 4.4844e+05 2024-05-17 23:31:29,219 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.329395 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:31:37,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 101.16 -12572 11087 -23659 -23659 3.1199 4.2561 -0.33185 4.4864e+05 2024-05-17 23:32:12,195 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.352786 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:32:17,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 99.245 -13036 10877 -23913 -23913 3.1196 4.2611 -0.33233 4.4883e+05 2024-05-17 23:32:51,727 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.326697 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:33:00,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251600 50320 100.37 -12717 11001 -23718 -23718 3.121 4.2657 -0.33229 4.4902e+05 2024-05-17 23:33:34,474 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.334488 Performance: 42.237 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:33:39,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 100.13 -12594 10975 -23569 -23569 3.1225 4.271 -0.33377 4.4921e+05 2024-05-17 23:34:12,641 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.330572 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:34:18,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 100.57 -12600 11023 -23623 -23623 3.1238 4.2732 -0.33467 4.4936e+05 2024-05-17 23:34:53,205 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.332773 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:34:58,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251900 50380 100.91 -12588 11060 -23648 -23648 3.1244 4.2765 -0.33557 4.4951e+05 2024-05-17 23:35:31,998 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.345978 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:35:36,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 99.692 -12694 10926 -23620 -23620 3.1254 4.2807 -0.33613 4.4971e+05 2024-05-17 23:36:11,604 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.354849 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:36:17,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252100 50420 100.01 -12593 10961 -23554 -23554 3.1257 4.2847 -0.33621 4.4987e+05 2024-05-17 23:36:51,348 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.328553 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:36:57,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252200 50440 100.36 -12738 10999 -23737 -23737 3.1264 4.2865 -0.33724 4.5007e+05 2024-05-17 23:37:30,560 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.357776 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:37:36,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252300 50460 101.05 -12497 11076 -23573 -23573 3.1287 4.2901 -0.33707 4.5028e+05 2024-05-17 23:38:11,162 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.330945 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:38:16,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 101 -12716 11070 -23786 -23786 3.1293 4.2951 -0.33662 4.5044e+05 2024-05-17 23:38:54,122 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.380208 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:39:00,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252500 50500 100.47 -12625 11012 -23637 -23637 3.13 4.2965 -0.33777 4.5068e+05 2024-05-17 23:39:35,430 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.382069 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:39:41,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 100.11 -12456 10972 -23429 -23429 3.1311 4.2994 -0.33952 4.5085e+05 2024-05-17 23:40:15,428 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.332176 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:40:23,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252700 50540 99.34 -12639 10888 -23527 -23527 3.1312 4.3034 -0.33808 4.5106e+05 2024-05-17 23:40:57,364 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.351720 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:41:04,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252800 50560 99.783 -12415 10936 -23352 -23352 3.1319 4.3065 -0.33888 4.5125e+05 2024-05-17 23:41:38,218 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.352285 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:41:47,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 100.07 -12504 10968 -23472 -23472 3.1321 4.3098 -0.33966 4.514e+05 2024-05-17 23:42:22,950 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.334773 Performance: 42.238 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:42:28,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 99.619 -12392 10918 -23311 -23311 3.1332 4.3145 -0.34044 4.5156e+05 2024-05-17 23:43:02,299 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.350784 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:43:07,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253100 50620 99.063 -12741 10857 -23598 -23598 3.1327 4.3209 -0.34011 4.5175e+05 2024-05-17 23:43:42,156 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.335119 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:43:47,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253200 50640 100.18 -12534 10980 -23514 -23514 3.1334 4.323 -0.34017 4.5191e+05 2024-05-17 23:44:21,837 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.353500 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:44:28,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253300 50660 98.788 -12719 10827 -23546 -23546 3.134 4.3285 -0.34255 4.5205e+05 2024-05-17 23:45:02,085 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.334718 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:45:06,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253400 50680 100.19 -12695 10981 -23676 -23676 3.1344 4.3329 -0.34322 4.5223e+05 2024-05-17 23:45:42,259 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.381719 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:45:47,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253500 50700 99.517 -12715 10907 -23622 -23622 3.1345 4.337 -0.34459 4.5236e+05 2024-05-17 23:46:21,211 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.333721 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:46:26,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253600 50720 99.645 -12729 10921 -23650 -23650 3.1371 4.3422 -0.34539 4.5253e+05 2024-05-17 23:47:00,925 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.339522 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:47:09,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253700 50740 99.552 -12488 10911 -23399 -23399 3.139 4.348 -0.34598 4.5275e+05 2024-05-17 23:47:42,561 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.331121 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:47:51,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253800 50760 100.43 -12561 11008 -23569 -23569 3.1403 4.3521 -0.34642 4.5289e+05 2024-05-17 23:48:25,613 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.353993 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-17 23:48:31,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253900 50780 99.518 -12707 10907 -23614 -23614 3.1405 4.358 -0.34851 4.5306e+05 2024-05-17 23:49:04,717 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.330576 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:49:10,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 100.48 -12640 11013 -23654 -23654 3.1408 4.3625 -0.34924 4.5324e+05 2024-05-17 23:49:44,494 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.347970 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:49:50,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254100 50820 100.21 -12740 10983 -23723 -23723 3.1407 4.3664 -0.3497 4.5339e+05 2024-05-17 23:50:26,483 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.329966 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:50:31,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254200 50840 100.79 -12585 11047 -23632 -23632 3.1425 4.3694 -0.35065 4.5356e+05 2024-05-17 23:51:07,874 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.354636 Performance: 42.241 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:51:14,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254300 50860 99.232 -12633 10876 -23509 -23509 3.1424 4.3746 -0.35191 4.5378e+05 2024-05-17 23:51:47,666 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.336175 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:51:53,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254400 50880 99.537 -12853 10909 -23763 -23763 3.144 4.3785 -0.35255 4.5394e+05 2024-05-17 23:52:27,892 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.336337 Performance: 42.242 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:52:33,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254500 50900 99.054 -12937 10856 -23793 -23793 3.146 4.3809 -0.35362 4.5412e+05 2024-05-17 23:53:07,157 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.452966 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:53:12,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254600 50920 99.631 -12684 10920 -23604 -23604 3.1461 4.3843 -0.35425 4.5428e+05 2024-05-17 23:53:46,315 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.333211 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:53:52,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254700 50940 100.16 -12482 10978 -23460 -23460 3.1467 4.3883 -0.35636 4.5447e+05 2024-05-17 23:54:25,710 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.360725 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:54:32,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254800 50960 99.753 -12929 10933 -23862 -23862 3.1479 4.3914 -0.357 4.5458e+05 2024-05-17 23:55:06,510 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.330110 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:55:12,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254900 50980 99.455 -13122 10900 -24022 -24022 3.1473 4.3953 -0.35617 4.5477e+05 2024-05-17 23:55:46,652 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.342621 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:55:52,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255000 51000 99.737 -12914 10931 -23845 -23845 3.1484 4.3978 -0.35752 4.5496e+05 2024-05-17 23:56:26,917 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.347467 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:56:32,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255100 51020 101.67 -12802 11143 -23946 -23946 3.1494 4.4005 -0.35798 4.5517e+05 2024-05-17 23:57:06,395 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.373222 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:57:14,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255200 51040 99.866 -12923 10945 -23869 -23869 3.1505 4.4037 -0.35709 4.5537e+05 2024-05-17 23:57:48,499 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.327843 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:57:58,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255300 51060 98.886 -13137 10838 -23975 -23975 3.1521 4.4074 -0.35775 4.5555e+05 2024-05-17 23:58:33,209 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.341230 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:58:40,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255400 51080 99.919 -12870 10951 -23821 -23821 3.1541 4.41 -0.35753 4.5573e+05 2024-05-17 23:59:13,566 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.335796 Performance: 42.243 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:59:19,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 100.86 -12641 11054 -23695 -23695 3.1565 4.4133 -0.35808 4.5594e+05 2024-05-17 23:59:53,790 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.332073 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-17 23:59:59,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 101.04 -12797 11074 -23871 -23871 3.1571 4.4177 -0.35872 4.5608e+05 2024-05-18 00:00:32,912 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.345922 Performance: 42.244 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:00:37,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255700 51140 97.206 -13199 10654 -23853 -23853 3.1583 4.4218 -0.36029 4.5628e+05 2024-05-18 00:01:11,878 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.333583 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:01:16,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255800 51160 99.788 -13000 10937 -23937 -23937 3.1609 4.427 -0.36055 4.5642e+05 2024-05-18 00:01:51,750 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.381090 Performance: 42.245 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:01:57,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255900 51180 100.79 -12777 11046 -23824 -23824 3.1622 4.4298 -0.36166 4.5665e+05 2024-05-18 00:02:31,454 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.334837 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:02:35,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 97.723 -13052 10711 -23762 -23762 3.1652 4.4334 -0.36124 4.5683e+05 2024-05-18 00:03:10,696 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.349228 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:03:17,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256100 51220 99.654 -12915 10922 -23838 -23838 3.1658 4.4381 -0.36213 4.57e+05 2024-05-18 00:03:51,046 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.334346 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:03:57,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256200 51240 100.03 -12939 10964 -23903 -23903 3.168 4.4414 -0.36295 4.572e+05 2024-05-18 00:04:33,097 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.328881 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:04:39,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 100.63 -12785 11029 -23814 -23814 3.1673 4.4457 -0.36406 4.5735e+05 2024-05-18 00:05:14,639 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.380107 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:05:19,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256400 51280 99.351 -12906 10889 -23795 -23795 3.168 4.4487 -0.36297 4.5753e+05 2024-05-18 00:05:53,566 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.333960 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:05:58,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 100.4 -12642 11004 -23646 -23646 3.1685 4.4538 -0.36327 4.5773e+05 2024-05-18 00:06:33,258 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.355663 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:06:39,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256600 51320 99.081 -13109 10859 -23968 -23968 3.1695 4.4577 -0.36269 4.5793e+05 2024-05-18 00:07:12,476 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.337926 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:07:17,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256700 51340 98.83 -13129 10832 -23961 -23961 3.1693 4.4605 -0.3632 4.5813e+05 2024-05-18 00:07:53,028 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.359398 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:08:00,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256800 51360 99.918 -13056 10951 -24007 -24007 3.1705 4.4639 -0.36413 4.583e+05 2024-05-18 00:08:33,208 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.332545 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:08:37,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 98.755 -13332 10824 -24156 -24156 3.171 4.4684 -0.36505 4.5849e+05 2024-05-18 00:09:12,336 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.342077 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:09:18,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 100.41 -12827 11005 -23831 -23831 3.1706 4.4746 -0.36492 4.5868e+05 2024-05-18 00:09:51,968 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.334178 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:09:57,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257100 51420 100.62 -12884 11028 -23912 -23912 3.1712 4.479 -0.36332 4.5887e+05 2024-05-18 00:10:32,314 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.330476 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:10:37,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257200 51440 100.31 -12926 10994 -23919 -23919 3.1705 4.4842 -0.36545 4.5909e+05 2024-05-18 00:11:12,715 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.373099 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:11:18,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257300 51460 101.22 -12842 11093 -23936 -23936 3.172 4.4877 -0.366 4.5928e+05 2024-05-18 00:11:52,365 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.338798 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:11:58,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257400 51480 100.77 -13002 11044 -24047 -24047 3.1744 4.4919 -0.36642 4.5944e+05 2024-05-18 00:12:32,913 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.343403 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:12:40,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257500 51500 101.58 -12760 11133 -23893 -23893 3.1756 4.4966 -0.36507 4.5961e+05 2024-05-18 00:13:14,039 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.352743 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:13:19,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257600 51520 100.85 -13053 11053 -24106 -24106 3.1784 4.5014 -0.36705 4.5976e+05 2024-05-18 00:13:54,140 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.330128 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:13:59,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257700 51540 100.61 -12850 11027 -23877 -23877 3.182 4.5054 -0.36772 4.6e+05 2024-05-18 00:14:33,244 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.338716 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:14:38,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257800 51560 98.891 -13063 10839 -23901 -23901 3.1842 4.5084 -0.37 4.6018e+05 2024-05-18 00:15:12,621 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.328521 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:15:18,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257900 51580 99.721 -12982 10930 -23912 -23912 3.1867 4.5125 -0.36857 4.6035e+05 2024-05-18 00:15:52,433 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.352147 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:15:57,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258000 51600 100.68 -12723 11035 -23757 -23757 3.1894 4.517 -0.37023 4.6057e+05 2024-05-18 00:16:32,594 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.339719 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:16:38,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 101.06 -12753 11077 -23829 -23829 3.1919 4.5212 -0.3709 4.6074e+05 2024-05-18 00:17:12,725 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.364268 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:17:19,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258200 51640 99.591 -12876 10915 -23791 -23791 3.1937 4.5245 -0.37035 4.609e+05 2024-05-18 00:17:53,644 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.345029 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:17:59,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258300 51660 100.51 -12629 11016 -23644 -23644 3.1965 4.5274 -0.37175 4.6106e+05 2024-05-18 00:18:33,981 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.330822 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:18:38,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258400 51680 101.1 -12624 11081 -23705 -23705 3.1981 4.5323 -0.37375 4.6122e+05 2024-05-18 00:19:14,179 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.344606 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:19:21,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258500 51700 99.496 -12975 10905 -23880 -23880 3.2005 4.537 -0.37495 4.6139e+05 2024-05-18 00:19:54,802 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.342689 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:20:00,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258600 51720 101.16 -12615 11088 -23702 -23702 3.2034 4.5398 -0.37669 4.616e+05 2024-05-18 00:20:34,978 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.334414 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:20:54,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258700 51740 100.46 -12767 11011 -23778 -23778 3.205 4.5436 -0.37769 4.618e+05 2024-05-18 00:21:27,974 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.332104 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:21:35,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258800 51760 99.952 -12832 10955 -23787 -23787 3.2062 4.5477 -0.37874 4.6195e+05 2024-05-18 00:22:11,136 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.390040 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:22:17,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258900 51780 99.038 -12885 10855 -23740 -23740 3.2058 4.5524 -0.37701 4.6211e+05 2024-05-18 00:22:51,432 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.332584 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:22:56,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259000 51800 101.55 -12586 11130 -23716 -23716 3.206 4.5543 -0.37642 4.6231e+05 2024-05-18 00:23:33,358 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.351917 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:23:39,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259100 51820 101.43 -12536 11117 -23653 -23653 3.2095 4.5566 -0.37652 4.6253e+05 2024-05-18 00:24:14,170 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.333558 Performance: 42.248 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:24:19,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259200 51840 100.19 -12688 10980 -23668 -23668 3.2117 4.5613 -0.37701 4.6271e+05 2024-05-18 00:24:53,044 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.339531 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:24:59,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259300 51860 101.09 -12549 11079 -23628 -23628 3.2124 4.5655 -0.37771 4.6286e+05 2024-05-18 00:25:34,081 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.330313 Performance: 42.249 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:25:39,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259400 51880 100.92 -12893 11060 -23954 -23954 3.2143 4.5681 -0.3788 4.6297e+05 2024-05-18 00:26:13,270 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.353323 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:26:18,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259500 51900 101.93 -12583 11171 -23754 -23754 3.2163 4.5715 -0.38048 4.6315e+05 2024-05-18 00:26:53,281 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.327727 Performance: 42.250 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:26:58,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 100.4 -12883 11004 -23886 -23886 3.2192 4.5736 -0.3828 4.6336e+05 2024-05-18 00:27:32,713 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.342890 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:27:39,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259700 51940 99.516 -13001 10907 -23909 -23909 3.2225 4.5771 -0.38528 4.6355e+05 2024-05-18 00:28:12,833 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.374406 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:28:18,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 99.901 -13192 10949 -24142 -24142 3.2245 4.5795 -0.3872 4.6371e+05 2024-05-18 00:28:52,918 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.333257 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:28:59,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259900 51980 101.2 -12938 11091 -24029 -24029 3.2256 4.5821 -0.38812 4.6394e+05 2024-05-18 00:29:33,771 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.376090 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:29:39,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 99.529 -12923 10908 -23832 -23832 3.227 4.5857 -0.38955 4.6413e+05 2024-05-18 00:30:13,595 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.333862 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:30:20,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260100 52020 100.16 -12938 10978 -23916 -23916 3.2282 4.5879 -0.38924 4.6435e+05 2024-05-18 00:30:55,799 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.372393 Performance: 42.251 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:31:00,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260200 52040 100.12 -12933 10974 -23907 -23907 3.23 4.592 -0.39139 4.6447e+05 2024-05-18 00:31:35,046 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.334389 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:31:40,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 101.37 -12605 11111 -23716 -23716 3.2316 4.5969 -0.39149 4.6469e+05 2024-05-18 00:32:16,014 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.333870 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:32:21,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260400 52080 99.099 -12994 10861 -23856 -23856 3.2353 4.6014 -0.39221 4.6484e+05 2024-05-18 00:32:54,850 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.344356 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:33:02,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260500 52100 100.22 -12872 10985 -23857 -23857 3.2373 4.6032 -0.3921 4.6505e+05 2024-05-18 00:33:36,550 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.332733 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:33:45,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260600 52120 100.37 -12907 11000 -23908 -23908 3.2395 4.6046 -0.39219 4.6524e+05 2024-05-18 00:34:18,972 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.354500 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:34:25,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 99.157 -13318 10868 -24186 -24186 3.244 4.6097 -0.39282 4.6536e+05 2024-05-18 00:34:59,674 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.331011 Performance: 42.252 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:35:05,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260800 52160 99.325 -13250 10886 -24136 -24136 3.2467 4.6151 -0.39254 4.6555e+05 2024-05-18 00:35:38,785 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.342907 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:35:44,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260900 52180 101.78 -12722 11156 -23877 -23877 3.2493 4.6193 -0.39168 4.6574e+05 2024-05-18 00:36:19,223 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.336192 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:36:25,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261000 52200 99.913 -12904 10951 -23854 -23854 3.2506 4.6225 -0.39122 4.6591e+05 2024-05-18 00:36:59,327 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.341121 Performance: 42.253 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:37:04,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261100 52220 99.604 -12841 10917 -23757 -23757 3.2517 4.6262 -0.39006 4.6608e+05 2024-05-18 00:37:38,716 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.334610 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:37:44,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261200 52240 99.953 -12966 10955 -23921 -23921 3.2534 4.6294 -0.39103 4.6624e+05 2024-05-18 00:38:18,243 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.351275 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:38:23,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261300 52260 99.034 -13072 10854 -23926 -23926 3.2543 4.6319 -0.39249 4.6643e+05 2024-05-18 00:38:57,487 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.332622 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:39:05,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261400 52280 100.29 -12810 10992 -23802 -23802 3.2581 4.6331 -0.39313 4.6658e+05 2024-05-18 00:39:39,223 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.328223 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:39:45,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 99.773 -12950 10935 -23885 -23885 3.2619 4.636 -0.39358 4.6678e+05 2024-05-18 00:40:21,275 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.378833 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:40:26,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261600 52320 99.56 -12916 10912 -23828 -23828 3.2622 4.6397 -0.39393 4.6696e+05 2024-05-18 00:40:59,517 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.359719 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:41:05,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261700 52340 98.561 -13009 10802 -23811 -23811 3.2633 4.6409 -0.39393 4.6716e+05 2024-05-18 00:41:39,661 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.332023 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:41:45,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261800 52360 101.27 -12623 11100 -23722 -23722 3.2648 4.6438 -0.39502 4.6735e+05 2024-05-18 00:42:19,765 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.351266 Performance: 42.256 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:42:24,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261900 52380 98.551 -12966 10801 -23767 -23767 3.2673 4.6452 -0.39581 4.6753e+05 2024-05-18 00:42:58,648 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.332775 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:43:04,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 99.708 -12681 10928 -23609 -23609 3.2696 4.6484 -0.39637 4.6772e+05 2024-05-18 00:43:38,003 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.361913 Performance: 42.257 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:43:44,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262100 52420 100.11 -12561 10972 -23533 -23533 3.2717 4.6527 -0.39527 4.6789e+05 2024-05-18 00:44:17,971 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.331096 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:44:23,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 101.53 -12518 11128 -23646 -23646 3.2726 4.6576 -0.39567 4.6806e+05 2024-05-18 00:44:57,835 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.352264 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 00:45:04,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262300 52460 98.398 -12891 10785 -23676 -23676 3.2751 4.6625 -0.39659 4.6825e+05 2024-05-18 00:45:37,900 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.332567 Performance: 42.258 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:45:43,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 99.099 -12471 10861 -23333 -23333 3.2761 4.6661 -0.39597 4.6845e+05 2024-05-18 00:46:18,354 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.382587 Performance: 42.258 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:46:24,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 98.477 -12437 10793 -23230 -23230 3.2788 4.6703 -0.39777 4.6863e+05 2024-05-18 00:46:58,342 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.330942 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:47:04,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262600 52520 99.141 -12722 10866 -23588 -23588 3.2813 4.6745 -0.39907 4.6879e+05 2024-05-18 00:47:39,129 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.351414 Performance: 42.259 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:47:44,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262700 52540 100.38 -12344 11002 -23346 -23346 3.2838 4.6764 -0.40071 4.6897e+05 2024-05-18 00:48:17,941 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.333977 Performance: 42.260 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:48:23,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262800 52560 99.682 -12611 10925 -23536 -23536 3.2861 4.6802 -0.39997 4.6911e+05 2024-05-18 00:48:57,992 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.376062 Performance: 42.260 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:49:03,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262900 52580 99.719 -12517 10929 -23446 -23446 3.2872 4.6844 -0.39968 4.6933e+05 2024-05-18 00:49:37,111 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.343371 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:49:42,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 99.93 -12339 10952 -23292 -23292 3.2908 4.6913 -0.4005 4.6948e+05 2024-05-18 00:50:16,894 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.371174 Performance: 42.261 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:50:22,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263100 52620 99.742 -12419 10932 -23351 -23351 3.2939 4.6945 -0.39857 4.6966e+05 2024-05-18 00:50:55,396 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.332172 Performance: 42.262 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:51:02,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263200 52640 101.01 -12603 11071 -23674 -23674 3.2959 4.6983 -0.3997 4.6984e+05 2024-05-18 00:51:37,213 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.328670 Performance: 42.262 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:51:42,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263300 52660 100.31 -12592 10994 -23586 -23586 3.2973 4.7023 -0.39941 4.7003e+05 2024-05-18 00:52:16,004 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.329240 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:52:21,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263400 52680 100.54 -12403 11020 -23423 -23423 3.2989 4.7047 -0.39887 4.7022e+05 2024-05-18 00:52:56,400 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.377633 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:53:01,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263500 52700 98.471 -12600 10793 -23392 -23392 3.3017 4.7094 -0.39901 4.7039e+05 2024-05-18 00:53:35,272 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.326765 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:53:40,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263600 52720 98.869 -12469 10836 -23305 -23305 3.3041 4.7117 -0.39907 4.7058e+05 2024-05-18 00:54:15,180 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.350474 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:54:20,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263700 52740 100.38 -12410 11002 -23411 -23411 3.3051 4.7149 -0.40048 4.7075e+05 2024-05-18 00:54:54,389 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.333857 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:55:00,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 97.728 -12704 10711 -23415 -23415 3.3088 4.7198 -0.40071 4.709e+05 2024-05-18 00:55:35,221 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.377730 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:55:39,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263900 52780 100.35 -12667 10999 -23666 -23666 3.3114 4.7226 -0.40124 4.7104e+05 2024-05-18 00:56:13,640 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.329293 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:56:18,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 100.46 -12498 11011 -23509 -23509 3.3134 4.7261 -0.40311 4.7127e+05 2024-05-18 00:56:53,398 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.349179 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:56:59,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264100 52820 98.901 -12610 10840 -23450 -23450 3.3154 4.7284 -0.40303 4.7143e+05 2024-05-18 00:57:32,876 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.331519 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:57:37,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 99.616 -12728 10918 -23646 -23646 3.318 4.7321 -0.4028 4.7162e+05 2024-05-18 00:58:11,838 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.357969 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:58:17,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 98.854 -12703 10835 -23538 -23538 3.3215 4.736 -0.40099 4.7183e+05 2024-05-18 00:58:58,581 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.335373 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:59:04,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 99.576 -12886 10914 -23799 -23799 3.3235 4.7377 -0.40002 4.7199e+05 2024-05-18 00:59:39,823 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.380895 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 00:59:46,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264500 52900 98.565 -12754 10803 -23557 -23557 3.3252 4.7431 -0.40145 4.7218e+05 2024-05-18 01:00:20,105 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.356572 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:00:27,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264600 52920 99.038 -12791 10855 -23646 -23646 3.3258 4.7454 -0.40118 4.7236e+05 2024-05-18 01:01:05,861 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.335508 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:01:11,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264700 52940 101.36 -12685 11109 -23793 -23793 3.3276 4.7471 -0.4016 4.7254e+05 2024-05-18 01:01:44,996 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.328886 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:01:50,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264800 52960 98.95 -13018 10845 -23863 -23863 3.3287 4.7496 -0.40311 4.7269e+05 2024-05-18 01:02:25,782 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.357959 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:02:30,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264900 52980 99.465 -13115 10901 -24017 -24017 3.3306 4.753 -0.40315 4.7287e+05 2024-05-18 01:03:04,019 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.356404 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:03:10,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265000 53000 101.01 -12660 11071 -23731 -23731 3.3323 4.7558 -0.40231 4.7305e+05 2024-05-18 01:03:46,107 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.330836 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:03:51,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265100 53020 100.32 -12936 10995 -23931 -23931 3.3325 4.7582 -0.40139 4.7323e+05 2024-05-18 01:04:25,679 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.357474 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:04:30,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265200 53040 99.636 -13026 10920 -23946 -23946 3.3351 4.7617 -0.40178 4.7336e+05 2024-05-18 01:05:04,889 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.338991 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:05:10,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265300 53060 99.127 -12973 10864 -23838 -23838 3.3387 4.7647 -0.40198 4.7355e+05 2024-05-18 01:05:44,431 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.353989 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:05:50,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265400 53080 100.05 -12825 10966 -23791 -23791 3.3403 4.767 -0.40195 4.737e+05 2024-05-18 01:06:24,444 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.330351 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:06:30,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 99.894 -12725 10948 -23673 -23673 3.3427 4.7718 -0.40254 4.7392e+05 2024-05-18 01:07:05,046 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.333053 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:07:10,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265600 53120 100.29 -12753 10992 -23744 -23744 3.3453 4.775 -0.40198 4.741e+05 2024-05-18 01:07:43,656 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.353446 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:07:51,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265700 53140 99.781 -12938 10936 -23875 -23875 3.3472 4.778 -0.40239 4.7427e+05 2024-05-18 01:08:26,601 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.331311 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:08:32,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265800 53160 101.47 -12354 11121 -23475 -23475 3.3508 4.7813 -0.40447 4.7449e+05 2024-05-18 01:09:06,512 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.348160 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:09:12,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265900 53180 99.043 -12864 10855 -23720 -23720 3.3526 4.7845 -0.40715 4.7462e+05 2024-05-18 01:09:45,315 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.330989 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:09:50,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266000 53200 100.46 -12390 11011 -23401 -23401 3.3538 4.7893 -0.40823 4.748e+05 2024-05-18 01:10:28,672 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.375666 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:10:33,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266100 53220 100.34 -12675 10997 -23672 -23672 3.3562 4.7928 -0.40776 4.7497e+05 2024-05-18 01:11:08,439 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.354299 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:11:13,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266200 53240 100.62 -12713 11028 -23741 -23741 3.3582 4.7943 -0.40701 4.7516e+05 2024-05-18 01:11:49,240 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.330837 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:11:54,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266300 53260 98.462 -12789 10792 -23581 -23581 3.3592 4.7984 -0.40601 4.7535e+05 2024-05-18 01:12:28,896 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.355471 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:12:34,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266400 53280 100.45 -12680 11009 -23689 -23689 3.3598 4.8027 -0.40715 4.7556e+05 2024-05-18 01:13:08,048 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.340582 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:13:13,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 101.02 -12714 11072 -23786 -23786 3.3616 4.8054 -0.4087 4.7572e+05 2024-05-18 01:13:48,084 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.343880 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:13:51,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266600 53320 100.84 -12745 11052 -23797 -23797 3.3638 4.8089 -0.41018 4.7589e+05 2024-05-18 01:14:27,104 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.368719 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:14:32,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266700 53340 100.79 -12574 11047 -23621 -23621 3.3653 4.8145 -0.41014 4.7608e+05 2024-05-18 01:15:06,490 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.328989 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:15:11,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266800 53360 100.59 -12475 11025 -23500 -23500 3.3659 4.816 -0.41033 4.763e+05 2024-05-18 01:15:45,480 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.351607 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:15:52,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266900 53380 100.74 -12743 11042 -23785 -23785 3.3686 4.8195 -0.41219 4.7643e+05 2024-05-18 01:16:26,378 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.332582 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:16:32,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267000 53400 100.02 -12593 10962 -23555 -23555 3.3693 4.8235 -0.41311 4.7661e+05 2024-05-18 01:17:06,750 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.359861 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:17:10,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267100 53420 100.79 -12785 11046 -23831 -23831 3.3728 4.8277 -0.41248 4.7679e+05 2024-05-18 01:17:45,232 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.327482 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:17:51,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267200 53440 99.721 -12628 10930 -23558 -23558 3.377 4.8327 -0.41338 4.7703e+05 2024-05-18 01:18:26,035 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.353260 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:18:31,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267300 53460 99.57 -12628 10913 -23541 -23541 3.3778 4.8352 -0.41147 4.772e+05 2024-05-18 01:19:05,267 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.354726 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:19:09,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 99.072 -13003 10858 -23862 -23862 3.3796 4.8396 -0.41251 4.7734e+05 2024-05-18 01:19:45,634 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.330004 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:19:53,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267500 53500 100.77 -12627 11045 -23672 -23672 3.3812 4.8426 -0.4129 4.7751e+05 2024-05-18 01:20:27,242 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.345147 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:20:33,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 100.37 -12620 11001 -23621 -23621 3.3822 4.8468 -0.4133 4.7768e+05 2024-05-18 01:21:13,360 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.327828 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:21:19,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267700 53540 99.842 -12756 10943 -23699 -23699 3.3837 4.8505 -0.41252 4.7785e+05 2024-05-18 01:21:53,275 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.356939 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:22:01,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267800 53560 99.996 -12916 10960 -23875 -23875 3.3859 4.8567 -0.41301 4.7795e+05 2024-05-18 01:22:36,195 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.328730 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:22:43,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267900 53580 100.48 -12451 11012 -23463 -23463 3.3872 4.8601 -0.41272 4.7816e+05 2024-05-18 01:23:17,219 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.343359 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:23:22,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 100.27 -12568 10990 -23558 -23558 3.3889 4.8631 -0.41353 4.7831e+05 2024-05-18 01:23:56,331 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.333720 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:24:02,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268100 53620 99.069 -12566 10858 -23424 -23424 3.3917 4.8674 -0.4133 4.7849e+05 2024-05-18 01:24:36,613 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.350592 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:24:42,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268200 53640 100.72 -12493 11039 -23532 -23532 3.3936 4.8726 -0.41366 4.7867e+05 2024-05-18 01:25:16,086 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.329316 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:25:23,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 98.824 -12747 10831 -23578 -23578 3.3954 4.8759 -0.41404 4.7885e+05 2024-05-18 01:25:56,611 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.345968 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:26:02,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268400 53680 99.142 -12680 10866 -23546 -23546 3.397 4.8784 -0.41521 4.7901e+05 2024-05-18 01:26:37,215 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.331153 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:26:42,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 101.33 -12678 11106 -23784 -23784 3.3999 4.8831 -0.41479 4.7921e+05 2024-05-18 01:27:15,560 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.331509 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:27:21,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268600 53720 99.812 -12651 10940 -23590 -23590 3.4023 4.8843 -0.41612 4.7937e+05 2024-05-18 01:27:55,062 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.347600 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:28:12,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 100.43 -12647 11007 -23654 -23654 3.4038 4.8882 -0.41673 4.7953e+05 2024-05-18 01:28:51,539 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.329451 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:29:06,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268800 53760 101.07 -12534 11078 -23612 -23612 3.4054 4.8894 -0.41639 4.7969e+05 2024-05-18 01:29:40,492 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.330434 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:29:46,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 100.16 -12590 10977 -23568 -23568 3.4056 4.8924 -0.41673 4.7987e+05 2024-05-18 01:30:21,457 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.354152 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:30:27,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 99.669 -12872 10924 -23795 -23795 3.409 4.8954 -0.41823 4.8001e+05 2024-05-18 01:31:01,380 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.331381 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:31:06,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269100 53820 98.555 -12811 10802 -23613 -23613 3.4108 4.9008 -0.41858 4.8023e+05 2024-05-18 01:31:42,926 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.373057 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:31:49,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269200 53840 100.95 -12791 11064 -23855 -23855 3.4116 4.9048 -0.42096 4.8038e+05 2024-05-18 01:32:23,021 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.353046 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:32:29,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269300 53860 100.34 -12479 10997 -23476 -23476 3.4132 4.9088 -0.42406 4.8057e+05 2024-05-18 01:33:05,242 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.345713 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:33:10,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269400 53880 99.006 -12829 10851 -23680 -23680 3.416 4.9139 -0.42574 4.8076e+05 2024-05-18 01:33:45,082 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.354371 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:33:52,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269500 53900 100.56 -12801 11021 -23822 -23822 3.4194 4.9181 -0.42734 4.8091e+05 2024-05-18 01:34:26,221 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.334707 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:34:32,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269600 53920 100.37 -12697 11000 -23698 -23698 3.4199 4.9209 -0.43029 4.8116e+05 2024-05-18 01:35:07,542 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.370058 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:35:13,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 99.265 -12952 10880 -23832 -23832 3.4218 4.9239 -0.43271 4.8131e+05 2024-05-18 01:35:47,518 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.328117 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:35:53,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269800 53960 99.444 -13046 10899 -23945 -23945 3.4217 4.9272 -0.43218 4.815e+05 2024-05-18 01:36:28,534 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.353703 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:36:34,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269900 53980 100.29 -12780 10991 -23771 -23771 3.423 4.931 -0.43401 4.8166e+05 2024-05-18 01:37:07,661 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.327275 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:37:12,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 99.322 -12937 10886 -23823 -23823 3.4252 4.9335 -0.43484 4.8184e+05 2024-05-18 01:37:48,010 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.349068 Performance: 42.265 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:37:52,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270100 54020 100.6 -12848 11025 -23874 -23874 3.4269 4.9374 -0.43484 4.8203e+05 2024-05-18 01:38:26,310 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.336500 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:38:31,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270200 54040 100.45 -13015 11010 -24024 -24024 3.4303 4.9389 -0.43355 4.8219e+05 2024-05-18 01:39:07,015 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.342230 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:39:12,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270300 54060 100.33 -12844 10996 -23840 -23840 3.432 4.9422 -0.43375 4.8243e+05 2024-05-18 01:39:45,769 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.332594 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:39:51,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270400 54080 99.316 -12999 10885 -23885 -23885 3.4325 4.9458 -0.43423 4.8259e+05 2024-05-18 01:40:26,200 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.331363 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:40:32,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 98.892 -12865 10839 -23704 -23704 3.4336 4.9476 -0.43461 4.8277e+05 2024-05-18 01:41:06,230 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.357096 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:41:11,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270600 54120 98.087 -13048 10750 -23799 -23799 3.4361 4.949 -0.43332 4.8294e+05 2024-05-18 01:41:46,104 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.334494 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:41:52,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270700 54140 99.82 -12802 10940 -23742 -23742 3.4381 4.9527 -0.43248 4.8309e+05 2024-05-18 01:42:26,483 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.374310 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:42:32,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270800 54160 99.611 -12915 10917 -23832 -23832 3.441 4.9559 -0.43252 4.8327e+05 2024-05-18 01:43:07,007 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.340144 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:43:13,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270900 54180 100.25 -12758 10987 -23745 -23745 3.4438 4.9615 -0.43176 4.8343e+05 2024-05-18 01:43:46,394 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.347791 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:43:51,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 98.955 -13148 10846 -23994 -23994 3.445 4.9641 -0.43119 4.8357e+05 2024-05-18 01:44:27,894 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.331205 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:44:38,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271100 54220 101.75 -12678 11152 -23830 -23830 3.4469 4.9648 -0.43014 4.8376e+05 2024-05-18 01:45:12,786 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.349325 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:45:18,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271200 54240 99.946 -12923 10954 -23878 -23878 3.4483 4.9692 -0.42816 4.8396e+05 2024-05-18 01:45:51,869 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.335274 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:45:58,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271300 54260 102.14 -12571 11195 -23766 -23766 3.4499 4.9722 -0.43071 4.8413e+05 2024-05-18 01:46:34,831 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.331065 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:46:41,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271400 54280 100.26 -12760 10989 -23749 -23749 3.451 4.9753 -0.43252 4.843e+05 2024-05-18 01:47:14,989 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.350115 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:47:22,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 98.976 -12729 10848 -23577 -23577 3.4523 4.9787 -0.43197 4.8449e+05 2024-05-18 01:47:56,274 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.361126 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:48:01,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271600 54320 101.29 -12493 11102 -23595 -23595 3.4527 4.9815 -0.43092 4.8466e+05 2024-05-18 01:48:35,626 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.333010 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:48:42,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271700 54340 99.318 -12810 10885 -23695 -23695 3.4548 4.9824 -0.4321 4.8481e+05 2024-05-18 01:49:15,474 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.371666 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:49:21,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271800 54360 100.52 -12680 11018 -23698 -23698 3.4545 4.9851 -0.43275 4.85e+05 2024-05-18 01:49:56,157 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.328381 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:50:02,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 98.92 -13054 10842 -23896 -23896 3.4563 4.9896 -0.43221 4.8514e+05 2024-05-18 01:50:35,722 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.351682 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:50:40,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272000 54400 101.34 -12822 11107 -23929 -23929 3.4562 4.993 -0.43192 4.8534e+05 2024-05-18 01:51:14,720 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.341129 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:51:20,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 99.541 -12845 10910 -23755 -23755 3.4554 4.9966 -0.43185 4.8552e+05 2024-05-18 01:51:55,267 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.330896 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:52:00,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272200 54440 99.857 -12949 10944 -23893 -23893 3.4561 5.0005 -0.43343 4.8567e+05 2024-05-18 01:52:34,534 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.380276 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:52:40,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 99.886 -12820 10948 -23768 -23768 3.4587 5.0042 -0.4337 4.8585e+05 2024-05-18 01:53:15,163 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.332960 Performance: 42.270 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:53:20,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 100.93 -12847 11062 -23909 -23909 3.4596 5.0087 -0.43486 4.8601e+05 2024-05-18 01:53:53,839 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.343361 Performance: 42.271 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:53:59,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 99.404 -12915 10895 -23810 -23810 3.4605 5.0132 -0.4369 4.8619e+05 2024-05-18 01:54:33,456 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.329577 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:54:38,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272600 54520 100.59 -12506 11024 -23531 -23531 3.46 5.0165 -0.43797 4.8636e+05 2024-05-18 01:55:12,922 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.357044 Performance: 42.272 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:55:19,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272700 54540 100.44 -12866 11008 -23874 -23874 3.4606 5.0199 -0.43888 4.8646e+05 2024-05-18 01:55:52,229 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.330032 Performance: 42.273 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:55:56,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 99.235 -13091 10876 -23967 -23967 3.461 5.0251 -0.43951 4.8665e+05 2024-05-18 01:56:30,030 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.330675 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:56:35,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272900 54580 99.1 -13008 10861 -23870 -23870 3.4614 5.0272 -0.43896 4.8683e+05 2024-05-18 01:57:11,221 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.329896 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:57:16,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273000 54600 100.41 -12932 11005 -23937 -23937 3.4619 5.0313 -0.43869 4.87e+05 2024-05-18 01:57:50,825 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.359083 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:57:57,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273100 54620 102.73 -12743 11260 -24003 -24003 3.4612 5.0351 -0.43867 4.8717e+05 2024-05-18 01:58:32,424 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.332949 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:58:37,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273200 54640 100.24 -13013 10986 -23999 -23999 3.462 5.0377 -0.4406 4.8734e+05 2024-05-18 01:59:10,835 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.328732 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:59:16,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273300 54660 99.534 -12983 10909 -23892 -23892 3.4615 5.0407 -0.43995 4.8757e+05 2024-05-18 01:59:51,435 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.332278 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 01:59:56,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273400 54680 100.18 -13036 10980 -24016 -24016 3.4616 5.0449 -0.44325 4.8777e+05 2024-05-18 02:00:29,547 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.330251 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:00:35,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 99.389 -12832 10893 -23726 -23726 3.4608 5.0488 -0.444 4.8793e+05 2024-05-18 02:01:10,633 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:00.342892 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:01:16,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273600 54720 101.57 -12717 11133 -23850 -23850 3.4614 5.0513 -0.44456 4.8812e+05 2024-05-18 02:01:50,326 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.367181 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:02:01,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273700 54740 99.496 -13027 10905 -23932 -23932 3.4619 5.0533 -0.445 4.8824e+05 2024-05-18 02:02:35,975 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.341800 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:02:42,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273800 54760 100.44 -13151 11008 -24159 -24159 3.4616 5.0553 -0.44592 4.8843e+05 2024-05-18 02:03:16,423 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.354369 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:03:22,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273900 54780 100.48 -13244 11012 -24257 -24257 3.4625 5.0578 -0.44684 4.886e+05 2024-05-18 02:03:55,872 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.334386 Performance: 42.275 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:03:59,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 100.54 -12945 11020 -23965 -23965 3.4622 5.0606 -0.44806 4.8885e+05 2024-05-18 02:04:34,604 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.331380 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:04:42,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 99.541 -13263 10910 -24173 -24173 3.4621 5.0648 -0.44865 4.8906e+05 2024-05-18 02:05:17,261 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.336620 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:05:22,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274200 54840 98.817 -13437 10830 -24267 -24267 3.4618 5.0675 -0.45022 4.8919e+05 2024-05-18 02:05:55,879 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.335756 Performance: 42.276 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:06:01,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274300 54860 100.86 -13069 11055 -24124 -24124 3.4633 5.0718 -0.44993 4.8939e+05 2024-05-18 02:06:35,249 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.377132 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:06:40,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274400 54880 99.484 -13223 10904 -24126 -24126 3.464 5.076 -0.45174 4.8956e+05 2024-05-18 02:07:14,878 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.332952 Performance: 42.277 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:07:20,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 100.12 -12962 10973 -23936 -23936 3.4641 5.0792 -0.45161 4.8978e+05 2024-05-18 02:07:55,222 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.344976 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:07:59,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274600 54920 98.512 -13120 10797 -23917 -23917 3.4642 5.0836 -0.45258 4.8996e+05 2024-05-18 02:08:34,179 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.332453 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:08:39,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274700 54940 99.06 -13239 10857 -24096 -24096 3.4644 5.0892 -0.45319 4.9014e+05 2024-05-18 02:09:13,978 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.363217 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:09:23,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274800 54960 101.42 -12913 11115 -24028 -24028 3.4639 5.0941 -0.45153 4.903e+05 2024-05-18 02:09:57,244 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.332297 Performance: 42.278 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:10:02,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 98.684 -13116 10816 -23932 -23932 3.4627 5.0975 -0.45113 4.9049e+05 2024-05-18 02:10:36,100 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.346799 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:10:41,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275000 55000 100.46 -13024 11010 -24034 -24034 3.4616 5.1013 -0.44949 4.9062e+05 2024-05-18 02:11:16,512 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.344153 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:11:22,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275100 55020 99.093 -13091 10861 -23952 -23952 3.4628 5.1052 -0.44856 4.9085e+05 2024-05-18 02:11:56,047 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.331598 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:12:01,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 100.18 -13031 10979 -24010 -24010 3.4611 5.1088 -0.44964 4.9103e+05 2024-05-18 02:12:36,082 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.357663 Performance: 42.280 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:12:40,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275300 55060 100.68 -12917 11035 -23952 -23952 3.4601 5.1117 -0.44943 4.9119e+05 2024-05-18 02:13:14,478 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.336972 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:13:20,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275400 55080 99.465 -13114 10901 -24015 -24015 3.4628 5.1168 -0.44931 4.914e+05 2024-05-18 02:13:54,799 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.339598 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:14:01,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 101.05 -12976 11076 -24051 -24051 3.4635 5.1169 -0.45025 4.9159e+05 2024-05-18 02:14:36,240 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.332372 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:14:42,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275600 55120 100.83 -12845 11051 -23895 -23895 3.4635 5.1205 -0.45066 4.9179e+05 2024-05-18 02:15:17,114 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.377647 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:15:23,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275700 55140 100.65 -13045 11031 -24076 -24076 3.4629 5.1225 -0.4522 4.9196e+05 2024-05-18 02:15:57,320 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.340250 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:16:02,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275800 55160 99.417 -13090 10896 -23986 -23986 3.4628 5.1255 -0.45433 4.9215e+05 2024-05-18 02:16:36,701 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.354107 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:16:40,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 98.29 -13291 10773 -24063 -24063 3.4629 5.1279 -0.45332 4.9237e+05 2024-05-18 02:17:16,560 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.369056 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:17:21,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 98.913 -13283 10841 -24124 -24124 3.464 5.1318 -0.45344 4.9255e+05 2024-05-18 02:17:56,607 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.334916 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:18:02,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276100 55220 100.01 -13037 10961 -23998 -23998 3.4637 5.1345 -0.45277 4.9271e+05 2024-05-18 02:18:37,164 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.374379 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:18:43,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276200 55240 99.598 -13209 10916 -24125 -24125 3.4661 5.1375 -0.4518 4.929e+05 2024-05-18 02:19:16,967 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.343602 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:19:23,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 99.05 -13258 10856 -24114 -24114 3.4667 5.1416 -0.45305 4.9311e+05 2024-05-18 02:19:57,604 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.349267 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:20:02,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 99.561 -13204 10912 -24116 -24116 3.4682 5.1451 -0.4542 4.9328e+05 2024-05-18 02:20:36,744 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.344006 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:20:40,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 99.815 -13036 10940 -23976 -23976 3.4702 5.1486 -0.45462 4.9346e+05 2024-05-18 02:21:16,110 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.335089 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:21:21,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276600 55320 101.83 -12912 11161 -24072 -24072 3.4726 5.1514 -0.45533 4.9362e+05 2024-05-18 02:21:55,818 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.367370 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:22:02,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276700 55340 100.3 -13042 10992 -24035 -24035 3.4734 5.1565 -0.45465 4.938e+05 2024-05-18 02:22:36,459 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.358413 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:22:42,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276800 55360 99.331 -12898 10887 -23784 -23784 3.474 5.1603 -0.45491 4.9402e+05 2024-05-18 02:23:16,512 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.335089 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:23:23,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276900 55380 100.18 -12951 10980 -23931 -23931 3.4752 5.1639 -0.45587 4.9418e+05 2024-05-18 02:23:58,535 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.347803 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:24:04,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 100.11 -13038 10972 -24010 -24010 3.4771 5.1666 -0.45662 4.943e+05 2024-05-18 02:24:38,002 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.346260 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:24:50,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277100 55420 99.476 -13121 10903 -24024 -24024 3.4789 5.1679 -0.45625 4.9453e+05 2024-05-18 02:25:24,194 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.330864 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:25:29,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277200 55440 100.86 -13113 11055 -24167 -24167 3.4796 5.1726 -0.45686 4.9466e+05 2024-05-18 02:26:03,147 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.354451 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:26:09,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277300 55460 99.043 -12949 10855 -23804 -23804 3.4827 5.1764 -0.45835 4.9492e+05 2024-05-18 02:26:43,009 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.328215 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:26:49,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277400 55480 99.846 -12958 10943 -23901 -23901 3.4837 5.178 -0.45857 4.9506e+05 2024-05-18 02:27:25,739 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.373188 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:27:31,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 101 -12817 11069 -23886 -23886 3.4837 5.1822 -0.45747 4.9524e+05 2024-05-18 02:28:04,961 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.330444 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:28:11,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277600 55520 98.85 -13171 10834 -24005 -24005 3.4863 5.1855 -0.45793 4.954e+05 2024-05-18 02:28:46,706 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.343001 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:28:53,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 101.16 -12828 11088 -23915 -23915 3.4883 5.1889 -0.45984 4.9557e+05 2024-05-18 02:29:26,463 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.334883 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:29:32,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277800 55560 98.561 -13021 10802 -23824 -23824 3.4896 5.1922 -0.46071 4.9576e+05 2024-05-18 02:30:07,414 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.354407 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:30:13,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277900 55580 99.907 -12984 10950 -23934 -23934 3.4899 5.1945 -0.46273 4.9592e+05 2024-05-18 02:30:46,670 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.356845 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:30:50,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278000 55600 99.231 -12930 10876 -23806 -23806 3.4916 5.1983 -0.46405 4.9616e+05 2024-05-18 02:31:29,160 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.329753 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:31:34,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278100 55620 99.984 -12858 10958 -23816 -23816 3.4919 5.2014 -0.46555 4.9638e+05 2024-05-18 02:32:08,908 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.352730 Performance: 42.284 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:32:13,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278200 55640 99.031 -12789 10854 -23643 -23643 3.4932 5.2043 -0.46639 4.9657e+05 2024-05-18 02:32:48,135 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.333613 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:32:54,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 100.07 -12661 10968 -23629 -23629 3.4954 5.2067 -0.46563 4.9676e+05 2024-05-18 02:33:29,142 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.576471 Performance: 42.285 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:33:42,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278400 55680 99.816 -12679 10940 -23619 -23619 3.4959 5.209 -0.46821 4.9689e+05 2024-05-18 02:34:15,985 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.365707 Performance: 42.283 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:34:23,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 101.67 -12600 11144 -23743 -23743 3.4974 5.2116 -0.46957 4.9706e+05 2024-05-18 02:34:58,337 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.352978 Performance: 42.282 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:35:05,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278600 55720 98.685 -12838 10816 -23654 -23654 3.4989 5.2153 -0.47086 4.9724e+05 2024-05-18 02:35:41,255 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.346885 Performance: 42.281 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:35:54,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278700 55740 98.96 -12891 10846 -23737 -23737 3.4996 5.2196 -0.4719 4.9739e+05 2024-05-18 02:36:27,809 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.340260 Performance: 42.279 ns/day 0.568 hours/ns 2.447 steps/s 2024-05-18 02:36:42,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278800 55760 102.06 -12302 11186 -23488 -23488 3.5012 5.2216 -0.47035 4.976e+05 2024-05-18 02:37:22,740 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.331483 Performance: 42.274 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:37:41,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278900 55780 99.467 -12721 10902 -23623 -23623 3.5015 5.225 -0.47113 4.9775e+05 2024-05-18 02:38:15,987 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.383907 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:38:23,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 100.52 -12746 11017 -23763 -23763 3.5022 5.227 -0.47083 4.9788e+05 2024-05-18 02:38:58,167 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.341038 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:39:05,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279100 55820 99.528 -12593 10908 -23501 -23501 3.5018 5.2297 -0.47092 4.9807e+05 2024-05-18 02:39:40,290 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.351710 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:39:45,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279200 55840 99.685 -12820 10926 -23746 -23746 3.5032 5.2322 -0.47203 4.9823e+05 2024-05-18 02:40:19,953 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.345174 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:40:26,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279300 55860 99.371 -12974 10891 -23865 -23865 3.5046 5.2367 -0.47058 4.9842e+05 2024-05-18 02:41:01,282 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.331038 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:41:06,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 97.97 -12893 10738 -23631 -23631 3.5042 5.2385 -0.47168 4.986e+05 2024-05-18 02:41:42,701 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.333385 Performance: 42.269 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:41:48,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 100.49 -12999 11013 -24012 -24012 3.5061 5.2426 -0.47201 4.9873e+05 2024-05-18 02:42:23,707 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.331951 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:42:30,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 101.46 -12581 11120 -23701 -23701 3.5085 5.2438 -0.47187 4.9899e+05 2024-05-18 02:43:04,963 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.341910 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:43:11,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279700 55940 99.415 -12754 10896 -23650 -23650 3.5112 5.2476 -0.47313 4.9919e+05 2024-05-18 02:43:46,546 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.331802 Performance: 42.268 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:43:54,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279800 55960 99.204 -12717 10873 -23590 -23590 3.5113 5.2514 -0.47506 4.9936e+05 2024-05-18 02:44:29,323 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.330882 Performance: 42.267 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:44:39,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279900 55980 99.352 -12879 10889 -23768 -23768 3.5132 5.2563 -0.47542 4.995e+05 2024-05-18 02:45:15,007 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.338382 Performance: 42.266 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:45:24,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 100.96 -12634 11065 -23699 -23699 3.5146 5.261 -0.47667 4.9965e+05 2024-05-18 02:45:59,701 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.334258 Performance: 42.264 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:46:05,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280100 56020 99.391 -12721 10893 -23614 -23614 3.5156 5.2661 -0.47856 4.9979e+05 2024-05-18 02:46:45,109 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.334566 Performance: 42.263 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:46:51,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280200 56040 100.11 -12689 10972 -23661 -23661 3.5188 5.2686 -0.47915 4.9995e+05 2024-05-18 02:47:27,128 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.339297 Performance: 42.262 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:47:37,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280300 56060 100.15 -12616 10977 -23593 -23593 3.5214 5.2728 -0.47783 5.0016e+05 2024-05-18 02:48:12,844 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.331275 Performance: 42.260 ns/day 0.568 hours/ns 2.446 steps/s 2024-05-18 02:48:23,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280400 56080 100.01 -12591 10961 -23552 -23552 3.5226 5.2758 -0.47755 5.0031e+05 2024-05-18 02:48:59,536 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.333675 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 02:49:05,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 99.683 -12651 10925 -23576 -23576 3.5258 5.2817 -0.48048 5.0052e+05 2024-05-18 02:49:40,706 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.358864 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 02:49:47,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280600 56120 100.21 -12561 10983 -23544 -23544 3.5287 5.2868 -0.48296 5.0065e+05 2024-05-18 02:50:21,844 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.355485 Performance: 42.258 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 02:50:34,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280700 56140 99.545 -12744 10910 -23655 -23655 3.5296 5.2914 -0.48334 5.0088e+05 2024-05-18 02:51:10,738 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.376792 Performance: 42.255 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 02:51:20,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280800 56160 100.53 -12456 11018 -23474 -23474 3.5297 5.297 -0.4838 5.011e+05 2024-05-18 02:51:55,405 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.380627 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 02:52:01,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280900 56180 101.72 -12630 11149 -23779 -23779 3.5312 5.3018 -0.48467 5.0123e+05 2024-05-18 02:52:36,502 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.348204 Performance: 42.254 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 02:52:58,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 100.2 -12782 10982 -23764 -23764 3.5323 5.3045 -0.48513 5.0143e+05 2024-05-18 02:53:36,821 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.365504 Performance: 42.246 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 02:53:43,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281100 56220 100.7 -12898 11037 -23934 -23934 3.5339 5.3085 -0.487 5.0159e+05 2024-05-18 02:54:17,444 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.346646 Performance: 42.247 ns/day 0.568 hours/ns 2.445 steps/s 2024-05-18 02:54:40,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 99.619 -12767 10918 -23686 -23686 3.5356 5.3133 -0.48749 5.0178e+05 2024-05-18 02:55:14,456 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.359414 Performance: 42.241 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 02:55:23,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281300 56260 100.35 -12709 10999 -23708 -23708 3.5368 5.3176 -0.48708 5.0194e+05 2024-05-18 02:55:58,196 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.354794 Performance: 42.240 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 02:56:05,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281400 56280 101.56 -12795 11131 -23926 -23926 3.538 5.3211 -0.48734 5.021e+05 2024-05-18 02:56:39,612 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.354313 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 02:56:44,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 100.11 -12728 10972 -23700 -23700 3.54 5.3247 -0.48734 5.023e+05 2024-05-18 02:57:20,941 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.360357 Performance: 42.239 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 02:57:35,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 100.75 -12587 11042 -23630 -23630 3.5406 5.3305 -0.48932 5.0247e+05 2024-05-18 02:58:09,779 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.341225 Performance: 42.236 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 02:58:24,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281700 56340 101.19 -12800 11091 -23890 -23890 3.5426 5.3345 -0.48946 5.0264e+05 2024-05-18 02:58:59,523 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.343256 Performance: 42.233 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 02:59:10,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281800 56360 99.096 -12880 10861 -23742 -23742 3.5465 5.3367 -0.48928 5.0278e+05 2024-05-18 02:59:45,478 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.350805 Performance: 42.231 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 03:00:00,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 101.25 -12510 11097 -23607 -23607 3.5485 5.3419 -0.48948 5.03e+05 2024-05-18 03:00:35,522 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.349736 Performance: 42.228 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 03:00:42,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 100.38 -12540 11001 -23542 -23542 3.5485 5.3439 -0.48978 5.0314e+05 2024-05-18 03:01:18,914 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.337553 Performance: 42.227 ns/day 0.568 hours/ns 2.444 steps/s 2024-05-18 03:01:55,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282100 56420 99.346 -12744 10888 -23632 -23632 3.5509 5.3481 -0.49092 5.033e+05 2024-05-18 03:02:31,520 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.376916 Performance: 42.215 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:02:41,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282200 56440 100.48 -12700 11013 -23713 -23713 3.5504 5.3536 -0.49367 5.0352e+05 2024-05-18 03:03:15,440 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.349439 Performance: 42.214 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:03:19,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282300 56460 99.725 -12817 10930 -23747 -23747 3.5521 5.3554 -0.49424 5.0371e+05 2024-05-18 03:03:56,686 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.343420 Performance: 42.214 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:04:13,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282400 56480 99.461 -12917 10901 -23818 -23818 3.5517 5.3588 -0.4953 5.0387e+05 2024-05-18 03:04:48,326 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.349930 Performance: 42.210 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:04:56,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282500 56500 99.588 -12834 10915 -23749 -23749 3.554 5.3599 -0.49622 5.0405e+05 2024-05-18 03:05:31,796 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.387939 Performance: 42.209 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:05:38,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282600 56520 99.227 -13152 10875 -24027 -24027 3.5566 5.3635 -0.49661 5.0423e+05 2024-05-18 03:06:13,140 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.342898 Performance: 42.209 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:06:19,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 101.98 -12520 11177 -23697 -23697 3.5582 5.367 -0.49654 5.044e+05 2024-05-18 03:06:54,349 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.340009 Performance: 42.209 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:07:01,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 98.901 -12755 10840 -23595 -23595 3.5605 5.3699 -0.49765 5.0456e+05 2024-05-18 03:07:35,789 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.338497 Performance: 42.209 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:07:44,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282900 56580 98.03 -12785 10744 -23530 -23530 3.5633 5.3726 -0.49883 5.0476e+05 2024-05-18 03:08:19,575 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.349340 Performance: 42.208 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:08:29,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283000 56600 100.75 -12522 11042 -23563 -23563 3.5642 5.3765 -0.49704 5.0494e+05 2024-05-18 03:09:04,358 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.356645 Performance: 42.207 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:09:09,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283100 56620 99.047 -12745 10856 -23601 -23601 3.5662 5.3801 -0.49757 5.0512e+05 2024-05-18 03:09:44,621 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.355729 Performance: 42.207 ns/day 0.569 hours/ns 2.443 steps/s 2024-05-18 03:09:52,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283200 56640 99.554 -12588 10911 -23499 -23499 3.5682 5.382 -0.49824 5.0532e+05 2024-05-18 03:10:27,463 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.372926 Performance: 42.206 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:10:42,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283300 56660 99.834 -12309 10942 -23251 -23251 3.5695 5.3856 -0.49864 5.0547e+05 2024-05-18 03:11:16,894 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.359005 Performance: 42.203 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:11:21,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283400 56680 99.6 -12707 10916 -23624 -23624 3.5722 5.3887 -0.49748 5.0559e+05 2024-05-18 03:12:00,459 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.365217 Performance: 42.202 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:12:09,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 100.3 -12688 10993 -23681 -23681 3.5743 5.3918 -0.50014 5.0581e+05 2024-05-18 03:12:43,730 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.346844 Performance: 42.201 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:12:59,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283600 56720 99.867 -12587 10946 -23533 -23533 3.5764 5.3961 -0.50132 5.06e+05 2024-05-18 03:13:34,131 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.357323 Performance: 42.198 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:13:41,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283700 56740 98.472 -12839 10793 -23631 -23631 3.5784 5.3996 -0.50197 5.0619e+05 2024-05-18 03:14:15,685 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.347761 Performance: 42.198 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:14:25,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283800 56760 100.4 -12703 11004 -23707 -23707 3.5799 5.403 -0.50329 5.0637e+05 2024-05-18 03:15:01,060 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.354316 Performance: 42.196 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:15:10,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283900 56780 99.023 -12518 10853 -23371 -23371 3.5824 5.4051 -0.50245 5.0658e+05 2024-05-18 03:15:44,100 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.349141 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:15:50,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284000 56800 100.93 -12607 11062 -23669 -23669 3.5836 5.4078 -0.50339 5.0676e+05 2024-05-18 03:16:24,656 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.342432 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:16:31,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284100 56820 100.02 -12593 10962 -23555 -23555 3.5848 5.4116 -0.50519 5.0697e+05 2024-05-18 03:17:06,381 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.342952 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:17:12,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284200 56840 98.542 -12836 10800 -23636 -23636 3.5866 5.4153 -0.50628 5.0713e+05 2024-05-18 03:17:47,452 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.357964 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:17:53,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284300 56860 100.29 -12488 10992 -23481 -23481 3.5897 5.4193 -0.50633 5.0727e+05 2024-05-18 03:18:28,365 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.352756 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:18:34,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284400 56880 99.594 -12634 10916 -23550 -23550 3.5916 5.4236 -0.50707 5.0746e+05 2024-05-18 03:19:08,668 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.351832 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:19:14,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 99.582 -12817 10914 -23731 -23731 3.5927 5.4262 -0.50942 5.0766e+05 2024-05-18 03:19:49,111 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.355219 Performance: 42.195 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:20:02,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 99.974 -12669 10957 -23626 -23626 3.5946 5.4287 -0.5095 5.0786e+05 2024-05-18 03:20:36,159 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.351849 Performance: 42.193 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:20:42,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284700 56940 100.6 -12818 11025 -23843 -23843 3.5961 5.4321 -0.51081 5.0799e+05 2024-05-18 03:21:17,396 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.341587 Performance: 42.193 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:21:22,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 100.16 -12700 10978 -23677 -23677 3.5965 5.4365 -0.51281 5.0822e+05 2024-05-18 03:21:57,947 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.380686 Performance: 42.193 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:22:05,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284900 56980 97.89 -12996 10729 -23725 -23725 3.5985 5.4388 -0.51245 5.0835e+05 2024-05-18 03:22:40,094 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.357382 Performance: 42.193 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:22:48,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 100.9 -12820 11058 -23878 -23878 3.6003 5.4427 -0.51191 5.0854e+05 2024-05-18 03:23:23,509 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.357989 Performance: 42.192 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:23:31,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 99.279 -13034 10881 -23915 -23915 3.6017 5.4441 -0.51382 5.0867e+05 2024-05-18 03:24:06,670 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.348020 Performance: 42.191 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:24:17,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285200 57040 99.425 -12897 10897 -23794 -23794 3.6022 5.4476 -0.51623 5.0887e+05 2024-05-18 03:24:51,726 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.339217 Performance: 42.190 ns/day 0.569 hours/ns 2.442 steps/s 2024-05-18 03:25:04,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285300 57060 100.59 -13003 11024 -24027 -24027 3.6048 5.4504 -0.51721 5.0904e+05 2024-05-18 03:25:39,052 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.356329 Performance: 42.187 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:25:46,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285400 57080 98.987 -13168 10849 -24017 -24017 3.6072 5.4543 -0.51722 5.092e+05 2024-05-18 03:26:20,798 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.326975 Performance: 42.187 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:26:30,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 99.134 -13028 10865 -23894 -23894 3.6098 5.4582 -0.51847 5.094e+05 2024-05-18 03:27:05,685 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.330119 Performance: 42.186 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:27:12,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285600 57120 98.298 -13160 10774 -23933 -23933 3.6109 5.4617 -0.51828 5.0955e+05 2024-05-18 03:27:49,795 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.352811 Performance: 42.185 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:27:58,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 99.39 -12966 10893 -23860 -23860 3.6126 5.4659 -0.51879 5.0981e+05 2024-05-18 03:28:33,997 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.343731 Performance: 42.183 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:28:41,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285800 57160 99.388 -12919 10893 -23812 -23812 3.6134 5.4676 -0.5195 5.0994e+05 2024-05-18 03:29:16,526 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.378097 Performance: 42.183 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:29:27,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285900 57180 99.622 -12787 10919 -23706 -23706 3.6135 5.4687 -0.51902 5.1012e+05 2024-05-18 03:30:01,569 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.349549 Performance: 42.181 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:30:08,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286000 57200 98.582 -12670 10805 -23475 -23475 3.615 5.4719 -0.519 5.1032e+05 2024-05-18 03:30:42,816 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.358515 Performance: 42.181 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:30:51,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286100 57220 99.976 -12781 10958 -23739 -23739 3.6155 5.4758 -0.51948 5.105e+05 2024-05-18 03:31:27,921 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.371466 Performance: 42.180 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:31:34,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286200 57240 100.25 -12706 10988 -23694 -23694 3.6185 5.4799 -0.51885 5.1067e+05 2024-05-18 03:32:09,061 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.341987 Performance: 42.180 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:32:17,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 99.453 -12772 10900 -23672 -23672 3.6204 5.4856 -0.52038 5.1086e+05 2024-05-18 03:32:51,727 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.349148 Performance: 42.179 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:33:01,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286400 57280 101.11 -12691 11082 -23773 -23773 3.6227 5.4893 -0.52148 5.1106e+05 2024-05-18 03:33:37,237 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.343146 Performance: 42.177 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:33:44,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 100.12 -12666 10973 -23640 -23640 3.6241 5.4927 -0.52352 5.1125e+05 2024-05-18 03:34:18,988 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.343970 Performance: 42.177 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:34:24,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286600 57320 101.27 -12639 11099 -23739 -23739 3.6249 5.4961 -0.52365 5.1143e+05 2024-05-18 03:34:59,255 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.357028 Performance: 42.177 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:35:06,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286700 57340 101.13 -12646 11083 -23729 -23729 3.6269 5.4994 -0.52432 5.1159e+05 2024-05-18 03:35:43,091 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.361493 Performance: 42.176 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:35:47,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286800 57360 99.121 -13118 10864 -23982 -23982 3.6279 5.501 -0.52458 5.1176e+05 2024-05-18 03:36:21,744 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.366049 Performance: 42.177 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:36:27,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286900 57380 99.381 -12859 10892 -23751 -23751 3.6291 5.5048 -0.5267 5.1195e+05 2024-05-18 03:37:05,211 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.331857 Performance: 42.176 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:37:19,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 101.44 -12520 11118 -23638 -23638 3.6316 5.5078 -0.52772 5.1211e+05 2024-05-18 03:37:55,876 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.345294 Performance: 42.173 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:38:04,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287100 57420 101.83 -12699 11160 -23859 -23859 3.6342 5.5117 -0.52921 5.1226e+05 2024-05-18 03:38:39,378 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.329745 Performance: 42.172 ns/day 0.569 hours/ns 2.441 steps/s 2024-05-18 03:38:48,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287200 57440 101.27 -12475 11099 -23574 -23574 3.6352 5.5151 -0.5299 5.1251e+05 2024-05-18 03:39:23,012 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.351136 Performance: 42.171 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:39:31,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 99.586 -12783 10915 -23698 -23698 3.6366 5.5187 -0.53085 5.127e+05 2024-05-18 03:40:06,211 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.334337 Performance: 42.170 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:40:12,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287400 57480 99.331 -13016 10887 -23903 -23903 3.638 5.5218 -0.52994 5.1289e+05 2024-05-18 03:40:49,933 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.331057 Performance: 42.169 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:41:00,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287500 57500 99.973 -12825 10957 -23782 -23782 3.6393 5.5266 -0.53013 5.131e+05 2024-05-18 03:41:35,471 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.358716 Performance: 42.168 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:41:44,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287600 57520 100.28 -13011 10991 -24002 -24002 3.6409 5.5293 -0.53146 5.1333e+05 2024-05-18 03:42:19,868 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.328195 Performance: 42.166 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:42:30,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287700 57540 98.556 -13106 10802 -23908 -23908 3.644 5.5342 -0.5326 5.1345e+05 2024-05-18 03:43:06,391 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.333029 Performance: 42.164 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:43:11,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287800 57560 98.441 -13195 10789 -23984 -23984 3.6459 5.5387 -0.53351 5.1366e+05 2024-05-18 03:43:47,417 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.333564 Performance: 42.164 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:43:53,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287900 57580 100.92 -12640 11061 -23701 -23701 3.6472 5.5435 -0.53496 5.1385e+05 2024-05-18 03:44:27,863 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.333586 Performance: 42.165 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:44:33,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 100.2 -12934 10982 -23916 -23916 3.6488 5.5496 -0.5346 5.1402e+05 2024-05-18 03:45:10,774 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.376241 Performance: 42.164 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:45:19,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 99.294 -13119 10883 -24002 -24002 3.6509 5.5554 -0.53388 5.1419e+05 2024-05-18 03:45:56,819 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.384229 Performance: 42.162 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:46:21,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288200 57640 100.81 -13027 11049 -24076 -24076 3.6535 5.558 -0.53651 5.1439e+05 2024-05-18 03:46:57,053 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.359718 Performance: 42.155 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:47:02,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 99.908 -12849 10950 -23799 -23799 3.6552 5.5614 -0.53822 5.1458e+05 2024-05-18 03:47:37,638 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.329661 Performance: 42.155 ns/day 0.569 hours/ns 2.440 steps/s 2024-05-18 03:47:47,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288400 57680 99.705 -12727 10928 -23655 -23655 3.6571 5.5635 -0.54064 5.1475e+05 2024-05-18 03:48:21,590 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.346425 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:48:28,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 101.67 -12774 11143 -23916 -23916 3.6575 5.5667 -0.54197 5.1487e+05 2024-05-18 03:49:03,269 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.332421 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:49:10,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288600 57720 99.198 -13137 10872 -24009 -24009 3.6593 5.5696 -0.54268 5.1504e+05 2024-05-18 03:49:44,988 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.332066 Performance: 42.154 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:49:53,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288700 57740 98.83 -12862 10832 -23694 -23694 3.6613 5.5727 -0.54211 5.1525e+05 2024-05-18 03:50:28,734 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.329659 Performance: 42.153 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:50:36,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 101.95 -12634 11174 -23807 -23807 3.6623 5.5775 -0.54407 5.1538e+05 2024-05-18 03:51:12,676 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.327530 Performance: 42.152 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:51:20,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288900 57780 97.823 -12848 10721 -23569 -23569 3.6643 5.58 -0.54582 5.1564e+05 2024-05-18 03:51:55,539 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.328340 Performance: 42.151 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:52:02,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 100.77 -12543 11044 -23587 -23587 3.666 5.5821 -0.54571 5.1583e+05 2024-05-18 03:52:37,221 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.358584 Performance: 42.151 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:52:43,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289100 57820 99.896 -12707 10949 -23656 -23656 3.667 5.5858 -0.54724 5.1595e+05 2024-05-18 03:53:19,068 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.367591 Performance: 42.151 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:53:26,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289200 57840 100.95 -12593 11064 -23657 -23657 3.6696 5.5898 -0.54605 5.1614e+05 2024-05-18 03:54:00,551 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.354720 Performance: 42.150 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:54:13,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289300 57860 99.518 -12694 10907 -23601 -23601 3.6698 5.5913 -0.54853 5.1632e+05 2024-05-18 03:54:49,585 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.344652 Performance: 42.148 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:55:05,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289400 57880 100.34 -12651 10998 -23649 -23649 3.6724 5.5929 -0.54803 5.1648e+05 2024-05-18 03:55:40,556 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.349792 Performance: 42.144 ns/day 0.569 hours/ns 2.439 steps/s 2024-05-18 03:56:05,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 99.541 -12981 10910 -23891 -23891 3.6742 5.5977 -0.54803 5.1666e+05 2024-05-18 03:56:40,609 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.360702 Performance: 42.137 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 03:56:45,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289600 57920 100.19 -12773 10981 -23754 -23754 3.6746 5.6 -0.54919 5.1682e+05 2024-05-18 03:57:24,320 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.355775 Performance: 42.136 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 03:57:30,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289700 57940 100.42 -12563 11006 -23569 -23569 3.6762 5.6025 -0.54892 5.1702e+05 2024-05-18 03:58:05,577 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.349016 Performance: 42.136 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 03:58:12,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 100.96 -12590 11065 -23655 -23655 3.6782 5.6054 -0.55028 5.1724e+05 2024-05-18 03:58:46,170 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.342523 Performance: 42.136 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 03:58:51,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289900 57980 99.669 -12760 10924 -23684 -23684 3.6795 5.6095 -0.55035 5.1739e+05 2024-05-18 03:59:28,646 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.355285 Performance: 42.136 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 03:59:35,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 100.35 -12724 10999 -23723 -23723 3.6806 5.6144 -0.55034 5.1757e+05 2024-05-18 04:00:09,771 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.344896 Performance: 42.136 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 04:00:16,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290100 58020 100.41 -12809 11005 -23815 -23815 3.6826 5.619 -0.55243 5.1774e+05 2024-05-18 04:00:52,457 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.348094 Performance: 42.135 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 04:00:59,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290200 58040 100.67 -12909 11033 -23942 -23942 3.6832 5.6214 -0.55355 5.179e+05 2024-05-18 04:01:33,972 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.336349 Performance: 42.135 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 04:02:01,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290300 58060 99.113 -12950 10863 -23813 -23813 3.6823 5.6271 -0.55429 5.181e+05 2024-05-18 04:02:36,536 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.381547 Performance: 42.127 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 04:02:53,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290400 58080 100.16 -12936 10978 -23915 -23915 3.6839 5.6311 -0.55546 5.1829e+05 2024-05-18 04:03:28,102 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.347827 Performance: 42.124 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 04:03:37,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 100.22 -12868 10984 -23851 -23851 3.685 5.6347 -0.55666 5.1842e+05 2024-05-18 04:04:14,455 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.380666 Performance: 42.122 ns/day 0.570 hours/ns 2.438 steps/s 2024-05-18 04:04:34,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290600 58120 101.71 -12612 11147 -23760 -23760 3.6881 5.6395 -0.55605 5.1859e+05 2024-05-18 04:05:11,832 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.328255 Performance: 42.116 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-18 04:05:30,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290700 58140 100.13 -12885 10975 -23860 -23860 3.6874 5.6435 -0.55658 5.1876e+05 2024-05-18 04:06:06,675 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.346489 Performance: 42.111 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-18 04:06:12,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 99.962 -12821 10956 -23777 -23777 3.6914 5.6465 -0.55706 5.1897e+05 2024-05-18 04:06:47,412 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.342800 Performance: 42.111 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-18 04:06:56,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290900 58180 98.124 -13224 10755 -23979 -23979 3.6942 5.6505 -0.55693 5.1909e+05 2024-05-18 04:07:31,384 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.380021 Performance: 42.110 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-18 04:07:39,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 98.854 -13110 10834 -23944 -23944 3.6944 5.654 -0.5566 5.1929e+05 2024-05-18 04:08:13,753 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.352057 Performance: 42.110 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-18 04:08:25,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291100 58220 99.583 -12892 10914 -23807 -23807 3.6965 5.6571 -0.55672 5.1942e+05 2024-05-18 04:09:00,725 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.354298 Performance: 42.108 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-18 04:09:19,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291200 58240 99.854 -12933 10944 -23877 -23877 3.6987 5.6596 -0.55662 5.1964e+05 2024-05-18 04:09:53,825 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.354675 Performance: 42.103 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-18 04:10:00,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291300 58260 100.28 -12770 10990 -23760 -23760 3.6983 5.6631 -0.55744 5.198e+05 2024-05-18 04:10:35,057 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.352792 Performance: 42.103 ns/day 0.570 hours/ns 2.437 steps/s 2024-05-18 04:10:43,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291400 58280 101.45 -12924 11119 -24043 -24043 3.7001 5.667 -0.55714 5.1998e+05 2024-05-18 04:11:18,420 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.337931 Performance: 42.103 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-18 04:11:26,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 101.2 -12967 11092 -24059 -24059 3.7014 5.6721 -0.55851 5.2014e+05 2024-05-18 04:12:01,758 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.380098 Performance: 42.102 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-18 04:12:18,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291600 58320 100.36 -12929 10999 -23928 -23928 3.7021 5.6785 -0.5599 5.2033e+05 2024-05-18 04:12:53,629 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.348922 Performance: 42.098 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-18 04:13:00,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 99.798 -13053 10938 -23991 -23991 3.7027 5.6837 -0.56005 5.2052e+05 2024-05-18 04:13:35,989 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.376201 Performance: 42.097 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-18 04:13:42,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291800 58360 99.641 -13068 10921 -23988 -23988 3.7023 5.6875 -0.55961 5.2068e+05 2024-05-18 04:14:17,516 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.356255 Performance: 42.097 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-18 04:14:27,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291900 58380 100.2 -13005 10982 -23987 -23987 3.7044 5.6901 -0.56037 5.2088e+05 2024-05-18 04:15:03,731 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.345870 Performance: 42.095 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-18 04:15:13,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 100.47 -12998 11012 -24010 -24010 3.7081 5.6928 -0.56073 5.2106e+05 2024-05-18 04:15:49,374 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.353056 Performance: 42.094 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-18 04:16:12,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292100 58420 99.486 -13104 10904 -24007 -24007 3.7068 5.694 -0.56164 5.2128e+05 2024-05-18 04:16:53,958 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.332817 Performance: 42.086 ns/day 0.570 hours/ns 2.436 steps/s 2024-05-18 04:17:07,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 99.82 -12761 10940 -23701 -23701 3.7065 5.6963 -0.56186 5.215e+05 2024-05-18 04:17:41,648 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.329429 Performance: 42.083 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-18 04:17:55,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292300 58460 100.42 -12724 11006 -23731 -23731 3.708 5.6991 -0.56361 5.2164e+05 2024-05-18 04:18:29,964 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.343289 Performance: 42.081 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-18 04:19:11,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292400 58480 98.522 -12696 10798 -23494 -23494 3.7093 5.6998 -0.56461 5.2186e+05 2024-05-18 04:19:45,507 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.332582 Performance: 42.069 ns/day 0.570 hours/ns 2.435 steps/s 2024-05-18 04:19:53,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 100.66 -12741 11033 -23774 -23774 3.709 5.7038 -0.56559 5.2204e+05 2024-05-18 04:20:28,111 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.343715 Performance: 42.068 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:20:37,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292600 58520 101.01 -12442 11071 -23513 -23513 3.7107 5.7082 -0.56567 5.2221e+05 2024-05-18 04:21:13,541 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.343568 Performance: 42.067 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:21:21,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292700 58540 100.77 -12652 11045 -23697 -23697 3.7119 5.7129 -0.56727 5.224e+05 2024-05-18 04:21:56,715 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.327889 Performance: 42.066 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:22:17,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292800 58560 99.879 -12864 10947 -23811 -23811 3.7146 5.7172 -0.5674 5.2255e+05 2024-05-18 04:22:52,911 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.336988 Performance: 42.061 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:22:59,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292900 58580 100.06 -12913 10967 -23880 -23880 3.7164 5.7233 -0.56708 5.2274e+05 2024-05-18 04:23:34,911 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.374595 Performance: 42.060 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:23:39,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 100.85 -12918 11053 -23971 -23971 3.7183 5.726 -0.56736 5.2289e+05 2024-05-18 04:24:16,572 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.351879 Performance: 42.060 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:24:24,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293100 58620 99.783 -12875 10936 -23812 -23812 3.72 5.7306 -0.56916 5.2307e+05 2024-05-18 04:24:58,441 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.378811 Performance: 42.060 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:25:03,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293200 58640 100.81 -12823 11048 -23871 -23871 3.7218 5.7328 -0.56956 5.2325e+05 2024-05-18 04:25:38,940 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.356095 Performance: 42.060 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:25:44,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 99.917 -12762 10951 -23713 -23713 3.723 5.7369 -0.57015 5.2347e+05 2024-05-18 04:26:19,563 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.351206 Performance: 42.060 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:26:25,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293400 58680 100.75 -12682 11042 -23724 -23724 3.7248 5.7411 -0.57009 5.2363e+05 2024-05-18 04:27:00,082 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.334328 Performance: 42.060 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:27:13,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293500 58700 98.936 -12936 10843 -23779 -23779 3.7267 5.746 -0.56946 5.2382e+05 2024-05-18 04:27:48,147 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.342569 Performance: 42.058 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:27:54,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293600 58720 99.777 -12679 10936 -23614 -23614 3.7297 5.7526 -0.56887 5.24e+05 2024-05-18 04:28:28,651 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.353029 Performance: 42.058 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:28:39,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293700 58740 100.06 -12810 10967 -23777 -23777 3.7318 5.756 -0.56876 5.2417e+05 2024-05-18 04:29:13,884 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.344395 Performance: 42.057 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:29:19,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293800 58760 98.581 -12754 10805 -23559 -23559 3.7324 5.7607 -0.56917 5.2436e+05 2024-05-18 04:29:53,995 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.354395 Performance: 42.057 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:30:00,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293900 58780 98.537 -12710 10800 -23509 -23509 3.7328 5.7647 -0.56942 5.2456e+05 2024-05-18 04:30:35,506 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.343986 Performance: 42.057 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:30:42,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 99.674 -12730 10924 -23654 -23654 3.733 5.7698 -0.56925 5.2474e+05 2024-05-18 04:31:16,834 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.371991 Performance: 42.057 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:31:22,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294100 58820 100.49 -12639 11014 -23653 -23653 3.735 5.7739 -0.56868 5.249e+05 2024-05-18 04:31:57,783 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.359818 Performance: 42.057 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:32:04,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294200 58840 99.833 -12850 10942 -23792 -23792 3.7348 5.7782 -0.56841 5.251e+05 2024-05-18 04:32:38,090 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.331501 Performance: 42.057 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:32:44,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294300 58860 100.54 -12781 11020 -23801 -23801 3.7369 5.7792 -0.56837 5.253e+05 2024-05-18 04:33:19,989 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.335415 Performance: 42.057 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:33:26,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294400 58880 101.8 -12459 11158 -23617 -23617 3.7376 5.783 -0.56966 5.2545e+05 2024-05-18 04:34:03,363 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.350930 Performance: 42.056 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:34:10,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294500 58900 100.11 -12848 10973 -23821 -23821 3.7385 5.7862 -0.56963 5.2561e+05 2024-05-18 04:34:46,317 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.342493 Performance: 42.055 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:34:53,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294600 58920 99.872 -12960 10946 -23906 -23906 3.7376 5.7916 -0.56898 5.2578e+05 2024-05-18 04:35:29,626 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.345905 Performance: 42.055 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:35:35,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294700 58940 99.347 -12950 10889 -23839 -23839 3.7406 5.7944 -0.56971 5.2599e+05 2024-05-18 04:36:09,632 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.346090 Performance: 42.055 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:36:15,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294800 58960 100.58 -12678 11023 -23701 -23701 3.7421 5.7984 -0.56889 5.2615e+05 2024-05-18 04:36:50,011 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.334458 Performance: 42.055 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:36:53,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 100.94 -12636 11063 -23699 -23699 3.7426 5.802 -0.56846 5.2637e+05 2024-05-18 04:37:31,125 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.356045 Performance: 42.055 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:37:37,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 99.957 -12558 10955 -23514 -23514 3.7416 5.8063 -0.56667 5.2654e+05 2024-05-18 04:38:11,950 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.326646 Performance: 42.055 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:38:23,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295100 59020 100.02 -12486 10963 -23449 -23449 3.7444 5.812 -0.56536 5.2671e+05 2024-05-18 04:38:58,888 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.328097 Performance: 42.053 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:39:04,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295200 59040 99.18 -12849 10870 -23719 -23719 3.7468 5.8171 -0.56647 5.2684e+05 2024-05-18 04:39:40,144 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.338512 Performance: 42.053 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:39:46,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295300 59060 101.11 -12699 11082 -23781 -23781 3.7474 5.8219 -0.56601 5.2705e+05 2024-05-18 04:40:21,305 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.352117 Performance: 42.053 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:40:26,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 98.278 -13100 10771 -23872 -23872 3.7505 5.8245 -0.56535 5.2722e+05 2024-05-18 04:41:02,738 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.331232 Performance: 42.053 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:41:08,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295500 59100 100.7 -12539 11037 -23576 -23576 3.752 5.8278 -0.56525 5.2741e+05 2024-05-18 04:41:43,660 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.338517 Performance: 42.053 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:41:55,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295600 59120 100.71 -12578 11037 -23616 -23616 3.7515 5.8328 -0.56647 5.2756e+05 2024-05-18 04:42:30,252 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.345534 Performance: 42.051 ns/day 0.571 hours/ns 2.434 steps/s 2024-05-18 04:42:37,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 98.878 -12769 10837 -23607 -23607 3.7544 5.838 -0.56818 5.2772e+05 2024-05-18 04:43:12,414 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.326774 Performance: 42.051 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:43:17,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295800 59160 100.65 -12704 11031 -23735 -23735 3.7557 5.8411 -0.5686 5.2791e+05 2024-05-18 04:43:55,452 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.373253 Performance: 42.050 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:44:03,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 99.286 -12937 10882 -23819 -23819 3.7565 5.8448 -0.56866 5.2809e+05 2024-05-18 04:44:38,455 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.344350 Performance: 42.050 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:44:44,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296000 59200 100.35 -12785 10998 -23783 -23783 3.757 5.8516 -0.5693 5.2825e+05 2024-05-18 04:45:18,864 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.366175 Performance: 42.050 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:45:24,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296100 59220 100.68 -12796 11035 -23830 -23830 3.7586 5.8546 -0.5702 5.2847e+05 2024-05-18 04:45:59,402 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.337232 Performance: 42.050 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:46:06,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296200 59240 99.162 -12918 10868 -23787 -23787 3.7628 5.8569 -0.56848 5.2863e+05 2024-05-18 04:46:41,447 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.351238 Performance: 42.050 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:46:49,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296300 59260 100.29 -12793 10992 -23785 -23785 3.7655 5.8614 -0.56717 5.2877e+05 2024-05-18 04:47:24,935 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.342996 Performance: 42.049 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:47:31,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296400 59280 99.687 -12808 10926 -23734 -23734 3.7677 5.8669 -0.56637 5.2897e+05 2024-05-18 04:48:05,884 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.347282 Performance: 42.049 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:48:21,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 99.189 -12688 10871 -23559 -23559 3.7692 5.8687 -0.56719 5.2918e+05 2024-05-18 04:48:56,502 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.354642 Performance: 42.046 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:49:03,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296600 59320 99.429 -12931 10898 -23828 -23828 3.7714 5.8737 -0.56926 5.2935e+05 2024-05-18 04:49:39,457 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.376725 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:49:46,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296700 59340 99.517 -12981 10907 -23889 -23889 3.7732 5.8755 -0.57053 5.2951e+05 2024-05-18 04:50:21,446 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.355465 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:50:25,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296800 59360 99.934 -13041 10953 -23994 -23994 3.7741 5.8787 -0.57161 5.2968e+05 2024-05-18 04:51:02,281 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.379200 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:51:09,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296900 59380 98.909 -12966 10840 -23807 -23807 3.7761 5.883 -0.56992 5.2986e+05 2024-05-18 04:51:44,591 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.362185 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:51:50,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 98.361 -13111 10780 -23892 -23892 3.7786 5.8875 -0.56917 5.3003e+05 2024-05-18 04:52:24,363 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.353710 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:52:30,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297100 59420 97.748 -13289 10713 -24002 -24002 3.7811 5.8913 -0.56893 5.3021e+05 2024-05-18 04:53:04,927 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.348794 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:53:10,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297200 59440 100.05 -13099 10966 -24064 -24064 3.785 5.8954 -0.56878 5.3034e+05 2024-05-18 04:53:46,232 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.382540 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:53:51,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297300 59460 98.475 -13065 10793 -23858 -23858 3.7877 5.8993 -0.5691 5.3057e+05 2024-05-18 04:54:25,731 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.351239 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:54:31,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297400 59480 100.24 -12750 10986 -23736 -23736 3.7895 5.9033 -0.56784 5.3078e+05 2024-05-18 04:55:06,676 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.374393 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:55:14,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 100.18 -12798 10980 -23778 -23778 3.792 5.9067 -0.56914 5.3095e+05 2024-05-18 04:55:50,310 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.395157 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:55:55,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297600 59520 99.571 -13038 10913 -23951 -23951 3.7937 5.9104 -0.57062 5.3106e+05 2024-05-18 04:56:29,817 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.359604 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:56:35,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297700 59540 98.735 -13066 10821 -23887 -23887 3.7967 5.9163 -0.56997 5.3122e+05 2024-05-18 04:57:10,236 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.350774 Performance: 42.045 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:57:27,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297800 59560 99.256 -12964 10879 -23843 -23843 3.8004 5.9195 -0.56864 5.3141e+05 2024-05-18 04:58:02,419 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.360701 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:58:16,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297900 59580 99.335 -12981 10887 -23868 -23868 3.802 5.9206 -0.56824 5.3159e+05 2024-05-18 04:58:50,984 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.356975 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:58:55,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 101.38 -12592 11112 -23704 -23704 3.8045 5.9231 -0.56796 5.3182e+05 2024-05-18 04:59:30,827 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.334634 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 04:59:35,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298100 59620 101.99 -12366 11179 -23545 -23545 3.8062 5.926 -0.56976 5.3198e+05 2024-05-18 05:00:11,391 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.334807 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:00:16,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298200 59640 99.039 -12941 10855 -23796 -23796 3.8088 5.9305 -0.57057 5.3217e+05 2024-05-18 05:00:51,638 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.335941 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:00:57,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 100.93 -12793 11062 -23854 -23854 3.811 5.9335 -0.56954 5.3235e+05 2024-05-18 05:01:34,011 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.334930 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:01:40,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 99.88 -13089 10947 -24036 -24036 3.8119 5.938 -0.57169 5.3253e+05 2024-05-18 05:02:15,352 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.328776 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:02:24,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 100.9 -12885 11059 -23944 -23944 3.8122 5.9429 -0.57264 5.3272e+05 2024-05-18 05:02:59,365 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.334362 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:03:05,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 98.981 -13121 10848 -23970 -23970 3.813 5.947 -0.57512 5.3289e+05 2024-05-18 05:03:41,264 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.337967 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:03:46,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298700 59740 99.478 -13040 10903 -23943 -23943 3.8159 5.9504 -0.57495 5.3306e+05 2024-05-18 05:04:21,747 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.332775 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:04:27,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298800 59760 100.51 -12943 11016 -23959 -23959 3.8173 5.9538 -0.57521 5.3326e+05 2024-05-18 05:05:03,298 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.334938 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:05:09,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298900 59780 99.752 -13219 10933 -24152 -24152 3.8182 5.9568 -0.57405 5.3341e+05 2024-05-18 05:05:44,987 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.360126 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:05:50,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 99.539 -13211 10910 -24121 -24121 3.8188 5.9617 -0.57508 5.3357e+05 2024-05-18 05:06:25,601 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.355690 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:06:31,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 101.02 -13026 11072 -24099 -24099 3.8191 5.965 -0.57544 5.3373e+05 2024-05-18 05:07:06,706 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.343664 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:07:12,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299200 59840 99.927 -13017 10952 -23969 -23969 3.8215 5.9688 -0.57458 5.3395e+05 2024-05-18 05:07:47,453 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.343190 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:07:51,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299300 59860 100.98 -13087 11068 -24154 -24154 3.8232 5.9728 -0.57559 5.341e+05 2024-05-18 05:08:27,774 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.342060 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:08:33,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299400 59880 100.3 -13220 10993 -24213 -24213 3.826 5.9767 -0.57682 5.3425e+05 2024-05-18 05:09:08,072 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.343167 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:09:14,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299500 59900 100.69 -13203 11035 -24238 -24238 3.8253 5.9801 -0.57786 5.3444e+05 2024-05-18 05:09:49,327 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.345314 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:09:54,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299600 59920 100.52 -13229 11018 -24247 -24247 3.8262 5.9828 -0.5795 5.3461e+05 2024-05-18 05:10:29,236 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.342161 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:10:37,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299700 59940 100.99 -13162 11069 -24231 -24231 3.8265 5.9853 -0.58142 5.3483e+05 2024-05-18 05:11:13,076 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.379845 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:11:20,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299800 59960 99.052 -13433 10856 -24289 -24289 3.8272 5.9894 -0.58255 5.3502e+05 2024-05-18 05:11:54,526 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.351653 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:12:00,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299900 59980 101.86 -13015 11164 -24179 -24179 3.8283 5.994 -0.58199 5.3522e+05 2024-05-18 05:12:34,386 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.347253 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:12:40,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 98.943 -13492 10844 -24337 -24337 3.8289 5.9985 -0.58156 5.3534e+05 2024-05-18 05:13:14,709 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.345598 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:13:20,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300100 60020 99.841 -13160 10943 -24103 -24103 3.8289 6.0029 -0.58 5.3558e+05 2024-05-18 05:13:55,350 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.354111 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:14:01,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300200 60040 101.59 -13277 11135 -24411 -24411 3.8289 6.0058 -0.58093 5.3569e+05 2024-05-18 05:14:35,621 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.336745 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:14:42,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 100.18 -13239 10979 -24218 -24218 3.8309 6.0098 -0.58205 5.3592e+05 2024-05-18 05:15:16,640 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.358950 Performance: 42.039 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:15:22,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300400 60080 101.37 -13220 11110 -24330 -24330 3.8332 6.0126 -0.58217 5.3612e+05 2024-05-18 05:15:56,915 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.357848 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:16:02,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 101.03 -13107 11074 -24181 -24181 3.8336 6.0161 -0.58304 5.3631e+05 2024-05-18 05:16:37,056 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.356076 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:16:43,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 100.5 -13152 11015 -24168 -24168 3.834 6.0185 -0.58228 5.365e+05 2024-05-18 05:17:18,242 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.363507 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:17:22,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300700 60140 98.767 -13176 10825 -24001 -24001 3.834 6.0211 -0.58479 5.367e+05 2024-05-18 05:17:58,482 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.354313 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:18:04,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 100.21 -13124 10983 -24107 -24107 3.8335 6.0243 -0.58535 5.3686e+05 2024-05-18 05:18:38,743 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.347732 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:18:45,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300900 60180 98.592 -13227 10806 -24032 -24032 3.8343 6.028 -0.58618 5.3705e+05 2024-05-18 05:19:19,501 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.344458 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:19:25,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301000 60200 100.02 -12913 10962 -23875 -23875 3.8361 6.0304 -0.58615 5.372e+05 2024-05-18 05:19:59,908 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.348320 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:20:05,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301100 60220 98.142 -13302 10756 -24058 -24058 3.8372 6.0342 -0.58739 5.3738e+05 2024-05-18 05:20:40,134 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.348179 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:20:46,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301200 60240 101.02 -12790 11072 -23862 -23862 3.8387 6.039 -0.58918 5.3761e+05 2024-05-18 05:21:20,936 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.355615 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:21:27,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301300 60260 99.842 -12987 10943 -23929 -23929 3.8387 6.0409 -0.59 5.3776e+05 2024-05-18 05:22:01,783 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.351232 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:22:09,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301400 60280 99.59 -13063 10915 -23978 -23978 3.8399 6.0444 -0.59055 5.3798e+05 2024-05-18 05:22:44,625 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.361436 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:22:51,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 99.575 -13056 10914 -23970 -23970 3.8389 6.048 -0.58918 5.382e+05 2024-05-18 05:23:26,613 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.353298 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:23:31,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 101.06 -12669 11076 -23745 -23745 3.839 6.0534 -0.58729 5.3837e+05 2024-05-18 05:24:07,317 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.385921 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:24:13,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 100.47 -12829 11012 -23841 -23841 3.8387 6.0567 -0.58758 5.3856e+05 2024-05-18 05:24:47,752 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.346543 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:24:53,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 100.71 -12996 11038 -24034 -24034 3.8388 6.0605 -0.58788 5.3872e+05 2024-05-18 05:25:27,571 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.356608 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:25:33,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301900 60380 100.38 -12877 11002 -23879 -23879 3.8389 6.0637 -0.58994 5.3893e+05 2024-05-18 05:26:08,022 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.354314 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:26:13,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 99.916 -13005 10951 -23956 -23956 3.8375 6.0669 -0.591 5.3909e+05 2024-05-18 05:26:48,947 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.363612 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:26:55,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302100 60420 99.424 -12933 10897 -23830 -23830 3.8355 6.0703 -0.59158 5.3929e+05 2024-05-18 05:27:29,791 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.353859 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:27:35,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302200 60440 100.92 -12795 11061 -23856 -23856 3.8356 6.0733 -0.59295 5.3947e+05 2024-05-18 05:28:10,416 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.359547 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:28:14,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302300 60460 99.406 -12874 10895 -23769 -23769 3.8367 6.0781 -0.59112 5.3965e+05 2024-05-18 05:28:49,584 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.353705 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:28:54,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302400 60480 100.07 -12763 10968 -23731 -23731 3.8366 6.0802 -0.59173 5.3982e+05 2024-05-18 05:29:29,815 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.347709 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:29:35,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 100.67 -12832 11033 -23866 -23866 3.8374 6.0838 -0.5926 5.4003e+05 2024-05-18 05:30:10,972 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.361438 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:30:16,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 101.55 -12760 11130 -23890 -23890 3.8362 6.0868 -0.59251 5.4019e+05 2024-05-18 05:30:51,464 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.343866 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:30:56,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302700 60540 99.881 -12981 10947 -23928 -23928 3.8362 6.09 -0.59401 5.4035e+05 2024-05-18 05:31:31,044 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.347418 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:31:36,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302800 60560 100.18 -12755 10979 -23734 -23734 3.8359 6.0943 -0.59371 5.4056e+05 2024-05-18 05:32:10,917 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.345676 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:32:20,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302900 60580 100.57 -12905 11023 -23928 -23928 3.8362 6.0976 -0.59487 5.4073e+05 2024-05-18 05:32:55,533 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.379705 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:33:01,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 99.251 -13078 10878 -23956 -23956 3.8357 6.1025 -0.59533 5.409e+05 2024-05-18 05:33:36,051 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.344144 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:33:41,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303100 60620 99.825 -13113 10941 -24054 -24054 3.8359 6.1078 -0.59616 5.4107e+05 2024-05-18 05:34:17,758 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.385100 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:34:24,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303200 60640 99.558 -12998 10912 -23910 -23910 3.8367 6.1125 -0.59607 5.4122e+05 2024-05-18 05:34:59,009 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.361662 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:35:04,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303300 60660 98.795 -13241 10828 -24069 -24069 3.8365 6.1168 -0.59596 5.4139e+05 2024-05-18 05:35:38,823 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.340145 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:35:43,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303400 60680 99.939 -12956 10953 -23909 -23909 3.8367 6.1205 -0.59804 5.4157e+05 2024-05-18 05:36:18,705 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.331747 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:36:27,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 99.265 -13199 10880 -24079 -24079 3.8369 6.127 -0.59707 5.4175e+05 2024-05-18 05:37:02,016 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.336398 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:37:06,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303600 60720 99.976 -13015 10957 -23972 -23972 3.8369 6.1317 -0.59895 5.4197e+05 2024-05-18 05:37:41,968 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.378215 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:37:49,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303700 60740 100.12 -12846 10974 -23820 -23820 3.8363 6.1353 -0.59897 5.4213e+05 2024-05-18 05:38:25,081 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.382325 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:38:29,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303800 60760 99.453 -13049 10900 -23949 -23949 3.8362 6.1388 -0.59976 5.4233e+05 2024-05-18 05:39:04,389 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.353630 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:39:10,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303900 60780 99.668 -13002 10924 -23925 -23925 3.8363 6.1436 -0.60069 5.4256e+05 2024-05-18 05:39:46,389 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.352200 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:39:51,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304000 60800 100.16 -12857 10978 -23835 -23835 3.8374 6.1475 -0.60099 5.4274e+05 2024-05-18 05:40:26,848 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.359593 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:40:34,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 99.487 -12850 10904 -23754 -23754 3.8362 6.1513 -0.60281 5.4297e+05 2024-05-18 05:41:11,873 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.392106 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:41:18,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304200 60840 101.05 -12698 11075 -23773 -23773 3.8368 6.1554 -0.60293 5.4314e+05 2024-05-18 05:41:53,179 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.355263 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:41:57,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304300 60860 100.1 -12748 10971 -23720 -23720 3.835 6.1578 -0.60424 5.4334e+05 2024-05-18 05:42:33,257 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.343528 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:42:38,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304400 60880 100.27 -12798 10990 -23788 -23788 3.8333 6.1616 -0.6059 5.4347e+05 2024-05-18 05:43:13,611 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.352532 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:43:19,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304500 60900 101.37 -12708 11110 -23818 -23818 3.833 6.1652 -0.60661 5.4363e+05 2024-05-18 05:43:54,028 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.342608 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:44:03,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304600 60920 100.64 -12908 11030 -23938 -23938 3.8332 6.1709 -0.60834 5.4384e+05 2024-05-18 05:44:37,823 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.345119 Performance: 42.041 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:44:43,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304700 60940 100.11 -12961 10972 -23933 -23933 3.8334 6.1731 -0.61015 5.44e+05 2024-05-18 05:45:18,141 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.342301 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:45:21,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304800 60960 101.04 -12761 11074 -23834 -23834 3.8328 6.1748 -0.61253 5.4415e+05 2024-05-18 05:45:56,786 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.362295 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:46:01,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 100.06 -12773 10967 -23740 -23740 3.8332 6.1771 -0.61268 5.4436e+05 2024-05-18 05:46:36,799 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.365607 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:46:40,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305000 61000 99.264 -12869 10879 -23749 -23749 3.8322 6.1813 -0.61344 5.4453e+05 2024-05-18 05:47:19,016 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.383961 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:47:25,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305100 61020 100.35 -12523 10998 -23521 -23521 3.8323 6.1847 -0.61577 5.4476e+05 2024-05-18 05:47:59,704 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.343789 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:48:04,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305200 61040 99.816 -12630 10940 -23570 -23570 3.8321 6.1885 -0.61679 5.4487e+05 2024-05-18 05:48:40,378 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.378085 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:48:45,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305300 61060 98.761 -12670 10824 -23495 -23495 3.832 6.1939 -0.61772 5.4505e+05 2024-05-18 05:49:20,244 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.338628 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:49:26,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305400 61080 101.17 -12607 11088 -23696 -23696 3.8308 6.1975 -0.61836 5.4525e+05 2024-05-18 05:50:01,206 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.385463 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:50:07,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305500 61100 100.33 -12628 10996 -23624 -23624 3.8316 6.2015 -0.62007 5.4546e+05 2024-05-18 05:50:41,883 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.366784 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:50:47,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305600 61120 99.865 -12939 10945 -23884 -23884 3.8328 6.2053 -0.62019 5.4561e+05 2024-05-18 05:51:22,817 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.382816 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:51:29,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305700 61140 100.31 -12742 10994 -23735 -23735 3.8338 6.2095 -0.62216 5.458e+05 2024-05-18 05:52:03,884 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.364184 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:52:11,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305800 61160 100.37 -12574 11001 -23575 -23575 3.8334 6.2134 -0.62274 5.46e+05 2024-05-18 05:52:46,537 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.351867 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:52:51,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 100.24 -12688 10987 -23674 -23674 3.8343 6.2159 -0.62504 5.462e+05 2024-05-18 05:53:27,156 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.373265 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:53:32,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306000 61200 100.1 -12582 10972 -23553 -23553 3.8344 6.2171 -0.62529 5.4637e+05 2024-05-18 05:54:06,964 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.359470 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:54:11,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306100 61220 99.091 -12654 10860 -23514 -23514 3.8339 6.22 -0.62638 5.4655e+05 2024-05-18 05:54:46,789 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.350510 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:54:52,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306200 61240 97.878 -12940 10728 -23667 -23667 3.8327 6.2233 -0.62689 5.4673e+05 2024-05-18 05:55:28,737 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.378427 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:55:34,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306300 61260 99.635 -12756 10920 -23676 -23676 3.832 6.2258 -0.6279 5.4691e+05 2024-05-18 05:56:08,914 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.352816 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:56:14,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306400 61280 100.83 -12563 11051 -23614 -23614 3.8309 6.2305 -0.6279 5.471e+05 2024-05-18 05:56:50,260 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.386384 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:56:54,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 99.988 -12903 10959 -23861 -23861 3.8296 6.2354 -0.62808 5.4727e+05 2024-05-18 05:57:30,373 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.336329 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:57:38,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 98.372 -13015 10782 -23797 -23797 3.8286 6.241 -0.62781 5.4742e+05 2024-05-18 05:58:12,733 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.336857 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:58:18,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306700 61340 100.66 -12638 11032 -23670 -23670 3.8302 6.2426 -0.62688 5.4756e+05 2024-05-18 05:58:52,709 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.330716 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:58:57,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306800 61360 100.03 -12712 10964 -23676 -23676 3.8307 6.2449 -0.62817 5.4775e+05 2024-05-18 05:59:35,121 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.334404 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 05:59:41,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306900 61380 100.27 -12614 10990 -23604 -23604 3.8296 6.2477 -0.62809 5.479e+05 2024-05-18 06:00:16,586 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.353898 Performance: 42.044 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:00:23,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 99.567 -12818 10913 -23731 -23731 3.8315 6.2528 -0.62773 5.4805e+05 2024-05-18 06:01:00,335 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.379212 Performance: 42.043 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:01:07,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307100 61420 99.503 -12830 10906 -23735 -23735 3.8312 6.2564 -0.62784 5.4822e+05 2024-05-18 06:01:43,875 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.377989 Performance: 42.042 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:01:52,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307200 61440 100.41 -12984 11005 -23989 -23989 3.8332 6.2594 -0.62788 5.484e+05 2024-05-18 06:02:29,625 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.378639 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:02:35,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307300 61460 101.24 -12798 11096 -23894 -23894 3.8338 6.263 -0.62918 5.4859e+05 2024-05-18 06:03:10,757 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.354184 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:03:16,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 99.627 -12695 10919 -23615 -23615 3.8327 6.2658 -0.63051 5.4878e+05 2024-05-18 06:03:53,550 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.335392 Performance: 42.040 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:04:06,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307500 61500 99.686 -13030 10926 -23955 -23955 3.8323 6.2687 -0.62922 5.4894e+05 2024-05-18 06:04:42,918 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.375468 Performance: 42.037 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:04:47,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307600 61520 98.641 -13139 10811 -23951 -23951 3.8337 6.2725 -0.62872 5.4916e+05 2024-05-18 06:05:22,088 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.343653 Performance: 42.038 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:05:28,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307700 61540 100.35 -13064 10998 -24062 -24062 3.8355 6.2747 -0.63173 5.4932e+05 2024-05-18 06:06:05,968 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.373421 Performance: 42.037 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:06:14,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307800 61560 99.442 -13240 10899 -24139 -24139 3.8365 6.2771 -0.63169 5.4948e+05 2024-05-18 06:06:50,677 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.332431 Performance: 42.036 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:06:56,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307900 61580 100.4 -13108 11004 -24112 -24112 3.8367 6.2788 -0.63357 5.4966e+05 2024-05-18 06:07:31,220 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.343021 Performance: 42.036 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:07:36,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 102.34 -12771 11216 -23987 -23987 3.8369 6.2823 -0.63574 5.4986e+05 2024-05-18 06:08:11,435 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.333241 Performance: 42.036 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:08:17,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 100.25 -12956 10987 -23943 -23943 3.8384 6.2875 -0.63665 5.5001e+05 2024-05-18 06:08:52,692 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.329882 Performance: 42.036 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:09:01,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308200 61640 100.13 -13002 10974 -23976 -23976 3.8381 6.2907 -0.63752 5.5019e+05 2024-05-18 06:09:36,541 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.334959 Performance: 42.035 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:09:43,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 99.774 -12937 10935 -23873 -23873 3.8403 6.2953 -0.63889 5.5041e+05 2024-05-18 06:10:18,379 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.333598 Performance: 42.035 ns/day 0.571 hours/ns 2.433 steps/s 2024-05-18 06:10:36,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308400 61680 99.78 -12873 10936 -23809 -23809 3.8407 6.2986 -0.63912 5.5058e+05 2024-05-18 06:11:11,678 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.394370 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:11:17,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308500 61700 98.937 -12959 10844 -23803 -23803 3.8416 6.3028 -0.64011 5.5081e+05 2024-05-18 06:11:51,941 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.349100 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:11:57,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308600 61720 100.03 -13045 10964 -24009 -24009 3.8425 6.3065 -0.64097 5.509e+05 2024-05-18 06:12:32,994 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.341150 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:12:36,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308700 61740 99.97 -12777 10957 -23734 -23734 3.8425 6.3112 -0.64286 5.5112e+05 2024-05-18 06:13:12,453 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.353905 Performance: 42.032 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:13:18,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308800 61760 100.9 -12726 11059 -23785 -23785 3.8425 6.3138 -0.64419 5.513e+05 2024-05-18 06:13:53,315 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.368413 Performance: 42.032 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:13:59,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 100.1 -12729 10971 -23700 -23700 3.8434 6.3177 -0.64535 5.515e+05 2024-05-18 06:14:36,751 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.360363 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:14:44,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309000 61800 99.562 -12825 10912 -23738 -23738 3.8427 6.3194 -0.64766 5.5167e+05 2024-05-18 06:15:18,788 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.342166 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:15:24,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 100.4 -12823 11003 -23826 -23826 3.8431 6.3224 -0.64712 5.5183e+05 2024-05-18 06:15:59,839 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.355250 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:16:05,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309200 61840 99.466 -12895 10902 -23797 -23797 3.8448 6.3249 -0.65017 5.52e+05 2024-05-18 06:16:40,421 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.335018 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:16:48,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309300 61860 100.39 -12828 11002 -23831 -23831 3.8446 6.3279 -0.65044 5.5213e+05 2024-05-18 06:17:22,560 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.354343 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:17:27,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309400 61880 100.01 -12912 10961 -23873 -23873 3.843 6.3315 -0.65367 5.5231e+05 2024-05-18 06:18:02,546 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.333097 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:18:09,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309500 61900 100.46 -12724 11011 -23735 -23735 3.8423 6.3347 -0.65356 5.5248e+05 2024-05-18 06:18:44,283 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.339870 Performance: 42.031 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:18:52,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309600 61920 100.55 -12771 11021 -23792 -23792 3.8444 6.3371 -0.65413 5.5269e+05 2024-05-18 06:19:26,672 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.358259 Performance: 42.030 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:19:32,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309700 61940 100.71 -12742 11038 -23780 -23780 3.8433 6.3398 -0.65491 5.5284e+05 2024-05-18 06:20:08,303 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.377823 Performance: 42.030 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:20:22,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309800 61960 100.16 -12655 10977 -23633 -23633 3.8425 6.344 -0.65535 5.5302e+05 2024-05-18 06:20:57,028 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.364348 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:21:07,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309900 61980 99.869 -12836 10946 -23782 -23782 3.8446 6.3482 -0.65519 5.5317e+05 2024-05-18 06:21:41,551 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.359536 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:21:46,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 101.88 -12474 11167 -23640 -23640 3.8451 6.3529 -0.65428 5.5338e+05 2024-05-18 06:22:21,475 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.351692 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:22:29,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310100 62020 99.535 -12958 10909 -23868 -23868 3.8456 6.3551 -0.65459 5.5354e+05 2024-05-18 06:23:03,515 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.335111 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:23:09,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 101.72 -12689 11149 -23838 -23838 3.8478 6.3581 -0.6534 5.5373e+05 2024-05-18 06:23:44,300 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.338883 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:23:50,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310300 62060 99.108 -12954 10862 -23816 -23816 3.8461 6.3619 -0.65289 5.5391e+05 2024-05-18 06:24:26,211 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.372896 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:24:31,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310400 62080 99.346 -12965 10888 -23853 -23853 3.8462 6.3658 -0.65367 5.5411e+05 2024-05-18 06:25:07,463 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.355339 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:25:13,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310500 62100 99.959 -12718 10956 -23674 -23674 3.8469 6.3699 -0.65345 5.5432e+05 2024-05-18 06:25:48,223 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.353366 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:25:53,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310600 62120 99.131 -12892 10865 -23757 -23757 3.8472 6.3723 -0.65409 5.5445e+05 2024-05-18 06:26:28,510 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.352799 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:26:34,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310700 62140 98.491 -12890 10795 -23684 -23684 3.8458 6.377 -0.65535 5.5465e+05 2024-05-18 06:27:09,292 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.343375 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:27:14,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310800 62160 98.595 -12899 10806 -23706 -23706 3.845 6.3814 -0.65573 5.5485e+05 2024-05-18 06:27:50,556 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.352398 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:27:54,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310900 62180 100.42 -12561 11006 -23567 -23567 3.8445 6.3848 -0.65512 5.5504e+05 2024-05-18 06:28:30,733 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.352328 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:28:36,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 101.44 -12476 11118 -23595 -23595 3.8441 6.3886 -0.65699 5.5519e+05 2024-05-18 06:29:11,310 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.353337 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:29:17,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 99.376 -12934 10892 -23826 -23826 3.845 6.3906 -0.65814 5.5536e+05 2024-05-18 06:29:53,161 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.368499 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:29:58,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 100.33 -12545 10997 -23542 -23542 3.846 6.3932 -0.66014 5.5555e+05 2024-05-18 06:30:33,366 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.341005 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:30:39,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311300 62260 100.54 -12787 11020 -23807 -23807 3.8449 6.3954 -0.65878 5.5573e+05 2024-05-18 06:31:14,733 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.347140 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:31:19,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311400 62280 100.82 -12823 11050 -23872 -23872 3.8474 6.3974 -0.65996 5.5583e+05 2024-05-18 06:31:55,709 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.347001 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:32:01,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 99.947 -12816 10954 -23771 -23771 3.8474 6.3999 -0.66133 5.5606e+05 2024-05-18 06:32:36,194 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.360776 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:32:45,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311600 62320 99.606 -12940 10917 -23857 -23857 3.8476 6.403 -0.65954 5.5623e+05 2024-05-18 06:33:19,684 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.344004 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:33:24,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311700 62340 99.138 -12835 10866 -23701 -23701 3.848 6.4049 -0.66206 5.5643e+05 2024-05-18 06:33:59,483 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.364480 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:34:05,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311800 62360 99.832 -12728 10942 -23669 -23669 3.8507 6.4083 -0.66263 5.5659e+05 2024-05-18 06:34:39,710 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.357426 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:34:48,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311900 62380 99.349 -12818 10889 -23707 -23707 3.8538 6.4115 -0.66251 5.5677e+05 2024-05-18 06:35:23,184 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.355466 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:35:29,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 98.992 -12664 10850 -23514 -23514 3.855 6.4143 -0.66331 5.5694e+05 2024-05-18 06:36:04,309 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.352831 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:36:09,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312100 62420 100.66 -12832 11032 -23864 -23864 3.8563 6.4172 -0.66529 5.5709e+05 2024-05-18 06:36:47,457 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.370546 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:36:52,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312200 62440 100.01 -12655 10962 -23616 -23616 3.8564 6.4216 -0.66507 5.5728e+05 2024-05-18 06:37:27,464 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.342422 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:37:34,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312300 62460 100.53 -12389 11019 -23408 -23408 3.857 6.4256 -0.66573 5.5749e+05 2024-05-18 06:38:09,075 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.359113 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:38:14,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312400 62480 100.9 -12683 11059 -23743 -23743 3.857 6.4284 -0.66503 5.5767e+05 2024-05-18 06:38:48,821 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.343891 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:38:55,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 100.47 -12699 11011 -23711 -23711 3.857 6.4307 -0.66438 5.5785e+05 2024-05-18 06:39:30,424 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.351981 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:39:35,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312600 62520 101.66 -12480 11142 -23622 -23622 3.8572 6.4326 -0.6635 5.5799e+05 2024-05-18 06:40:10,023 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.345007 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:40:15,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312700 62540 99.33 -12779 10887 -23665 -23665 3.8607 6.4369 -0.66355 5.5821e+05 2024-05-18 06:40:50,186 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.349617 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:40:54,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 99.631 -12657 10920 -23576 -23576 3.8605 6.4406 -0.66419 5.5837e+05 2024-05-18 06:41:29,406 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.340455 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:41:35,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 98.237 -12843 10767 -23610 -23610 3.8624 6.443 -0.66328 5.5856e+05 2024-05-18 06:42:11,697 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.339459 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:42:17,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 100.49 -12450 11014 -23464 -23464 3.8642 6.4466 -0.66265 5.5877e+05 2024-05-18 06:42:52,353 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.347534 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:42:57,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313100 62620 100.73 -12712 11040 -23752 -23752 3.8646 6.4494 -0.66278 5.5889e+05 2024-05-18 06:43:32,320 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.347185 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:43:37,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 99.359 -12763 10890 -23653 -23653 3.8652 6.4508 -0.66225 5.5909e+05 2024-05-18 06:44:12,845 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.372073 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:44:18,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 101.33 -12361 11106 -23467 -23467 3.8687 6.4513 -0.66461 5.5927e+05 2024-05-18 06:44:53,586 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.358863 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:44:58,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313400 62680 100.45 -12603 11010 -23613 -23613 3.87 6.455 -0.66385 5.5941e+05 2024-05-18 06:45:33,491 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.346400 Performance: 42.029 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:45:38,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 99.132 -12983 10865 -23848 -23848 3.8714 6.4577 -0.66366 5.5959e+05 2024-05-18 06:46:13,054 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.360960 Performance: 42.029 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:46:19,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313600 62720 100.16 -12867 10978 -23845 -23845 3.8719 6.4601 -0.66354 5.5978e+05 2024-05-18 06:46:53,951 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.343040 Performance: 42.029 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:46:58,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313700 62740 99.965 -12872 10956 -23828 -23828 3.8728 6.463 -0.66387 5.599e+05 2024-05-18 06:47:33,558 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.353004 Performance: 42.030 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:47:39,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313800 62760 100.84 -12820 11052 -23872 -23872 3.8751 6.465 -0.66284 5.601e+05 2024-05-18 06:48:14,353 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.341573 Performance: 42.030 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:48:20,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 100.26 -12751 10989 -23740 -23740 3.8747 6.4665 -0.66499 5.6033e+05 2024-05-18 06:48:55,747 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.377335 Performance: 42.030 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:49:09,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 100.4 -12712 11004 -23716 -23716 3.8774 6.468 -0.66556 5.605e+05 2024-05-18 06:49:45,227 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.365656 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:49:50,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314100 62820 99.199 -12655 10872 -23528 -23528 3.8794 6.471 -0.66449 5.6069e+05 2024-05-18 06:50:25,722 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.354927 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:50:36,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314200 62840 100.9 -12492 11058 -23551 -23551 3.8809 6.4717 -0.66331 5.6086e+05 2024-05-18 06:51:10,939 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.375637 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:51:17,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 100.54 -12674 11019 -23693 -23693 3.8829 6.474 -0.66329 5.6104e+05 2024-05-18 06:51:51,597 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.351509 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:51:59,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 101.84 -12238 11162 -23400 -23400 3.8842 6.4779 -0.66381 5.6118e+05 2024-05-18 06:52:34,137 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.337029 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:52:40,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314500 62900 98.411 -12774 10786 -23560 -23560 3.8855 6.4799 -0.66341 5.6139e+05 2024-05-18 06:53:15,175 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.353940 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:53:20,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314600 62920 101.79 -12313 11156 -23469 -23469 3.8866 6.4805 -0.6639 5.6156e+05 2024-05-18 06:53:55,579 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.355588 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:54:01,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314700 62940 100.9 -12527 11059 -23586 -23586 3.8872 6.4819 -0.66232 5.6171e+05 2024-05-18 06:54:35,469 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.342284 Performance: 42.026 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:54:40,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314800 62960 100.14 -12590 10976 -23566 -23566 3.8868 6.4842 -0.66303 5.6187e+05 2024-05-18 06:55:15,627 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.354166 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:55:20,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314900 62980 99.824 -12521 10941 -23462 -23462 3.8881 6.4886 -0.66375 5.6213e+05 2024-05-18 06:55:55,863 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.338653 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:56:01,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 99.937 -12594 10953 -23547 -23547 3.8911 6.4885 -0.6643 5.6226e+05 2024-05-18 06:56:35,903 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.339564 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:56:41,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315100 63020 100.32 -12475 10995 -23470 -23470 3.8929 6.4903 -0.66549 5.6247e+05 2024-05-18 06:57:15,875 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.340699 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:57:20,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315200 63040 100.17 -12583 10979 -23562 -23562 3.8955 6.4937 -0.66709 5.6262e+05 2024-05-18 06:57:54,816 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.354606 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:57:59,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315300 63060 98.214 -12836 10764 -23601 -23601 3.8983 6.4979 -0.66747 5.6281e+05 2024-05-18 06:58:35,213 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.347617 Performance: 42.029 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:58:44,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315400 63080 98.473 -12645 10793 -23438 -23438 3.8998 6.4997 -0.66712 5.6301e+05 2024-05-18 06:59:19,877 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.351648 Performance: 42.027 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 06:59:25,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 101 -12349 11070 -23419 -23419 3.9022 6.5021 -0.66648 5.6317e+05 2024-05-18 07:00:00,443 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.353091 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:00:05,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 100.63 -12427 11029 -23456 -23456 3.903 6.5048 -0.66724 5.6334e+05 2024-05-18 07:00:40,115 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.355265 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:00:45,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315700 63140 100.93 -12308 11062 -23371 -23371 3.9057 6.5064 -0.66571 5.6352e+05 2024-05-18 07:01:20,200 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.358770 Performance: 42.028 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:01:25,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315800 63160 100.73 -12326 11040 -23366 -23366 3.9065 6.5072 -0.66675 5.6371e+05 2024-05-18 07:02:00,102 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.339514 Performance: 42.029 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:02:05,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315900 63180 98.81 -12594 10830 -23424 -23424 3.9094 6.5094 -0.66678 5.6391e+05 2024-05-18 07:02:40,363 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.336745 Performance: 42.029 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:02:47,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 100.34 -12359 10997 -23356 -23356 3.9122 6.5131 -0.66731 5.641e+05 2024-05-18 07:03:22,597 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.333671 Performance: 42.029 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:03:28,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316100 63220 99.719 -12306 10929 -23235 -23235 3.9131 6.5146 -0.66705 5.6433e+05 2024-05-18 07:04:03,258 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.331022 Performance: 42.029 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:04:19,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316200 63240 97.85 -12709 10724 -23433 -23433 3.9136 6.5163 -0.66629 5.6448e+05 2024-05-18 07:04:56,037 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.372050 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:05:02,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316300 63260 101.38 -12476 11112 -23588 -23588 3.9154 6.5184 -0.66624 5.6465e+05 2024-05-18 07:05:36,899 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.367688 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:05:42,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316400 63280 97.77 -13050 10716 -23766 -23766 3.9167 6.5198 -0.66549 5.6476e+05 2024-05-18 07:06:18,390 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.335284 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:06:25,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 100.38 -12689 11001 -23690 -23690 3.9182 6.5236 -0.66686 5.6495e+05 2024-05-18 07:07:00,681 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.351599 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:07:05,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316600 63320 99.474 -12746 10903 -23648 -23648 3.9207 6.5257 -0.6664 5.6515e+05 2024-05-18 07:07:41,679 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.368562 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:07:50,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316700 63340 100.83 -12721 11051 -23773 -23773 3.9227 6.5294 -0.66583 5.6537e+05 2024-05-18 07:08:24,724 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.346549 Performance: 42.024 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:08:31,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316800 63360 100.53 -12759 11019 -23778 -23778 3.9263 6.5305 -0.66609 5.6551e+05 2024-05-18 07:09:05,466 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.351807 Performance: 42.024 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:09:11,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316900 63380 100.24 -12485 10986 -23471 -23471 3.9307 6.5316 -0.66625 5.6571e+05 2024-05-18 07:09:48,877 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.377888 Performance: 42.024 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:09:54,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 99.322 -12798 10886 -23684 -23684 3.9328 6.5344 -0.66716 5.6585e+05 2024-05-18 07:10:29,139 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.358787 Performance: 42.024 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:10:34,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317100 63420 100.86 -12656 11055 -23710 -23710 3.9354 6.5367 -0.66865 5.6601e+05 2024-05-18 07:11:09,450 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.337031 Performance: 42.024 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:11:14,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 101.21 -12677 11093 -23770 -23770 3.9376 6.5374 -0.66983 5.6619e+05 2024-05-18 07:11:49,119 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.349081 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:11:54,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 99.982 -12684 10958 -23642 -23642 3.9419 6.5417 -0.67021 5.6638e+05 2024-05-18 07:12:29,257 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.346148 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:12:36,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317400 63480 99.376 -12701 10892 -23593 -23593 3.9444 6.5441 -0.66949 5.6657e+05 2024-05-18 07:13:10,448 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.347467 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:13:15,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 100.79 -12544 11046 -23590 -23590 3.9501 6.5457 -0.66861 5.667e+05 2024-05-18 07:13:50,430 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.345792 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:13:55,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317600 63520 101.37 -12600 11110 -23711 -23711 3.9529 6.5478 -0.66965 5.6689e+05 2024-05-18 07:14:32,108 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.376269 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:14:38,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317700 63540 100.21 -12771 10983 -23755 -23755 3.9528 6.5487 -0.67101 5.6706e+05 2024-05-18 07:15:15,278 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.386476 Performance: 42.024 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:15:20,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317800 63560 100.96 -12631 11065 -23696 -23696 3.954 6.5509 -0.67064 5.6725e+05 2024-05-18 07:15:56,079 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.378461 Performance: 42.024 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:16:02,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317900 63580 100.64 -12683 11030 -23714 -23714 3.9562 6.5517 -0.67246 5.6741e+05 2024-05-18 07:16:36,791 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.364852 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:16:41,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318000 63600 100.37 -12744 11001 -23744 -23744 3.9569 6.5529 -0.67119 5.676e+05 2024-05-18 07:17:17,201 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.348240 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:17:23,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318100 63620 101.12 -12636 11083 -23719 -23719 3.9601 6.5515 -0.67161 5.678e+05 2024-05-18 07:17:58,236 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.372984 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:18:03,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318200 63640 100.32 -12575 10995 -23570 -23570 3.9604 6.5509 -0.6728 5.68e+05 2024-05-18 07:18:38,308 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.353822 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:18:43,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318300 63660 98.689 -12972 10816 -23788 -23788 3.9617 6.5518 -0.6751 5.6815e+05 2024-05-18 07:19:19,136 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.340620 Performance: 42.025 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:19:29,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318400 63680 100.44 -12395 11009 -23403 -23403 3.9633 6.5518 -0.67688 5.6835e+05 2024-05-18 07:20:04,368 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.355661 Performance: 42.024 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:20:23,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 100.6 -12478 11026 -23504 -23504 3.9665 6.5546 -0.67568 5.685e+05 2024-05-18 07:20:58,389 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.329471 Performance: 42.020 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:21:13,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318600 63720 98.811 -12557 10830 -23387 -23387 3.9701 6.5554 -0.67533 5.6874e+05 2024-05-18 07:21:48,285 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.350802 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:21:53,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 98.627 -12703 10810 -23513 -23513 3.9731 6.558 -0.67446 5.6891e+05 2024-05-18 07:22:28,651 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.360899 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:22:34,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318800 63760 100.25 -12424 10987 -23411 -23411 3.9752 6.5606 -0.67385 5.6909e+05 2024-05-18 07:23:10,365 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.365167 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:23:14,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 99.776 -12512 10936 -23447 -23447 3.9756 6.5596 -0.6735 5.6929e+05 2024-05-18 07:23:50,699 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.356387 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:23:56,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 102.28 -12382 11210 -23592 -23592 3.9768 6.5611 -0.67204 5.6947e+05 2024-05-18 07:24:31,804 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.352072 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:24:40,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 100.83 -12477 11052 -23529 -23529 3.978 6.5636 -0.67402 5.6965e+05 2024-05-18 07:25:15,556 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.363612 Performance: 42.016 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:25:20,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319200 63840 100.18 -12569 10980 -23549 -23549 3.9788 6.5655 -0.67459 5.6983e+05 2024-05-18 07:25:55,761 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.336748 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:26:01,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319300 63860 99.931 -12657 10953 -23609 -23609 3.9796 6.5683 -0.67462 5.7001e+05 2024-05-18 07:26:37,577 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.362321 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:26:43,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319400 63880 100.45 -12566 11010 -23575 -23575 3.9792 6.5697 -0.67568 5.7022e+05 2024-05-18 07:27:18,145 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.343738 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:27:23,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 99.927 -12591 10952 -23543 -23543 3.9806 6.5736 -0.67648 5.7033e+05 2024-05-18 07:27:58,305 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.350623 Performance: 42.017 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:28:03,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 100.01 -12457 10962 -23419 -23419 3.9822 6.5764 -0.67781 5.7057e+05 2024-05-18 07:28:37,738 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.331176 Performance: 42.018 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:28:42,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 99.192 -12648 10872 -23519 -23519 3.9844 6.5773 -0.67832 5.7073e+05 2024-05-18 07:29:18,653 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.335543 Performance: 42.018 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:29:24,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319800 63960 100.26 -12650 10989 -23639 -23639 3.9878 6.5803 -0.67756 5.7086e+05 2024-05-18 07:29:59,225 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.329123 Performance: 42.018 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:30:04,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 98.657 -12559 10813 -23372 -23372 3.9908 6.5817 -0.67836 5.7106e+05 2024-05-18 07:30:40,461 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.369694 Performance: 42.018 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:30:47,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320000 64000 99.116 -12605 10863 -23469 -23469 3.9942 6.5833 -0.6784 5.7122e+05 2024-05-18 07:31:21,772 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.326424 Performance: 42.018 ns/day 0.571 hours/ns 2.432 steps/s 2024-05-18 07:31:40,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320100 64020 99.938 -12564 10953 -23517 -23517 3.9957 6.5846 -0.67945 5.7142e+05 2024-05-18 07:32:15,252 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.352370 Performance: 42.014 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:32:22,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320200 64040 100.01 -12416 10961 -23378 -23378 3.9983 6.5869 -0.68046 5.716e+05 2024-05-18 07:32:58,478 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.355169 Performance: 42.013 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:33:04,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320300 64060 99.856 -12771 10944 -23716 -23716 4.0013 6.5888 -0.68193 5.7176e+05 2024-05-18 07:33:40,359 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.347930 Performance: 42.013 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:33:52,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 99.869 -12563 10946 -23509 -23509 4.0029 6.5907 -0.68139 5.7195e+05 2024-05-18 07:34:28,128 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.356468 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:34:34,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 99.233 -12411 10876 -23287 -23287 4.0035 6.5931 -0.68278 5.7217e+05 2024-05-18 07:35:08,466 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.341771 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:35:15,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320600 64120 98.953 -12591 10845 -23436 -23436 4.0037 6.5951 -0.68487 5.7235e+05 2024-05-18 07:35:51,887 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.349011 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:35:58,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320700 64140 99.408 -12629 10895 -23524 -23524 4.0057 6.5966 -0.68751 5.7252e+05 2024-05-18 07:36:33,008 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.351235 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:36:39,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 100.06 -12629 10966 -23595 -23595 4.0075 6.5995 -0.68754 5.7268e+05 2024-05-18 07:37:15,810 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.326944 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:37:22,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320900 64180 100.23 -12483 10986 -23469 -23469 4.0109 6.6013 -0.68789 5.7289e+05 2024-05-18 07:37:57,711 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.328443 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:38:03,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 98.951 -12611 10845 -23456 -23456 4.0131 6.6019 -0.68998 5.7304e+05 2024-05-18 07:38:38,271 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.326627 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:38:45,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321100 64220 100.08 -12451 10969 -23420 -23420 4.0148 6.6038 -0.69038 5.7318e+05 2024-05-18 07:39:21,150 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.327511 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:39:27,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 100.21 -12572 10983 -23555 -23555 4.0158 6.6048 -0.69215 5.7338e+05 2024-05-18 07:40:04,238 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.332424 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:40:09,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321300 64260 100.19 -12415 10981 -23397 -23397 4.0184 6.6069 -0.69239 5.7354e+05 2024-05-18 07:40:47,078 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.343636 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:40:52,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 100.04 -12524 10964 -23488 -23488 4.0204 6.6087 -0.69271 5.7372e+05 2024-05-18 07:41:27,665 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.337699 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:41:31,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321500 64300 99.414 -12597 10896 -23493 -23493 4.0234 6.6092 -0.69366 5.7387e+05 2024-05-18 07:42:08,120 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.355592 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:42:15,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321600 64320 99.088 -12466 10860 -23326 -23326 4.024 6.6118 -0.69408 5.7403e+05 2024-05-18 07:42:49,861 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.340913 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:42:54,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 98.652 -12742 10812 -23554 -23554 4.025 6.614 -0.6969 5.7422e+05 2024-05-18 07:43:29,433 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.347374 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:43:35,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321800 64360 98.219 -12796 10765 -23561 -23561 4.027 6.6161 -0.69745 5.744e+05 2024-05-18 07:44:10,219 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.342646 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:44:16,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 99.401 -12696 10894 -23590 -23590 4.0299 6.617 -0.69937 5.7459e+05 2024-05-18 07:44:51,806 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.384664 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:44:57,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 97.311 -12939 10665 -23604 -23604 4.0328 6.6197 -0.69821 5.7477e+05 2024-05-18 07:45:31,940 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.356280 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:45:37,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322100 64420 99.782 -12658 10936 -23594 -23594 4.0326 6.6207 -0.69768 5.7493e+05 2024-05-18 07:46:12,835 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.345515 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:46:18,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322200 64440 100.1 -12559 10971 -23529 -23529 4.0358 6.6217 -0.69881 5.7512e+05 2024-05-18 07:46:52,796 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.351663 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:47:01,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322300 64460 101.07 -12543 11077 -23619 -23619 4.0377 6.6246 -0.69825 5.7529e+05 2024-05-18 07:47:36,602 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.367098 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:47:43,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 101.43 -12369 11117 -23486 -23486 4.0413 6.6258 -0.7001 5.7545e+05 2024-05-18 07:48:17,977 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.350117 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:48:23,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 100.71 -12248 11038 -23286 -23286 4.0434 6.6283 -0.7017 5.7561e+05 2024-05-18 07:48:57,969 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.359094 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:49:02,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322600 64520 98.984 -12696 10849 -23545 -23545 4.0451 6.629 -0.70242 5.758e+05 2024-05-18 07:49:37,602 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.350815 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:49:42,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 100.05 -12548 10965 -23513 -23513 4.0467 6.6308 -0.70233 5.7595e+05 2024-05-18 07:50:18,274 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.396392 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:50:25,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 100.61 -12652 11027 -23679 -23679 4.0488 6.634 -0.7024 5.7609e+05 2024-05-18 07:51:00,399 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.348474 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:51:04,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322900 64580 99.53 -12654 10909 -23563 -23563 4.0518 6.6385 -0.70164 5.7626e+05 2024-05-18 07:51:40,846 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.356727 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:51:50,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 99.89 -12632 10948 -23580 -23580 4.0539 6.6403 -0.70069 5.7648e+05 2024-05-18 07:52:23,998 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.346271 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:52:28,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323100 64620 99.82 -12476 10940 -23416 -23416 4.0558 6.6431 -0.70023 5.7664e+05 2024-05-18 07:53:04,779 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.367076 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:53:09,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323200 64640 99.911 -12317 10950 -23267 -23267 4.059 6.6454 -0.70146 5.7685e+05 2024-05-18 07:53:44,016 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.338115 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:53:49,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323300 64660 100.29 -12508 10992 -23500 -23500 4.0635 6.6465 -0.70107 5.7697e+05 2024-05-18 07:54:26,426 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.340447 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:54:31,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323400 64680 98.704 -12429 10818 -23247 -23247 4.0643 6.65 -0.70113 5.772e+05 2024-05-18 07:55:08,154 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.352971 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:55:12,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323500 64700 100.41 -12285 11005 -23290 -23290 4.0659 6.6526 -0.701 5.7737e+05 2024-05-18 07:55:49,777 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.340535 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:55:55,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 100.53 -12342 11018 -23360 -23360 4.0673 6.654 -0.7016 5.7753e+05 2024-05-18 07:56:29,772 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.354202 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:56:35,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323700 64740 99.834 -12347 10942 -23289 -23289 4.0698 6.656 -0.70259 5.7774e+05 2024-05-18 07:57:10,252 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.337355 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:57:16,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323800 64760 100.26 -12469 10989 -23458 -23458 4.0715 6.6563 -0.70164 5.7788e+05 2024-05-18 07:57:51,774 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.332672 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:57:56,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323900 64780 101.39 -12188 11112 -23300 -23300 4.0742 6.6581 -0.7032 5.7807e+05 2024-05-18 07:58:31,392 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.343936 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:58:37,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324000 64800 99.46 -12325 10901 -23226 -23226 4.076 6.6601 -0.70476 5.7824e+05 2024-05-18 07:59:12,383 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.331086 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:59:20,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324100 64820 99.311 -12414 10885 -23298 -23298 4.0785 6.6636 -0.70479 5.7841e+05 2024-05-18 07:59:54,999 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.342332 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 07:59:59,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324200 64840 99.93 -12354 10952 -23306 -23306 4.0811 6.666 -0.70465 5.7861e+05 2024-05-18 08:00:34,518 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.349205 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:00:39,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324300 64860 100.85 -12221 11053 -23274 -23274 4.0802 6.667 -0.70393 5.7878e+05 2024-05-18 08:01:14,833 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.345656 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:01:19,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324400 64880 100.11 -12263 10972 -23235 -23235 4.081 6.6683 -0.70442 5.7893e+05 2024-05-18 08:01:54,574 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.350587 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:01:59,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 98.846 -12526 10834 -23359 -23359 4.0834 6.6695 -0.70602 5.7912e+05 2024-05-18 08:02:34,495 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.333510 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:02:38,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324600 64920 99.328 -12679 10886 -23566 -23566 4.0854 6.6704 -0.70732 5.7928e+05 2024-05-18 08:03:13,783 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.336378 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:03:20,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 99.345 -12779 10888 -23668 -23668 4.0883 6.6721 -0.70681 5.7947e+05 2024-05-18 08:03:54,420 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.334052 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:04:00,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 99.673 -12610 10924 -23534 -23534 4.0881 6.6748 -0.70865 5.7968e+05 2024-05-18 08:04:35,238 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.380926 Performance: 42.012 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:04:40,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324900 64980 97.962 -12549 10737 -23286 -23286 4.089 6.678 -0.7096 5.799e+05 2024-05-18 08:05:16,900 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.368517 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:05:22,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 99.221 -12691 10875 -23565 -23565 4.092 6.6812 -0.71063 5.8005e+05 2024-05-18 08:05:59,244 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.350005 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:06:04,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 99.5 -12795 10905 -23700 -23700 4.0921 6.6848 -0.71059 5.8019e+05 2024-05-18 08:06:41,347 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.328085 Performance: 42.011 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:06:48,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325200 65040 100.37 -12532 11001 -23533 -23533 4.0933 6.6879 -0.71061 5.8038e+05 2024-05-18 08:07:24,000 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.344571 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:07:29,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325300 65060 100.57 -12422 11022 -23444 -23444 4.0957 6.6897 -0.71064 5.8057e+05 2024-05-18 08:08:05,627 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.375786 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:08:11,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325400 65080 100.73 -12375 11040 -23415 -23415 4.0966 6.6909 -0.7104 5.8074e+05 2024-05-18 08:08:46,512 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.349539 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:08:53,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 99.977 -12694 10958 -23652 -23652 4.0977 6.6949 -0.70972 5.8089e+05 2024-05-18 08:09:28,096 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.343408 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:09:34,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325600 65120 97.994 -12569 10740 -23309 -23309 4.0962 6.6957 -0.71128 5.8112e+05 2024-05-18 08:10:09,492 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.348188 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:10:14,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325700 65140 98.773 -12632 10826 -23458 -23458 4.0977 6.698 -0.71223 5.8128e+05 2024-05-18 08:10:51,842 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.382450 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:10:58,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 100.78 -12448 11046 -23494 -23494 4.1003 6.7002 -0.71132 5.8148e+05 2024-05-18 08:11:33,567 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.382906 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:11:41,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325900 65180 100.9 -12448 11059 -23507 -23507 4.103 6.7017 -0.71187 5.8165e+05 2024-05-18 08:12:16,479 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.375888 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:12:22,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 100.83 -12319 11051 -23370 -23370 4.1037 6.7043 -0.71271 5.8185e+05 2024-05-18 08:12:56,853 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.366978 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:13:01,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326100 65220 100.94 -12539 11063 -23602 -23602 4.1064 6.7055 -0.71302 5.8198e+05 2024-05-18 08:13:36,241 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.369711 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:13:40,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326200 65240 98.562 -12959 10802 -23761 -23761 4.1089 6.7072 -0.71242 5.8214e+05 2024-05-18 08:14:16,514 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.340587 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:14:22,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326300 65260 100.53 -12575 11018 -23593 -23593 4.1123 6.7084 -0.71293 5.8232e+05 2024-05-18 08:14:57,619 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.352986 Performance: 42.010 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:15:06,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 98.911 -12980 10841 -23820 -23820 4.115 6.7111 -0.71161 5.8246e+05 2024-05-18 08:15:43,723 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.383459 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:15:49,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 99.803 -12933 10939 -23872 -23872 4.1167 6.7142 -0.71063 5.8271e+05 2024-05-18 08:16:27,837 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.382498 Performance: 42.007 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:16:34,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326600 65320 100.78 -12439 11046 -23485 -23485 4.1166 6.7169 -0.71202 5.8293e+05 2024-05-18 08:17:09,419 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.336143 Performance: 42.007 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:17:14,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326700 65340 100.11 -12651 10972 -23623 -23623 4.1191 6.7214 -0.7121 5.831e+05 2024-05-18 08:17:49,368 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.346931 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:17:54,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326800 65360 99.195 -12781 10872 -23653 -23653 4.1232 6.7261 -0.7143 5.8327e+05 2024-05-18 08:18:29,411 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.361676 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:18:33,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326900 65380 100.95 -12480 11064 -23545 -23545 4.1264 6.7277 -0.7156 5.8346e+05 2024-05-18 08:19:09,738 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.347938 Performance: 42.008 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:19:14,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 101.11 -12519 11082 -23602 -23602 4.1266 6.7262 -0.71791 5.8365e+05 2024-05-18 08:19:49,746 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.355886 Performance: 42.009 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:20:11,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327100 65420 100.14 -12628 10976 -23604 -23604 4.1299 6.7285 -0.71897 5.8384e+05 2024-05-18 08:20:46,195 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.357620 Performance: 42.004 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:20:50,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327200 65440 99.211 -12745 10874 -23619 -23619 4.1301 6.7315 -0.71765 5.8401e+05 2024-05-18 08:21:25,854 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.358398 Performance: 42.004 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:21:31,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327300 65460 99.92 -12564 10951 -23515 -23515 4.1309 6.7352 -0.71733 5.8414e+05 2024-05-18 08:22:05,902 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.350251 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:22:12,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327400 65480 99.633 -12613 10920 -23533 -23533 4.1319 6.7363 -0.7184 5.8432e+05 2024-05-18 08:22:46,981 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.359689 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:22:53,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 99.153 -12496 10867 -23363 -23363 4.1331 6.7368 -0.71894 5.8454e+05 2024-05-18 08:23:27,843 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.337665 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:23:33,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327600 65520 101.24 -12312 11096 -23408 -23408 4.1346 6.7385 -0.7193 5.8468e+05 2024-05-18 08:24:08,596 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.380098 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:24:14,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327700 65540 98.982 -12696 10849 -23545 -23545 4.1352 6.7396 -0.71996 5.8486e+05 2024-05-18 08:24:49,398 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.377874 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:24:55,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 100.37 -12486 11001 -23487 -23487 4.1375 6.7408 -0.72111 5.8504e+05 2024-05-18 08:25:30,369 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.387096 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:25:35,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327900 65580 100.29 -12633 10992 -23625 -23625 4.1397 6.741 -0.72221 5.8525e+05 2024-05-18 08:26:10,197 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.357910 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:26:15,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328000 65600 99.643 -12707 10921 -23628 -23628 4.1426 6.7424 -0.72436 5.8545e+05 2024-05-18 08:26:50,554 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.350299 Performance: 42.006 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:26:55,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328100 65620 100.41 -12540 11005 -23545 -23545 4.1446 6.7431 -0.72416 5.8564e+05 2024-05-18 08:27:30,400 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.349634 Performance: 42.006 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:27:35,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 98.433 -12845 10788 -23634 -23634 4.1465 6.7448 -0.7261 5.8584e+05 2024-05-18 08:28:10,310 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.347471 Performance: 42.006 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:28:15,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328300 65660 100.45 -12746 11009 -23755 -23755 4.1487 6.7469 -0.72673 5.86e+05 2024-05-18 08:28:50,103 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.363478 Performance: 42.007 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:28:55,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328400 65680 99.469 -12807 10902 -23708 -23708 4.1522 6.7495 -0.72765 5.8622e+05 2024-05-18 08:29:30,146 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.432651 Performance: 42.007 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:29:38,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 100.75 -12593 11042 -23636 -23636 4.1531 6.7523 -0.72701 5.8639e+05 2024-05-18 08:30:13,202 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.357037 Performance: 42.007 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:30:18,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328600 65720 101.33 -12338 11106 -23444 -23444 4.158 6.7536 -0.72511 5.8661e+05 2024-05-18 08:30:53,120 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.345544 Performance: 42.007 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:30:59,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328700 65740 98.884 -12966 10838 -23804 -23804 4.1581 6.7546 -0.72553 5.8674e+05 2024-05-18 08:31:33,495 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.358738 Performance: 42.007 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:31:48,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328800 65760 101.15 -12518 11087 -23605 -23605 4.1608 6.7579 -0.72728 5.869e+05 2024-05-18 08:32:22,926 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.342780 Performance: 42.005 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:32:34,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328900 65780 99.448 -12908 10900 -23807 -23807 4.1629 6.7598 -0.72865 5.8706e+05 2024-05-18 08:33:08,898 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.343012 Performance: 42.003 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:33:28,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 100.96 -12533 11066 -23599 -23599 4.1646 6.7611 -0.72886 5.8723e+05 2024-05-18 08:34:03,160 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.341186 Performance: 41.999 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:34:08,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 100.28 -12722 10991 -23713 -23713 4.1653 6.764 -0.73078 5.8739e+05 2024-05-18 08:34:43,478 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.371380 Performance: 41.999 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:34:50,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 99.888 -12808 10948 -23756 -23756 4.1673 6.7665 -0.73012 5.8757e+05 2024-05-18 08:35:24,847 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.333048 Performance: 41.999 ns/day 0.571 hours/ns 2.431 steps/s 2024-05-18 08:35:42,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329300 65860 100.71 -12781 11038 -23819 -23819 4.1685 6.769 -0.73141 5.8773e+05 2024-05-18 08:36:17,758 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.329093 Performance: 41.996 ns/day 0.571 hours/ns 2.430 steps/s 2024-05-18 08:36:26,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 101.23 -12703 11095 -23798 -23798 4.1705 6.7708 -0.73193 5.8793e+05 2024-05-18 08:37:00,924 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.352986 Performance: 41.995 ns/day 0.571 hours/ns 2.430 steps/s 2024-05-18 08:37:17,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 100.53 -12695 11018 -23713 -23713 4.1734 6.7734 -0.73125 5.8814e+05 2024-05-18 08:37:51,951 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.345321 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:37:57,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329600 65920 100.86 -12528 11054 -23582 -23582 4.177 6.7748 -0.73324 5.8834e+05 2024-05-18 08:38:33,053 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.350303 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:38:47,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329700 65940 100.83 -12723 11051 -23774 -23774 4.178 6.7784 -0.73302 5.8848e+05 2024-05-18 08:39:22,590 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.352892 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:39:31,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329800 65960 101.34 -12660 11107 -23767 -23767 4.1809 6.78 -0.73303 5.8867e+05 2024-05-18 08:40:06,422 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.341260 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:40:12,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329900 65980 100.09 -12545 10969 -23515 -23515 4.1824 6.78 -0.73475 5.8885e+05 2024-05-18 08:40:47,292 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.359984 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:40:52,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 99.947 -12797 10954 -23752 -23752 4.1838 6.7811 -0.73494 5.8902e+05 2024-05-18 08:41:27,557 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.357658 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:41:33,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330100 66020 100.78 -12587 11045 -23632 -23632 4.1848 6.7824 -0.73635 5.8921e+05 2024-05-18 08:42:08,054 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.352370 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:42:12,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330200 66040 100.26 -12706 10989 -23695 -23695 4.1829 6.7836 -0.73529 5.8939e+05 2024-05-18 08:42:48,788 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.356368 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:42:54,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330300 66060 99.95 -12772 10955 -23726 -23726 4.184 6.7881 -0.73539 5.8961e+05 2024-05-18 08:43:30,162 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.353297 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:43:35,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330400 66080 99.035 -12895 10854 -23749 -23749 4.1856 6.7898 -0.73606 5.898e+05 2024-05-18 08:44:10,652 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.368543 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:44:15,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 98.768 -13066 10825 -23891 -23891 4.1874 6.7896 -0.73597 5.8999e+05 2024-05-18 08:44:50,273 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.349278 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:44:55,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330600 66120 100.1 -12819 10971 -23790 -23790 4.19 6.7889 -0.73553 5.9018e+05 2024-05-18 08:45:29,832 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.357535 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:45:35,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330700 66140 100.52 -12690 11017 -23707 -23707 4.1911 6.7899 -0.73768 5.9036e+05 2024-05-18 08:46:10,142 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.345243 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:46:15,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330800 66160 98.9 -12981 10840 -23820 -23820 4.1944 6.7904 -0.73848 5.905e+05 2024-05-18 08:46:50,684 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.354435 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:46:57,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330900 66180 100.32 -12944 10995 -23939 -23939 4.1971 6.7916 -0.73962 5.9066e+05 2024-05-18 08:47:32,196 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.364200 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:47:38,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331000 66200 99.234 -13025 10876 -23901 -23901 4.1989 6.794 -0.74179 5.9085e+05 2024-05-18 08:48:13,867 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.351596 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:48:17,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331100 66220 100.23 -12935 10986 -23921 -23921 4.2006 6.7961 -0.74368 5.9102e+05 2024-05-18 08:48:53,949 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.351392 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:48:58,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331200 66240 100.45 -12968 11009 -23977 -23977 4.2029 6.795 -0.74273 5.9117e+05 2024-05-18 08:49:34,022 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.351436 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:49:40,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331300 66260 99.469 -12833 10902 -23735 -23735 4.204 6.7973 -0.74416 5.9141e+05 2024-05-18 08:50:15,201 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.331852 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:50:20,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 101.36 -12732 11110 -23842 -23842 4.2055 6.7992 -0.74562 5.9159e+05 2024-05-18 08:50:55,570 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.330962 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:51:01,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 98.007 -12879 10742 -23621 -23621 4.2058 6.8027 -0.7457 5.9182e+05 2024-05-18 08:51:35,858 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.333362 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:51:43,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331600 66320 99.846 -12646 10943 -23590 -23590 4.2075 6.8061 -0.74536 5.9201e+05 2024-05-18 08:52:17,390 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.341132 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:52:22,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 100.18 -12694 10980 -23674 -23674 4.2098 6.8114 -0.74494 5.9215e+05 2024-05-18 08:52:59,085 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.348763 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:53:06,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 99.353 -12672 10889 -23561 -23561 4.2103 6.8155 -0.74478 5.9236e+05 2024-05-18 08:53:40,595 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.353889 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:53:51,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331900 66380 99.134 -13007 10865 -23872 -23872 4.2127 6.8173 -0.74762 5.9252e+05 2024-05-18 08:54:25,967 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.342989 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:54:31,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 99.046 -13061 10856 -23917 -23917 4.2146 6.8199 -0.74899 5.927e+05 2024-05-18 08:55:06,451 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.344306 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:55:10,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332100 66420 99.906 -12942 10950 -23891 -23891 4.2185 6.8226 -0.74924 5.9288e+05 2024-05-18 08:55:45,844 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.385263 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:55:51,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332200 66440 99.68 -12586 10925 -23511 -23511 4.221 6.8249 -0.75265 5.9312e+05 2024-05-18 08:56:26,203 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.353299 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:56:30,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332300 66460 99.867 -12463 10946 -23408 -23408 4.2227 6.8268 -0.75357 5.9329e+05 2024-05-18 08:57:06,107 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.370874 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:57:11,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332400 66480 98.74 -12541 10822 -23363 -23363 4.2251 6.8289 -0.75359 5.9348e+05 2024-05-18 08:57:46,698 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.359801 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:57:51,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 99.972 -12617 10957 -23574 -23574 4.225 6.8312 -0.75444 5.9366e+05 2024-05-18 08:58:26,231 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.381477 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:58:32,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332600 66520 97.881 -12859 10728 -23587 -23587 4.2268 6.834 -0.75444 5.9384e+05 2024-05-18 08:59:07,080 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.370053 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:59:12,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332700 66540 98.76 -12760 10824 -23584 -23584 4.2296 6.8364 -0.75452 5.9401e+05 2024-05-18 08:59:47,533 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.345941 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 08:59:52,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332800 66560 99.506 -12806 10906 -23712 -23712 4.232 6.8383 -0.75612 5.9417e+05 2024-05-18 09:00:27,034 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.368216 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:00:32,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332900 66580 100.7 -12702 11037 -23739 -23739 4.2325 6.8415 -0.75509 5.9433e+05 2024-05-18 09:01:07,355 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.359168 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:01:12,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333000 66600 99.535 -12557 10909 -23466 -23466 4.2348 6.8451 -0.75618 5.9454e+05 2024-05-18 09:01:47,058 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.368037 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:01:52,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 98.416 -12611 10787 -23397 -23397 4.2378 6.8466 -0.75737 5.9472e+05 2024-05-18 09:02:26,626 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.360386 Performance: 41.994 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:02:37,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333200 66640 101.11 -12481 11082 -23563 -23563 4.2388 6.8495 -0.75818 5.9492e+05 2024-05-18 09:03:11,828 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.345704 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:03:17,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333300 66660 100.36 -12605 11000 -23604 -23604 4.2401 6.8496 -0.75728 5.951e+05 2024-05-18 09:03:51,751 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.342488 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:03:57,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333400 66680 100.13 -12667 10975 -23641 -23641 4.2407 6.8531 -0.75764 5.9528e+05 2024-05-18 09:04:31,553 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.354994 Performance: 41.994 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:04:36,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 100.8 -12660 11048 -23708 -23708 4.2427 6.8553 -0.75715 5.9545e+05 2024-05-18 09:05:11,197 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.356037 Performance: 41.994 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:05:16,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333600 66720 99.802 -12831 10938 -23769 -23769 4.2428 6.8584 -0.75734 5.9562e+05 2024-05-18 09:05:50,936 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.328341 Performance: 41.994 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:05:57,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333700 66740 98.421 -12955 10787 -23742 -23742 4.2428 6.8597 -0.75788 5.9581e+05 2024-05-18 09:06:32,606 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.350509 Performance: 41.994 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:06:37,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333800 66760 99.859 -12750 10945 -23695 -23695 4.2448 6.8614 -0.75793 5.9602e+05 2024-05-18 09:07:12,672 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.342298 Performance: 41.995 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:07:18,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333900 66780 100.42 -12640 11006 -23645 -23645 4.2459 6.8622 -0.75953 5.9621e+05 2024-05-18 09:07:57,500 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.374393 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:08:03,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 99.149 -12623 10867 -23490 -23490 4.2472 6.8652 -0.76063 5.964e+05 2024-05-18 09:08:37,478 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.353790 Performance: 41.994 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:08:54,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 101.49 -12444 11123 -23568 -23568 4.2488 6.8668 -0.76065 5.9653e+05 2024-05-18 09:09:28,815 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.349480 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:09:35,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334200 66840 100.99 -12439 11069 -23507 -23507 4.2491 6.8677 -0.76056 5.9675e+05 2024-05-18 09:10:09,386 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.362316 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:10:15,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334300 66860 98.669 -12610 10814 -23424 -23424 4.2496 6.8717 -0.76035 5.9694e+05 2024-05-18 09:10:51,674 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.338809 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:10:58,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334400 66880 101.56 -12262 11131 -23393 -23393 4.2503 6.875 -0.76055 5.971e+05 2024-05-18 09:11:32,538 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.351147 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:11:37,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 99.66 -12398 10923 -23321 -23321 4.2522 6.8792 -0.76235 5.973e+05 2024-05-18 09:12:13,263 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.355810 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:12:19,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334600 66920 100.7 -12391 11037 -23428 -23428 4.2533 6.8808 -0.7648 5.9748e+05 2024-05-18 09:12:53,898 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.347638 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:13:00,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334700 66940 99.844 -12435 10943 -23378 -23378 4.2569 6.8838 -0.76437 5.977e+05 2024-05-18 09:13:35,375 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.345403 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:13:40,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334800 66960 99.898 -12342 10949 -23291 -23291 4.2591 6.886 -0.76612 5.9791e+05 2024-05-18 09:14:14,853 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.358674 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:14:20,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334900 66980 100.1 -12283 10971 -23253 -23253 4.2622 6.8885 -0.7666 5.9808e+05 2024-05-18 09:14:54,947 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.350738 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:15:00,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335000 67000 99.608 -12496 10917 -23413 -23413 4.2636 6.8922 -0.76602 5.9823e+05 2024-05-18 09:15:35,348 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.372677 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:15:41,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335100 67020 102.17 -12194 11198 -23392 -23392 4.2663 6.8962 -0.76747 5.9843e+05 2024-05-18 09:16:17,041 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.370398 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:16:21,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 99.247 -12442 10878 -23320 -23320 4.2691 6.9002 -0.76625 5.9858e+05 2024-05-18 09:16:56,209 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.353031 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:17:01,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335300 67060 100.11 -12353 10972 -23325 -23325 4.27 6.9013 -0.76696 5.9876e+05 2024-05-18 09:17:35,912 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.327157 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:17:47,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335400 67080 98.455 -12687 10791 -23477 -23477 4.2706 6.9048 -0.76738 5.9894e+05 2024-05-18 09:18:21,980 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.350071 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:18:26,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 100.99 -12261 11069 -23331 -23331 4.2742 6.9074 -0.76831 5.9912e+05 2024-05-18 09:19:04,259 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.371329 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:19:09,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 101.1 -12081 11080 -23162 -23162 4.2761 6.9103 -0.77021 5.9932e+05 2024-05-18 09:19:44,407 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.345271 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:19:51,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335700 67140 100.36 -12264 10999 -23263 -23263 4.278 6.9164 -0.77315 5.9949e+05 2024-05-18 09:20:26,699 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.350618 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:20:32,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335800 67160 100.52 -12224 11018 -23241 -23241 4.2789 6.9202 -0.77488 5.9966e+05 2024-05-18 09:21:06,771 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.355594 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:21:12,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 100.11 -12149 10972 -23121 -23121 4.2791 6.9217 -0.77482 5.9984e+05 2024-05-18 09:21:47,470 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.358809 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:21:52,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 99.209 -12485 10873 -23358 -23358 4.2806 6.9264 -0.7737 6.0002e+05 2024-05-18 09:22:27,673 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.349255 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:22:33,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336100 67220 100.03 -12415 10964 -23379 -23379 4.2835 6.9291 -0.77467 6.0021e+05 2024-05-18 09:23:08,181 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.355405 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:23:14,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336200 67240 99.863 -12476 10945 -23422 -23422 4.2839 6.9318 -0.77423 6.0034e+05 2024-05-18 09:23:51,268 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.372497 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:23:56,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 99.259 -12451 10879 -23330 -23330 4.2856 6.9359 -0.77562 6.0055e+05 2024-05-18 09:24:31,378 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.343678 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:24:36,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336400 67280 101.28 -12372 11101 -23472 -23472 4.287 6.9391 -0.77679 6.0068e+05 2024-05-18 09:25:11,984 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.352148 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:25:20,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 98.647 -12606 10812 -23418 -23418 4.2901 6.9417 -0.77599 6.0086e+05 2024-05-18 09:25:55,318 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.342032 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:26:01,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336600 67320 99.38 -12457 10892 -23350 -23350 4.2924 6.9435 -0.77719 6.0106e+05 2024-05-18 09:26:36,679 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.339414 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:26:42,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 102.26 -12135 11208 -23343 -23343 4.2952 6.9483 -0.77774 6.0126e+05 2024-05-18 09:27:17,081 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.359164 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:27:22,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336800 67360 99.882 -12287 10947 -23234 -23234 4.2982 6.9511 -0.777 6.0147e+05 2024-05-18 09:27:57,392 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.353643 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:28:02,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 100.45 -12294 11009 -23303 -23303 4.3023 6.955 -0.77795 6.016e+05 2024-05-18 09:28:37,115 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.357087 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:28:42,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 99.97 -12606 10957 -23563 -23563 4.3042 6.9582 -0.77842 6.0173e+05 2024-05-18 09:29:17,066 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.368126 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:29:22,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337100 67420 98.781 -12676 10826 -23502 -23502 4.3067 6.9608 -0.78033 6.0188e+05 2024-05-18 09:29:57,409 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.367852 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:30:02,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337200 67440 100.22 -12210 10984 -23194 -23194 4.3083 6.9649 -0.78275 6.021e+05 2024-05-18 09:30:37,733 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.356213 Performance: 41.993 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:30:51,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 101.64 -12226 11140 -23366 -23366 4.3091 6.9663 -0.78378 6.0227e+05 2024-05-18 09:31:25,830 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.330122 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:31:30,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337400 67480 99.884 -12600 10947 -23548 -23548 4.3112 6.9667 -0.78566 6.0239e+05 2024-05-18 09:32:06,326 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.332337 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:32:11,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337500 67500 99.462 -12566 10901 -23467 -23467 4.3132 6.9702 -0.78621 6.0262e+05 2024-05-18 09:32:48,458 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.333905 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:32:55,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337600 67520 100.65 -12506 11031 -23538 -23538 4.3144 6.9702 -0.78683 6.0283e+05 2024-05-18 09:33:30,456 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.352000 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:33:35,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 97.927 -12579 10733 -23312 -23312 4.3148 6.9739 -0.78816 6.0305e+05 2024-05-18 09:34:10,197 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.330360 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:34:14,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337800 67560 99.953 -12417 10955 -23372 -23372 4.3169 6.9771 -0.78837 6.032e+05 2024-05-18 09:34:49,594 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.333863 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:34:55,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337900 67580 98.732 -12657 10821 -23478 -23478 4.3194 6.9789 -0.78931 6.0338e+05 2024-05-18 09:35:30,051 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.346253 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:35:36,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338000 67600 99.249 -12683 10878 -23561 -23561 4.322 6.9809 -0.79056 6.0351e+05 2024-05-18 09:36:13,476 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.331674 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:36:19,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338100 67620 100.18 -12443 10980 -23422 -23422 4.3247 6.9827 -0.79244 6.0369e+05 2024-05-18 09:36:53,697 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.330860 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:37:00,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 99.372 -12634 10891 -23526 -23526 4.3248 6.9861 -0.79071 6.0385e+05 2024-05-18 09:37:34,838 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.333028 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:37:38,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 99.756 -12576 10933 -23509 -23509 4.3277 6.9889 -0.79208 6.0405e+05 2024-05-18 09:38:14,924 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.341358 Performance: 41.991 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:38:19,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338400 67680 99.662 -12534 10923 -23457 -23457 4.328 6.9911 -0.79334 6.0427e+05 2024-05-18 09:38:54,925 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.355580 Performance: 41.992 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:39:06,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 99.952 -12434 10955 -23389 -23389 4.3302 6.9937 -0.79382 6.0448e+05 2024-05-18 09:39:43,414 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.347281 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:39:49,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338600 67720 100.18 -12573 10980 -23553 -23553 4.3295 6.9943 -0.79412 6.0464e+05 2024-05-18 09:40:25,208 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.342714 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:40:30,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338700 67740 101.34 -12127 11107 -23235 -23235 4.331 6.9973 -0.79424 6.0482e+05 2024-05-18 09:41:05,353 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.328317 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:41:10,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 100.57 -12284 11023 -23307 -23307 4.3327 6.9994 -0.79417 6.0504e+05 2024-05-18 09:41:45,695 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.329547 Performance: 41.990 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:41:55,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 100.08 -12515 10968 -23484 -23484 4.3333 6.9998 -0.7938 6.0517e+05 2024-05-18 09:42:29,707 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.372811 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:42:35,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 100.27 -12400 10990 -23389 -23389 4.337 7.0013 -0.79384 6.0533e+05 2024-05-18 09:43:12,268 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.353584 Performance: 41.989 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:43:21,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339100 67820 99.202 -12697 10873 -23570 -23570 4.3376 7.0026 -0.79529 6.0548e+05 2024-05-18 09:43:56,069 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.349282 Performance: 41.988 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:44:02,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339200 67840 99.457 -12628 10901 -23529 -23529 4.3386 7.0053 -0.79611 6.0563e+05 2024-05-18 09:44:38,445 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.348975 Performance: 41.987 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:44:53,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339300 67860 101.03 -12365 11073 -23438 -23438 4.3427 7.0076 -0.79599 6.058e+05 2024-05-18 09:45:29,124 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.342146 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:45:34,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339400 67880 100.38 -12390 11001 -23392 -23392 4.3457 7.0091 -0.79728 6.0601e+05 2024-05-18 09:46:09,128 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.343598 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:46:15,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339500 67900 98.628 -12677 10810 -23487 -23487 4.3494 7.0095 -0.79761 6.0615e+05 2024-05-18 09:46:49,890 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.349974 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:46:54,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339600 67920 101.53 -11929 11128 -23057 -23057 4.3513 7.0127 -0.79806 6.0638e+05 2024-05-18 09:47:29,474 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.348492 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:47:35,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 98.387 -12422 10783 -23206 -23206 4.3541 7.0151 -0.79784 6.0656e+05 2024-05-18 09:48:10,081 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.350038 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:48:15,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 100.5 -12354 11015 -23369 -23369 4.3566 7.0167 -0.79677 6.0671e+05 2024-05-18 09:48:50,820 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.378812 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:48:56,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339900 67980 100.38 -12416 11002 -23417 -23417 4.3584 7.0196 -0.79791 6.0688e+05 2024-05-18 09:49:31,065 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.380552 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:49:36,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 101.11 -12373 11082 -23455 -23455 4.3607 7.0213 -0.79928 6.0702e+05 2024-05-18 09:50:11,630 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.372545 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:50:18,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340100 68020 100.46 -12411 11010 -23421 -23421 4.3639 7.0195 -0.79965 6.0719e+05 2024-05-18 09:50:53,162 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.352874 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:51:07,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340200 68040 99.337 -12730 10887 -23617 -23617 4.3666 7.0213 -0.79825 6.0737e+05 2024-05-18 09:51:42,864 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.357206 Performance: 41.984 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:51:48,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340300 68060 101.04 -12357 11074 -23431 -23431 4.3692 7.0251 -0.79763 6.0757e+05 2024-05-18 09:52:23,106 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.352898 Performance: 41.984 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:52:33,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340400 68080 98.525 -12601 10799 -23399 -23399 4.3723 7.026 -0.79867 6.0777e+05 2024-05-18 09:53:08,358 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.349860 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:53:14,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340500 68100 99.428 -12619 10897 -23516 -23516 4.3736 7.0287 -0.80015 6.079e+05 2024-05-18 09:53:49,184 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.347459 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:53:56,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340600 68120 99.44 -12736 10899 -23634 -23634 4.3757 7.032 -0.80355 6.0814e+05 2024-05-18 09:54:31,524 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.344294 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:54:37,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340700 68140 100.62 -12592 11028 -23620 -23620 4.3775 7.0333 -0.8041 6.0827e+05 2024-05-18 09:55:12,974 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.349402 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:55:17,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340800 68160 99.342 -12482 10888 -23370 -23370 4.3786 7.0356 -0.80435 6.0852e+05 2024-05-18 09:55:55,168 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.352660 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:56:01,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340900 68180 99.319 -12680 10886 -23565 -23565 4.3787 7.0376 -0.80568 6.0869e+05 2024-05-18 09:56:36,718 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.351420 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 09:56:50,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 100.21 -12550 10983 -23533 -23533 4.3798 7.0387 -0.8048 6.0881e+05 2024-05-18 09:57:25,819 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.329939 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 09:57:31,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341100 68220 100.32 -12495 10995 -23491 -23491 4.3818 7.0426 -0.80359 6.0901e+05 2024-05-18 09:58:06,588 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.330366 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 09:58:13,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 100.1 -12612 10971 -23582 -23582 4.3818 7.0449 -0.80209 6.0917e+05 2024-05-18 09:58:49,473 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.337127 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 09:58:55,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341300 68260 99.57 -12740 10913 -23653 -23653 4.3839 7.047 -0.80148 6.0931e+05 2024-05-18 09:59:30,341 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.332720 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 09:59:37,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341400 68280 100 -12832 10961 -23792 -23792 4.3837 7.0471 -0.80096 6.0951e+05 2024-05-18 10:00:12,131 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.345205 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:00:18,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 99.846 -12817 10943 -23760 -23760 4.3858 7.0486 -0.80279 6.0969e+05 2024-05-18 10:00:54,392 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.332618 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:00:59,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341600 68320 100.66 -12698 11032 -23730 -23730 4.3866 7.0483 -0.80024 6.0987e+05 2024-05-18 10:01:34,366 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.328774 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:01:40,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 100.41 -12807 11006 -23813 -23813 4.3886 7.0482 -0.80046 6.1006e+05 2024-05-18 10:02:15,143 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.329687 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:02:20,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 99.753 -12604 10933 -23537 -23537 4.3888 7.0501 -0.80136 6.1027e+05 2024-05-18 10:02:55,104 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.333380 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:03:00,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341900 68380 99.582 -12680 10914 -23595 -23595 4.3912 7.052 -0.80178 6.1043e+05 2024-05-18 10:03:35,679 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.333781 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:03:40,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 99.455 -12702 10900 -23602 -23602 4.3932 7.0554 -0.80425 6.1061e+05 2024-05-18 10:04:15,781 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.338974 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:04:21,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342100 68420 98.141 -13024 10756 -23781 -23781 4.396 7.0546 -0.80631 6.1084e+05 2024-05-18 10:04:56,027 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.334709 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:05:01,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342200 68440 99.54 -12902 10910 -23812 -23812 4.3964 7.0562 -0.80746 6.1096e+05 2024-05-18 10:05:36,189 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.353557 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:05:41,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 98.54 -12841 10800 -23641 -23641 4.3982 7.0569 -0.80854 6.1117e+05 2024-05-18 10:06:16,302 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.350032 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:06:21,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342400 68480 100.63 -12792 11029 -23821 -23821 4.3996 7.0596 -0.80867 6.1132e+05 2024-05-18 10:06:56,773 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.358393 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:07:02,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 100.74 -12653 11041 -23694 -23694 4.402 7.062 -0.80959 6.1146e+05 2024-05-18 10:07:37,422 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.376912 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:07:41,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 99.255 -13027 10878 -23905 -23905 4.4057 7.0625 -0.80906 6.1163e+05 2024-05-18 10:08:17,282 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.350839 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:08:23,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 99.787 -12883 10937 -23820 -23820 4.4074 7.0659 -0.81052 6.1181e+05 2024-05-18 10:08:56,689 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.362365 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:09:02,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342800 68560 100.61 -12832 11027 -23859 -23859 4.41 7.0672 -0.81008 6.1198e+05 2024-05-18 10:09:37,401 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.350544 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:09:42,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342900 68580 99.98 -12784 10958 -23742 -23742 4.4131 7.0696 -0.81132 6.1217e+05 2024-05-18 10:10:17,076 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.361905 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:10:23,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343000 68600 101.33 -12440 11106 -23546 -23546 4.4138 7.0704 -0.81153 6.1238e+05 2024-05-18 10:10:58,288 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.338322 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:11:04,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343100 68620 99.281 -12734 10881 -23616 -23616 4.4142 7.0734 -0.81424 6.1258e+05 2024-05-18 10:11:38,885 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.343249 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:11:43,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343200 68640 101.27 -12753 11099 -23853 -23853 4.4159 7.0759 -0.8145 6.127e+05 2024-05-18 10:12:19,094 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.380780 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:12:25,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 99.926 -12742 10952 -23694 -23694 4.4172 7.0783 -0.81532 6.1288e+05 2024-05-18 10:13:00,277 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.352318 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:13:05,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343400 68680 98.788 -12853 10827 -23681 -23681 4.4181 7.0791 -0.81448 6.1306e+05 2024-05-18 10:13:40,185 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.350689 Performance: 41.984 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:13:46,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 101.31 -12694 11103 -23797 -23797 4.4207 7.0808 -0.81526 6.1323e+05 2024-05-18 10:14:21,268 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.356485 Performance: 41.984 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:14:28,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343600 68720 99.951 -12750 10955 -23705 -23705 4.423 7.0846 -0.81638 6.1342e+05 2024-05-18 10:15:02,884 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.354561 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:15:13,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343700 68740 100.68 -12711 11035 -23746 -23746 4.4241 7.0856 -0.8162 6.1356e+05 2024-05-18 10:15:48,182 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.363239 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:15:53,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343800 68760 100.94 -12728 11064 -23791 -23791 4.4265 7.086 -0.81704 6.1375e+05 2024-05-18 10:16:30,397 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.350467 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:16:35,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 99.66 -12992 10923 -23915 -23915 4.4281 7.0873 -0.81797 6.1389e+05 2024-05-18 10:17:12,488 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.383070 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:17:20,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 99.801 -12715 10938 -23653 -23653 4.4278 7.0889 -0.81654 6.1408e+05 2024-05-18 10:17:54,859 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.342265 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:18:00,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 101.08 -12614 11079 -23693 -23693 4.43 7.0909 -0.81734 6.1422e+05 2024-05-18 10:18:34,576 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.352554 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:18:38,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 99.514 -12907 10907 -23813 -23813 4.4342 7.0924 -0.81814 6.1445e+05 2024-05-18 10:19:15,508 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.353295 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:19:21,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 99.608 -12798 10917 -23715 -23715 4.4352 7.0937 -0.8168 6.146e+05 2024-05-18 10:19:57,032 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.367217 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:20:04,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344400 68880 100.67 -12729 11034 -23763 -23763 4.4368 7.0945 -0.81749 6.1477e+05 2024-05-18 10:20:40,092 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.335629 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:20:45,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344500 68900 99.27 -12952 10880 -23833 -23833 4.4385 7.0966 -0.81776 6.1493e+05 2024-05-18 10:21:21,213 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.376638 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:21:29,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 99.913 -12813 10951 -23764 -23764 4.4388 7.0975 -0.81829 6.1511e+05 2024-05-18 10:22:04,740 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.346073 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:22:11,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344700 68940 100.75 -12544 11043 -23587 -23587 4.4401 7.0984 -0.81959 6.153e+05 2024-05-18 10:22:46,437 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.374081 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:22:52,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344800 68960 100.4 -12802 11004 -23807 -23807 4.4426 7.0982 -0.82128 6.1547e+05 2024-05-18 10:23:27,737 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.361477 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:23:33,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 100.66 -12515 11032 -23547 -23547 4.4448 7.1012 -0.82252 6.1565e+05 2024-05-18 10:24:07,149 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.356595 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:24:15,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 100.56 -12684 11022 -23706 -23706 4.4461 7.104 -0.82132 6.1585e+05 2024-05-18 10:24:51,582 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.343729 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:24:57,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345100 69020 99.037 -12731 10855 -23586 -23586 4.4476 7.1066 -0.82245 6.1605e+05 2024-05-18 10:25:32,163 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.356652 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:25:38,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345200 69040 100.46 -12541 11010 -23551 -23551 4.4499 7.108 -0.82229 6.1619e+05 2024-05-18 10:26:12,550 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.335404 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:26:17,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345300 69060 100.71 -12430 11038 -23468 -23468 4.4508 7.1105 -0.82253 6.164e+05 2024-05-18 10:26:52,549 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.334978 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:26:57,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345400 69080 97.983 -12795 10739 -23534 -23534 4.453 7.1127 -0.82377 6.166e+05 2024-05-18 10:27:32,525 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.353121 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:27:37,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345500 69100 99.954 -12745 10955 -23700 -23700 4.4553 7.1137 -0.82534 6.1674e+05 2024-05-18 10:28:12,712 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.348440 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:28:17,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345600 69120 99.959 -12478 10956 -23433 -23433 4.4573 7.1158 -0.82591 6.1693e+05 2024-05-18 10:28:53,135 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.332422 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:28:57,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345700 69140 100.39 -12445 11003 -23448 -23448 4.4598 7.1179 -0.82645 6.1713e+05 2024-05-18 10:29:33,222 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.332545 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:29:38,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345800 69160 99.508 -12723 10906 -23629 -23629 4.462 7.1185 -0.82633 6.1727e+05 2024-05-18 10:30:13,551 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.333730 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:30:18,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345900 69180 101.57 -12394 11132 -23526 -23526 4.4638 7.1194 -0.82491 6.1743e+05 2024-05-18 10:30:53,424 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.339567 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:31:00,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 98.888 -12572 10838 -23411 -23411 4.4658 7.1205 -0.82584 6.1764e+05 2024-05-18 10:31:36,714 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.344004 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:31:42,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346100 69220 99.907 -12744 10950 -23694 -23694 4.4675 7.1222 -0.82685 6.1778e+05 2024-05-18 10:32:17,436 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.349692 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:32:22,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346200 69240 100.05 -12627 10966 -23593 -23593 4.4703 7.1244 -0.82658 6.1802e+05 2024-05-18 10:32:59,062 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.337522 Performance: 41.982 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:33:03,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346300 69260 99.191 -12607 10871 -23478 -23478 4.4721 7.1257 -0.82561 6.1814e+05 2024-05-18 10:33:38,878 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.351931 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:33:43,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346400 69280 100.39 -12271 11003 -23275 -23275 4.4736 7.128 -0.82624 6.1836e+05 2024-05-18 10:34:18,543 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.362875 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:34:23,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 100.52 -12271 11017 -23289 -23289 4.4741 7.1301 -0.82782 6.1856e+05 2024-05-18 10:34:58,220 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.355838 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:35:03,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346600 69320 101 -12260 11069 -23329 -23329 4.4769 7.1307 -0.82953 6.1872e+05 2024-05-18 10:35:38,280 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.354515 Performance: 41.983 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:35:41,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346700 69340 99.993 -12660 10959 -23620 -23620 4.4783 7.133 -0.82885 6.1889e+05 2024-05-18 10:36:18,108 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.364523 Performance: 41.984 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:36:23,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 100.84 -12426 11052 -23478 -23478 4.4792 7.1347 -0.83052 6.191e+05 2024-05-18 10:36:57,956 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.359870 Performance: 41.984 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:37:01,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346900 69380 99.689 -12555 10926 -23481 -23481 4.4804 7.135 -0.83102 6.1926e+05 2024-05-18 10:37:37,286 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.329180 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:37:42,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 101.83 -12294 11160 -23455 -23455 4.4828 7.1378 -0.83342 6.1945e+05 2024-05-18 10:38:17,211 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.332180 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:38:22,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 100.26 -12711 10989 -23700 -23700 4.4847 7.1405 -0.83372 6.1961e+05 2024-05-18 10:38:56,960 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.342976 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:39:01,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347200 69440 99.387 -12656 10893 -23549 -23549 4.4859 7.1439 -0.83538 6.1979e+05 2024-05-18 10:39:36,620 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.329360 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:39:43,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347300 69460 100.73 -12313 11040 -23353 -23353 4.4865 7.1448 -0.83625 6.1998e+05 2024-05-18 10:40:18,521 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.356181 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:40:24,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347400 69480 100.14 -12484 10976 -23460 -23460 4.489 7.1484 -0.83752 6.2017e+05 2024-05-18 10:40:59,157 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.381734 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:41:05,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 100.73 -12388 11040 -23429 -23429 4.4908 7.1511 -0.83909 6.2033e+05 2024-05-18 10:41:40,306 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.348008 Performance: 41.986 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:41:48,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347600 69520 99.012 -12725 10852 -23577 -23577 4.4922 7.154 -0.84083 6.2048e+05 2024-05-18 10:42:24,566 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.342943 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:42:31,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347700 69540 99.296 -12479 10883 -23362 -23362 4.4937 7.156 -0.84064 6.2067e+05 2024-05-18 10:43:05,985 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.359732 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:43:12,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 99.77 -12648 10935 -23583 -23583 4.4955 7.1554 -0.84235 6.208e+05 2024-05-18 10:43:47,431 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.361455 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:43:53,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347900 69580 100.56 -12490 11021 -23512 -23512 4.4985 7.1572 -0.84523 6.2099e+05 2024-05-18 10:44:28,229 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.349293 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:44:33,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 100 -12682 10961 -23643 -23643 4.499 7.1583 -0.8469 6.2113e+05 2024-05-18 10:45:08,442 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.387604 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:45:14,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 100.17 -12463 10979 -23443 -23443 4.503 7.1609 -0.84772 6.2135e+05 2024-05-18 10:45:48,972 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.334660 Performance: 41.985 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:46:05,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348200 69640 99.423 -12551 10897 -23447 -23447 4.5064 7.1631 -0.8474 6.2153e+05 2024-05-18 10:46:40,954 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.364735 Performance: 41.982 ns/day 0.572 hours/ns 2.430 steps/s 2024-05-18 10:46:51,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348300 69660 98.561 -12665 10802 -23467 -23467 4.5078 7.165 -0.84791 6.2169e+05 2024-05-18 10:47:26,271 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.357377 Performance: 41.981 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:47:33,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348400 69680 100.53 -12557 11018 -23575 -23575 4.5082 7.1677 -0.84839 6.2182e+05 2024-05-18 10:48:08,449 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.343532 Performance: 41.980 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:48:19,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348500 69700 99.576 -12575 10914 -23489 -23489 4.5096 7.169 -0.85091 6.2203e+05 2024-05-18 10:48:54,514 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.352848 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:49:02,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348600 69720 100 -12480 10960 -23440 -23440 4.5122 7.1702 -0.85283 6.2223e+05 2024-05-18 10:49:37,604 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.346995 Performance: 41.978 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:49:43,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 99.348 -12531 10889 -23419 -23419 4.5141 7.1719 -0.85371 6.2235e+05 2024-05-18 10:50:17,862 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.347916 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:50:23,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 98.299 -12785 10774 -23559 -23559 4.5166 7.1734 -0.8535 6.225e+05 2024-05-18 10:50:59,451 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.386663 Performance: 41.979 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:51:07,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348900 69780 97.566 -12769 10693 -23462 -23462 4.5186 7.1742 -0.85279 6.2273e+05 2024-05-18 10:51:42,343 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.366938 Performance: 41.978 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:51:47,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 99.064 -12838 10858 -23696 -23696 4.5211 7.1765 -0.85449 6.2285e+05 2024-05-18 10:52:23,283 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.352410 Performance: 41.978 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:52:30,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349100 69820 100.66 -12499 11033 -23532 -23532 4.5228 7.1771 -0.85506 6.2305e+05 2024-05-18 10:53:05,317 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.353010 Performance: 41.978 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:53:11,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349200 69840 99.235 -12861 10876 -23737 -23737 4.5253 7.1796 -0.85464 6.2319e+05 2024-05-18 10:53:46,702 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.371915 Performance: 41.978 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:53:52,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349300 69860 98.337 -12930 10778 -23708 -23708 4.5267 7.1808 -0.85482 6.2343e+05 2024-05-18 10:54:27,357 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.350653 Performance: 41.978 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:54:42,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349400 69880 101.22 -12563 11094 -23657 -23657 4.5282 7.1815 -0.8565 6.236e+05 2024-05-18 10:55:16,730 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.336133 Performance: 41.976 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:55:22,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349500 69900 100.22 -12772 10984 -23756 -23756 4.5297 7.1822 -0.85648 6.2382e+05 2024-05-18 10:55:57,943 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.342782 Performance: 41.976 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:56:03,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349600 69920 98.825 -12752 10831 -23583 -23583 4.5312 7.1819 -0.85748 6.2399e+05 2024-05-18 10:56:38,306 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.348224 Performance: 41.976 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:57:04,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349700 69940 98.994 -12682 10850 -23532 -23532 4.5329 7.182 -0.85691 6.2414e+05 2024-05-18 10:57:39,758 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.331001 Performance: 41.970 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:57:45,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349800 69960 99.308 -12583 10884 -23467 -23467 4.5332 7.1846 -0.85704 6.2436e+05 2024-05-18 10:58:20,670 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.328136 Performance: 41.970 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:58:27,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 100.66 -12447 11033 -23479 -23479 4.536 7.1853 -0.85936 6.2449e+05 2024-05-18 10:59:02,724 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.328834 Performance: 41.970 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:59:07,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 100.15 -12453 10977 -23430 -23430 4.5377 7.1867 -0.85955 6.247e+05 2024-05-18 10:59:43,155 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.331175 Performance: 41.970 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 10:59:48,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350100 70020 99.406 -12469 10895 -23364 -23364 4.5376 7.1886 -0.86142 6.2489e+05 2024-05-18 11:00:23,457 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.338665 Performance: 41.970 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:00:28,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350200 70040 101.03 -12243 11073 -23316 -23316 4.5397 7.1895 -0.86024 6.2507e+05 2024-05-18 11:01:04,057 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.333746 Performance: 41.970 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:01:09,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 99.804 -12606 10939 -23545 -23545 4.542 7.1904 -0.8614 6.2522e+05 2024-05-18 11:01:47,079 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.344207 Performance: 41.970 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:01:52,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350400 70080 99.71 -12547 10928 -23475 -23475 4.5429 7.1912 -0.86192 6.2535e+05 2024-05-18 11:02:29,743 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.331501 Performance: 41.969 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:02:34,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 100.89 -12487 11057 -23544 -23544 4.5446 7.1931 -0.86316 6.255e+05 2024-05-18 11:03:10,903 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.352525 Performance: 41.969 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:03:28,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350600 70120 100.17 -12691 10979 -23670 -23670 4.547 7.1939 -0.8635 6.257e+05 2024-05-18 11:04:02,974 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.334184 Performance: 41.966 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:04:13,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350700 70140 99.808 -12661 10939 -23600 -23600 4.5486 7.1945 -0.86265 6.2589e+05 2024-05-18 11:04:47,658 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.375671 Performance: 41.965 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:04:54,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350800 70160 99.224 -12392 10875 -23267 -23267 4.5508 7.1953 -0.86299 6.2608e+05 2024-05-18 11:05:28,533 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.363017 Performance: 41.965 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:05:34,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350900 70180 100.08 -12486 10969 -23455 -23455 4.5522 7.1972 -0.86339 6.2628e+05 2024-05-18 11:06:11,057 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.354823 Performance: 41.965 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:06:16,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 100.83 -12364 11051 -23416 -23416 4.555 7.1994 -0.86405 6.2647e+05 2024-05-18 11:06:51,364 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.332126 Performance: 41.965 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:06:56,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351100 70220 100.46 -12577 11010 -23587 -23587 4.5567 7.2004 -0.86675 6.266e+05 2024-05-18 11:07:31,711 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.336940 Performance: 41.965 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:07:37,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 98.999 -12782 10850 -23633 -23633 4.5584 7.2017 -0.86656 6.2682e+05 2024-05-18 11:08:13,107 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.335256 Performance: 41.965 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:08:19,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351300 70260 99.661 -12871 10923 -23794 -23794 4.5606 7.2039 -0.8671 6.2696e+05 2024-05-18 11:08:53,994 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.329820 Performance: 41.965 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:09:00,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351400 70280 99.573 -12738 10913 -23652 -23652 4.5617 7.2062 -0.86729 6.2715e+05 2024-05-18 11:09:34,578 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.330478 Performance: 41.966 ns/day 0.572 hours/ns 2.429 steps/s 2024-05-18 11:09:49,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 100.79 -12622 11046 -23668 -23668 4.5624 7.2091 -0.86885 6.2732e+05 2024-05-18 11:10:26,078 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.378267 Performance: 41.963 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:10:31,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351600 70320 100.12 -12782 10973 -23755 -23755 4.5658 7.2099 -0.86978 6.2752e+05 2024-05-18 11:11:07,011 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.363345 Performance: 41.963 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:11:13,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351700 70340 99.164 -12816 10869 -23684 -23684 4.5674 7.2113 -0.87083 6.2769e+05 2024-05-18 11:11:48,045 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.353323 Performance: 41.963 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:11:56,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351800 70360 98.808 -12756 10829 -23585 -23585 4.5689 7.2121 -0.87144 6.2789e+05 2024-05-18 11:12:30,032 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.388052 Performance: 41.963 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:12:36,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351900 70380 99.421 -12891 10897 -23788 -23788 4.5687 7.2138 -0.87096 6.2804e+05 2024-05-18 11:13:11,105 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.346477 Performance: 41.963 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:13:16,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 98.854 -12811 10834 -23646 -23646 4.5726 7.2173 -0.87098 6.282e+05 2024-05-18 11:13:51,011 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.351973 Performance: 41.963 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:13:58,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 100.44 -12568 11009 -23577 -23577 4.5734 7.2195 -0.87081 6.284e+05 2024-05-18 11:14:32,725 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.352476 Performance: 41.963 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:14:39,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352200 70440 99.347 -12708 10889 -23597 -23597 4.5759 7.222 -0.87065 6.2861e+05 2024-05-18 11:15:15,535 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.387878 Performance: 41.962 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:15:22,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352300 70460 99.19 -12747 10871 -23618 -23618 4.5791 7.2233 -0.8695 6.2872e+05 2024-05-18 11:15:56,909 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:00.377433 Performance: 41.962 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:16:04,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 98.607 -12744 10807 -23552 -23552 4.5799 7.2237 -0.87001 6.2891e+05 2024-05-18 11:16:39,267 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.353915 Performance: 41.962 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:16:43,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352500 70500 98.979 -12788 10848 -23637 -23637 4.5803 7.2252 -0.87031 6.2909e+05 2024-05-18 11:17:21,366 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.379582 Performance: 41.962 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:17:27,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352600 70520 100.28 -12905 10991 -23896 -23896 4.5821 7.2267 -0.87087 6.2925e+05 2024-05-18 11:18:02,671 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.387472 Performance: 41.962 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:18:08,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352700 70540 101.95 -12585 11174 -23759 -23759 4.582 7.2296 -0.87062 6.2947e+05 2024-05-18 11:18:43,416 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.375617 Performance: 41.962 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:18:49,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352800 70560 100.6 -12673 11026 -23700 -23700 4.5847 7.2311 -0.87026 6.2963e+05 2024-05-18 11:19:23,636 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.353031 Performance: 41.962 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:19:29,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352900 70580 101.21 -12727 11092 -23819 -23819 4.5847 7.2327 -0.87123 6.2984e+05 2024-05-18 11:20:03,685 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.356249 Performance: 41.962 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:20:17,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353000 70600 100.79 -12828 11047 -23875 -23875 4.5864 7.2355 -0.87178 6.3e+05 2024-05-18 11:20:51,606 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.361088 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:21:01,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353100 70620 99.286 -12777 10882 -23659 -23659 4.5882 7.2348 -0.87188 6.3022e+05 2024-05-18 11:21:35,913 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.343180 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:21:41,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353200 70640 100.68 -12770 11034 -23805 -23805 4.5889 7.2372 -0.87214 6.3036e+05 2024-05-18 11:22:16,464 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.362320 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:22:22,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353300 70660 99.242 -13028 10877 -23905 -23905 4.5903 7.2375 -0.87303 6.305e+05 2024-05-18 11:22:58,276 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.377448 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:23:05,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 99.804 -12942 10939 -23881 -23881 4.5925 7.2383 -0.87213 6.3068e+05 2024-05-18 11:23:40,566 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.376233 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:23:44,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 100.87 -12594 11056 -23649 -23649 4.5938 7.2397 -0.87208 6.3091e+05 2024-05-18 11:24:20,931 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.363164 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:24:26,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353600 70720 101.26 -12702 11098 -23800 -23800 4.5943 7.2423 -0.87395 6.311e+05 2024-05-18 11:25:01,247 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.347970 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:25:06,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353700 70740 101.25 -12759 11097 -23856 -23856 4.5965 7.2444 -0.87441 6.3125e+05 2024-05-18 11:25:41,818 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.353428 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:25:47,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353800 70760 99.488 -12685 10904 -23589 -23589 4.5978 7.2452 -0.87517 6.315e+05 2024-05-18 11:26:23,236 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.350410 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:26:29,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353900 70780 100.67 -12482 11034 -23516 -23516 4.5978 7.2465 -0.87736 6.3161e+05 2024-05-18 11:27:04,135 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.343541 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:27:10,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 99.664 -12516 10923 -23440 -23440 4.5982 7.2478 -0.87738 6.3183e+05 2024-05-18 11:27:44,842 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.360292 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:27:50,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354100 70820 99.188 -12629 10871 -23500 -23500 4.6009 7.2482 -0.87757 6.3199e+05 2024-05-18 11:28:25,054 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.353760 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:28:29,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354200 70840 100.62 -12614 11028 -23642 -23642 4.6015 7.2507 -0.87988 6.3215e+05 2024-05-18 11:29:04,458 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.361055 Performance: 41.961 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:29:15,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354300 70860 99.307 -12790 10884 -23674 -23674 4.6015 7.2505 -0.87961 6.3232e+05 2024-05-18 11:29:50,416 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.373684 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:29:55,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354400 70880 101.2 -12396 11091 -23487 -23487 4.604 7.251 -0.87997 6.3251e+05 2024-05-18 11:30:30,770 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.355915 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:30:35,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 100.97 -12414 11067 -23480 -23480 4.6039 7.2513 -0.88131 6.3267e+05 2024-05-18 11:31:13,179 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.373814 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:31:18,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354600 70920 99.103 -12753 10862 -23615 -23615 4.6044 7.2509 -0.88214 6.3283e+05 2024-05-18 11:31:53,067 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.347680 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:31:58,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354700 70940 99.868 -12597 10946 -23542 -23542 4.6055 7.2537 -0.88139 6.3304e+05 2024-05-18 11:32:32,824 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.382102 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:32:38,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354800 70960 99.998 -12623 10960 -23583 -23583 4.608 7.2544 -0.88117 6.332e+05 2024-05-18 11:33:13,851 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.351690 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:33:19,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354900 70980 99.278 -12755 10881 -23636 -23636 4.6105 7.2553 -0.88075 6.3335e+05 2024-05-18 11:33:54,548 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.347681 Performance: 41.960 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:33:59,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 98.571 -12694 10804 -23497 -23497 4.6121 7.258 -0.88117 6.3353e+05 2024-05-18 11:34:34,535 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.354685 Performance: 41.961 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:34:40,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355100 71020 100.89 -12579 11057 -23636 -23636 4.6139 7.2603 -0.8818 6.3367e+05 2024-05-18 11:35:14,482 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.330902 Performance: 41.961 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:35:28,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355200 71040 99.163 -12581 10868 -23449 -23449 4.6141 7.2613 -0.88176 6.3391e+05 2024-05-18 11:36:03,012 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.366239 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:36:08,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355300 71060 99.552 -12715 10911 -23626 -23626 4.616 7.2625 -0.88285 6.3407e+05 2024-05-18 11:36:43,131 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.354782 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:36:51,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 98.571 -12540 10804 -23343 -23343 4.6177 7.263 -0.88462 6.3429e+05 2024-05-18 11:37:26,170 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.349806 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:37:31,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 99.719 -12618 10929 -23547 -23547 4.6188 7.2615 -0.88475 6.3443e+05 2024-05-18 11:38:06,553 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.377269 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:38:13,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355600 71120 97.824 -12778 10722 -23499 -23499 4.6205 7.262 -0.88544 6.3459e+05 2024-05-18 11:38:48,820 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.344971 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:38:54,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355700 71140 98.109 -12799 10753 -23552 -23552 4.6217 7.2614 -0.88455 6.3479e+05 2024-05-18 11:39:28,834 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.353743 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:39:34,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355800 71160 99.873 -12324 10946 -23270 -23270 4.6219 7.2613 -0.88287 6.3497e+05 2024-05-18 11:40:08,751 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.365033 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:40:14,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355900 71180 99.43 -12276 10898 -23173 -23173 4.6248 7.2625 -0.88342 6.3517e+05 2024-05-18 11:40:49,577 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.352975 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:40:59,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 99.724 -12434 10930 -23364 -23364 4.6251 7.2624 -0.88241 6.3534e+05 2024-05-18 11:41:35,006 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.343700 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:41:40,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356100 71220 100.49 -12259 11014 -23273 -23273 4.6248 7.2644 -0.88431 6.3554e+05 2024-05-18 11:42:14,947 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.337866 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:42:23,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 99.125 -12255 10864 -23119 -23119 4.6242 7.2653 -0.88426 6.3572e+05 2024-05-18 11:42:58,814 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.362081 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:43:04,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356300 71260 99.905 -12153 10950 -23103 -23103 4.6245 7.2656 -0.8834 6.3589e+05 2024-05-18 11:43:39,919 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.372369 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:43:46,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356400 71280 100.1 -12584 10971 -23555 -23555 4.6248 7.2664 -0.88395 6.3601e+05 2024-05-18 11:44:20,837 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.350047 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:44:26,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 100.66 -12143 11033 -23176 -23176 4.6248 7.2687 -0.8846 6.362e+05 2024-05-18 11:45:02,828 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.348034 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:45:08,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356600 71320 99.758 -12394 10934 -23328 -23328 4.6259 7.269 -0.88477 6.3637e+05 2024-05-18 11:45:43,033 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.351987 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:45:47,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356700 71340 98.863 -12332 10835 -23167 -23167 4.6268 7.2695 -0.88395 6.3658e+05 2024-05-18 11:46:23,231 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.358215 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:46:28,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356800 71360 98.653 -12449 10813 -23262 -23262 4.6284 7.2718 -0.88281 6.3675e+05 2024-05-18 11:47:03,455 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.359106 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:47:09,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 100.25 -12245 10987 -23232 -23232 4.6297 7.2726 -0.88324 6.3695e+05 2024-05-18 11:47:44,769 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.349376 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:47:48,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 99.464 -12415 10901 -23317 -23317 4.6294 7.2745 -0.8834 6.3712e+05 2024-05-18 11:48:25,131 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.381732 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:48:30,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357100 71420 99.549 -12221 10911 -23132 -23132 4.6303 7.2748 -0.88199 6.3727e+05 2024-05-18 11:49:06,790 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.374778 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:49:13,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357200 71440 101.57 -12043 11132 -23175 -23175 4.6315 7.2761 -0.88228 6.3748e+05 2024-05-18 11:49:48,278 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.363247 Performance: 41.958 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:49:52,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 97.972 -12511 10738 -23249 -23249 4.6331 7.2756 -0.88338 6.3759e+05 2024-05-18 11:50:28,039 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.352893 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:50:33,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357400 71480 100.45 -12294 11010 -23303 -23303 4.6344 7.2765 -0.88315 6.3777e+05 2024-05-18 11:51:08,597 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.377133 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:51:14,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357500 71500 100.53 -12344 11018 -23362 -23362 4.6348 7.2761 -0.88357 6.3795e+05 2024-05-18 11:51:49,154 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.354143 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:51:54,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357600 71520 98.874 -12338 10837 -23174 -23174 4.6353 7.2788 -0.88305 6.3814e+05 2024-05-18 11:52:29,497 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.354712 Performance: 41.959 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:52:46,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357700 71540 100.16 -12269 10977 -23246 -23246 4.6366 7.2792 -0.88496 6.3832e+05 2024-05-18 11:53:20,977 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.327804 Performance: 41.956 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:53:30,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357800 71560 100.66 -12514 11032 -23546 -23546 4.6369 7.2807 -0.88735 6.3844e+05 2024-05-18 11:54:10,212 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.330730 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:54:16,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357900 71580 100.56 -12618 11022 -23640 -23640 4.6384 7.2805 -0.8894 6.3863e+05 2024-05-18 11:54:51,718 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.331909 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:54:56,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358000 71600 99.79 -12685 10937 -23622 -23622 4.6376 7.2824 -0.89255 6.3881e+05 2024-05-18 11:55:32,345 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.330162 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:55:38,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358100 71620 99.768 -12699 10935 -23634 -23634 4.6385 7.2835 -0.89397 6.3902e+05 2024-05-18 11:56:14,327 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.355779 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:56:19,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358200 71640 98.864 -12616 10836 -23451 -23451 4.6413 7.2861 -0.89512 6.3925e+05 2024-05-18 11:56:53,736 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.343030 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:56:59,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358300 71660 101.11 -12326 11081 -23408 -23408 4.6434 7.2885 -0.89453 6.3941e+05 2024-05-18 11:57:34,252 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.348985 Performance: 41.955 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:57:39,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358400 71680 100.88 -12541 11056 -23597 -23597 4.6449 7.2889 -0.89327 6.3955e+05 2024-05-18 11:58:14,562 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.352642 Performance: 41.955 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:58:20,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 99.023 -12590 10853 -23443 -23443 4.6464 7.2907 -0.89251 6.3975e+05 2024-05-18 11:58:56,926 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.377688 Performance: 41.955 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:59:03,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358600 71720 100.17 -12609 10979 -23588 -23588 4.6468 7.2902 -0.89161 6.3995e+05 2024-05-18 11:59:38,300 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.339826 Performance: 41.955 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 11:59:46,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358700 71740 100.97 -12700 11067 -23767 -23767 4.6482 7.2913 -0.89422 6.4006e+05 2024-05-18 12:00:22,017 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.335943 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:00:28,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358800 71760 100.94 -12690 11064 -23753 -23753 4.6494 7.2916 -0.89498 6.4025e+05 2024-05-18 12:01:03,302 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.343561 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:01:08,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358900 71780 100.8 -12459 11047 -23507 -23507 4.6523 7.2912 -0.89403 6.4046e+05 2024-05-18 12:01:44,453 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.350035 Performance: 41.954 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:01:52,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 100.44 -12592 11009 -23601 -23601 4.654 7.2916 -0.89346 6.4061e+05 2024-05-18 12:02:26,892 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.374819 Performance: 41.953 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:02:32,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359100 71820 101.09 -12520 11079 -23599 -23599 4.6562 7.2941 -0.89453 6.4079e+05 2024-05-18 12:03:09,055 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.350765 Performance: 41.953 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:03:15,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359200 71840 100 -12497 10960 -23457 -23457 4.6588 7.2952 -0.89559 6.4101e+05 2024-05-18 12:03:51,275 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.367466 Performance: 41.953 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:03:57,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359300 71860 99.687 -12437 10926 -23363 -23363 4.6612 7.296 -0.89723 6.4118e+05 2024-05-18 12:04:31,990 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.352295 Performance: 41.953 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:04:37,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359400 71880 101.06 -12596 11076 -23672 -23672 4.6628 7.2969 -0.89811 6.4133e+05 2024-05-18 12:05:13,274 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.341757 Performance: 41.953 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:05:20,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 101.26 -12552 11098 -23650 -23650 4.6655 7.2986 -0.89767 6.4152e+05 2024-05-18 12:05:57,192 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.354979 Performance: 41.952 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:06:02,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 100.43 -12358 11008 -23366 -23366 4.6687 7.3 -0.89742 6.4171e+05 2024-05-18 12:06:37,150 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.360257 Performance: 41.953 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:06:43,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359700 71940 99.329 -12727 10887 -23614 -23614 4.6707 7.3007 -0.89733 6.419e+05 2024-05-18 12:07:20,758 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.370956 Performance: 41.952 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:07:29,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 100.04 -12669 10964 -23633 -23633 4.6731 7.3026 -0.89624 6.4205e+05 2024-05-18 12:08:04,477 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.339832 Performance: 41.951 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:08:10,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359900 71980 98.665 -12808 10814 -23622 -23622 4.6742 7.3047 -0.89611 6.4224e+05 2024-05-18 12:08:46,026 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.327804 Performance: 41.951 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:08:53,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 98.865 -13001 10836 -23837 -23837 4.6758 7.3047 -0.89759 6.4243e+05 2024-05-18 12:09:27,786 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.327156 Performance: 41.951 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:09:37,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360100 72020 99.493 -12587 10905 -23492 -23492 4.678 7.3079 -0.89856 6.4261e+05 2024-05-18 12:10:12,426 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.356924 Performance: 41.950 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:10:18,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360200 72040 99.917 -12458 10951 -23409 -23409 4.6797 7.3082 -0.89954 6.428e+05 2024-05-18 12:10:52,503 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.358221 Performance: 41.950 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:10:58,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360300 72060 101.93 -12417 11172 -23589 -23589 4.681 7.309 -0.89988 6.4299e+05 2024-05-18 12:11:33,522 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.343540 Performance: 41.950 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:11:38,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360400 72080 99.802 -12702 10938 -23641 -23641 4.6829 7.3092 -0.90051 6.4316e+05 2024-05-18 12:12:14,079 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.339774 Performance: 41.950 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:12:20,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360500 72100 100.97 -12445 11067 -23512 -23512 4.6867 7.3098 -0.90102 6.4334e+05 2024-05-18 12:12:55,393 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.329545 Performance: 41.950 ns/day 0.572 hours/ns 2.428 steps/s 2024-05-18 12:13:21,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360600 72120 100.61 -12659 11026 -23686 -23686 4.6861 7.3104 -0.90089 6.4352e+05 2024-05-18 12:13:57,744 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.338472 Performance: 41.944 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-18 12:14:07,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360700 72140 100.57 -12559 11023 -23581 -23581 4.688 7.3119 -0.89917 6.437e+05 2024-05-18 12:14:42,571 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.363175 Performance: 41.943 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-18 12:15:09,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360800 72160 98.88 -12746 10837 -23583 -23583 4.6892 7.312 -0.89955 6.4391e+05 2024-05-18 12:15:45,031 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.363942 Performance: 41.937 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-18 12:15:56,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360900 72180 101.36 -12484 11109 -23594 -23594 4.6898 7.3127 -0.90013 6.4409e+05 2024-05-18 12:16:33,257 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.329422 Performance: 41.935 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-18 12:16:38,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361000 72200 100.3 -12517 10992 -23509 -23509 4.6908 7.3126 -0.90245 6.4431e+05 2024-05-18 12:17:13,224 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.329411 Performance: 41.936 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-18 12:17:24,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361100 72220 99.768 -12673 10935 -23608 -23608 4.6904 7.3145 -0.90211 6.4447e+05 2024-05-18 12:17:59,284 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.358986 Performance: 41.934 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-18 12:18:05,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361200 72240 100.1 -12419 10971 -23390 -23390 4.6921 7.315 -0.90338 6.4464e+05 2024-05-18 12:18:40,907 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.375642 Performance: 41.934 ns/day 0.572 hours/ns 2.427 steps/s 2024-05-18 12:19:08,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361300 72260 99.906 -12285 10950 -23235 -23235 4.693 7.3156 -0.90249 6.4481e+05 2024-05-18 12:19:43,651 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.361024 Performance: 41.928 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:19:55,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361400 72280 99.573 -12474 10913 -23388 -23388 4.693 7.3158 -0.90276 6.4498e+05 2024-05-18 12:20:30,401 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.354714 Performance: 41.927 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:20:37,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 99.647 -12505 10921 -23427 -23427 4.6955 7.3162 -0.90039 6.4517e+05 2024-05-18 12:21:13,824 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.368909 Performance: 41.926 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:21:19,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 100 -12396 10960 -23356 -23356 4.6949 7.3172 -0.90049 6.4537e+05 2024-05-18 12:21:55,205 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.381109 Performance: 41.926 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:22:01,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 100.21 -12250 10984 -23234 -23234 4.6959 7.3186 -0.90249 6.4558e+05 2024-05-18 12:22:36,143 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.344941 Performance: 41.926 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:22:42,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361800 72360 99.655 -12245 10922 -23167 -23167 4.6952 7.3216 -0.90447 6.4576e+05 2024-05-18 12:23:18,076 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.372713 Performance: 41.926 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:23:24,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361900 72380 100.84 -12257 11052 -23310 -23310 4.6962 7.3221 -0.90369 6.4594e+05 2024-05-18 12:23:59,791 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.374744 Performance: 41.926 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:24:06,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362000 72400 99.766 -12491 10934 -23426 -23426 4.6976 7.3245 -0.90458 6.4608e+05 2024-05-18 12:24:42,059 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.382472 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:24:47,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362100 72420 99.19 -12472 10871 -23343 -23343 4.6972 7.3253 -0.90287 6.4623e+05 2024-05-18 12:25:24,623 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.341358 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:25:32,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362200 72440 100.97 -12251 11066 -23317 -23317 4.6982 7.3259 -0.90325 6.4641e+05 2024-05-18 12:26:07,322 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.354715 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:26:14,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362300 72460 99.245 -12237 10877 -23114 -23114 4.7006 7.3268 -0.90375 6.4656e+05 2024-05-18 12:26:48,687 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.340747 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:26:55,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 101.18 -12284 11090 -23374 -23374 4.7025 7.3266 -0.90474 6.467e+05 2024-05-18 12:27:30,665 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.350620 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:27:37,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 98.785 -12491 10827 -23318 -23318 4.7032 7.326 -0.90428 6.4689e+05 2024-05-18 12:28:11,918 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.351064 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:28:20,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362600 72520 100.26 -12329 10989 -23317 -23317 4.7046 7.327 -0.90289 6.4704e+05 2024-05-18 12:28:55,201 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.363471 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:29:00,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 100.75 -12396 11042 -23438 -23438 4.7067 7.3276 -0.90467 6.4721e+05 2024-05-18 12:29:35,495 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.353127 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:29:41,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362800 72560 100.07 -12118 10968 -23086 -23086 4.7082 7.329 -0.90428 6.4741e+05 2024-05-18 12:30:16,358 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.345112 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:30:23,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362900 72580 99.833 -12277 10942 -23218 -23218 4.7096 7.3306 -0.90489 6.4759e+05 2024-05-18 12:30:58,975 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.352030 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:31:04,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 100.92 -12128 11061 -23189 -23189 4.7123 7.3312 -0.90672 6.4776e+05 2024-05-18 12:31:39,807 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.385071 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:31:46,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 98.669 -12406 10814 -23220 -23220 4.7163 7.3336 -0.90703 6.4795e+05 2024-05-18 12:32:20,888 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.355482 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:32:26,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363200 72640 100.02 -12194 10962 -23156 -23156 4.7172 7.3364 -0.90634 6.4814e+05 2024-05-18 12:33:01,350 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.361512 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:33:07,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 100.36 -12048 11000 -23048 -23048 4.7197 7.338 -0.9078 6.483e+05 2024-05-18 12:33:42,362 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.365944 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:33:48,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363400 72680 99.542 -12280 10910 -23190 -23190 4.7206 7.3371 -0.90886 6.4843e+05 2024-05-18 12:34:23,127 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.339563 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:34:28,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363500 72700 101.4 -11913 11113 -23026 -23026 4.723 7.339 -0.90809 6.4865e+05 2024-05-18 12:35:03,499 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.362223 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:35:08,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363600 72720 100.39 -12270 11003 -23273 -23273 4.7249 7.3401 -0.90832 6.4881e+05 2024-05-18 12:35:43,571 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.353890 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:35:49,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 100.93 -12042 11062 -23105 -23105 4.725 7.3419 -0.90708 6.4901e+05 2024-05-18 12:36:25,784 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.378977 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:36:31,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363800 72760 101.12 -12034 11083 -23117 -23117 4.7266 7.3408 -0.90641 6.4921e+05 2024-05-18 12:37:05,883 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.349819 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:37:11,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363900 72780 98.794 -12481 10828 -23309 -23309 4.7273 7.3405 -0.90687 6.4938e+05 2024-05-18 12:37:47,921 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.353053 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:37:52,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 101.03 -11871 11073 -22944 -22944 4.7296 7.3411 -0.90976 6.4964e+05 2024-05-18 12:38:27,876 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.357432 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:38:33,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364100 72820 99.504 -12325 10906 -23231 -23231 4.7324 7.3414 -0.90992 6.4976e+05 2024-05-18 12:39:08,193 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.339119 Performance: 41.925 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:39:12,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364200 72840 98.901 -12199 10840 -23038 -23038 4.7347 7.3423 -0.91072 6.4997e+05 2024-05-18 12:39:47,975 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.354277 Performance: 41.926 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:39:53,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364300 72860 101.39 -12040 11113 -23153 -23153 4.7346 7.3437 -0.91292 6.5012e+05 2024-05-18 12:40:28,284 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.358400 Performance: 41.926 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:40:33,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364400 72880 99.315 -12293 10885 -23178 -23178 4.7355 7.3439 -0.91338 6.5029e+05 2024-05-18 12:41:08,567 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.353014 Performance: 41.926 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:41:21,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 98.595 -12300 10806 -23106 -23106 4.7377 7.3457 -0.91384 6.5053e+05 2024-05-18 12:41:56,538 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.362332 Performance: 41.924 ns/day 0.572 hours/ns 2.426 steps/s 2024-05-18 12:42:18,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 100.75 -12115 11042 -23158 -23158 4.7388 7.3468 -0.91404 6.5067e+05 2024-05-18 12:42:53,679 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.351915 Performance: 41.920 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 12:43:03,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364700 72940 99.616 -12326 10918 -23244 -23244 4.7408 7.3469 -0.91417 6.5083e+05 2024-05-18 12:43:41,917 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.377573 Performance: 41.918 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 12:43:51,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364800 72960 99.932 -12164 10953 -23117 -23117 4.7424 7.3473 -0.9151 6.5105e+05 2024-05-18 12:44:27,554 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.331793 Performance: 41.917 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 12:44:39,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364900 72980 98.61 -12387 10808 -23195 -23195 4.7444 7.3479 -0.91724 6.512e+05 2024-05-18 12:45:15,803 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.350339 Performance: 41.915 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 12:45:24,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 100.51 -12235 11016 -23251 -23251 4.7461 7.3481 -0.91596 6.514e+05 2024-05-18 12:45:59,747 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.353094 Performance: 41.914 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 12:46:10,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365100 73020 99.814 -12288 10940 -23228 -23228 4.749 7.3496 -0.91613 6.5155e+05 2024-05-18 12:46:44,767 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.354039 Performance: 41.913 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 12:46:58,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365200 73040 101.05 -11920 11075 -22995 -22995 4.7505 7.3493 -0.91672 6.5172e+05 2024-05-18 12:47:35,620 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.349791 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:47:45,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365300 73060 99.789 -12034 10937 -22971 -22971 4.7532 7.3507 -0.91692 6.5191e+05 2024-05-18 12:48:20,429 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.356433 Performance: 41.909 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:48:26,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 99.924 -12247 10952 -23199 -23199 4.7566 7.3518 -0.91729 6.5204e+05 2024-05-18 12:49:00,755 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.353254 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:49:06,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 100.07 -12293 10968 -23261 -23261 4.7571 7.352 -0.91817 6.522e+05 2024-05-18 12:49:41,130 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.353236 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:49:46,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365600 73120 100.62 -12103 11028 -23131 -23131 4.7581 7.3525 -0.91958 6.5236e+05 2024-05-18 12:50:21,347 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.352781 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:50:27,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365700 73140 100.86 -11946 11054 -23001 -23001 4.759 7.3518 -0.92047 6.5258e+05 2024-05-18 12:51:02,185 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.349250 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:51:07,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365800 73160 100.18 -12213 10980 -23193 -23193 4.7608 7.3537 -0.92019 6.527e+05 2024-05-18 12:51:42,425 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.362927 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:51:47,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365900 73180 100.9 -11929 11059 -22988 -22988 4.7632 7.3539 -0.92135 6.529e+05 2024-05-18 12:52:22,738 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.350683 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:52:29,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366000 73200 99.966 -12057 10956 -23014 -23014 4.765 7.3534 -0.92234 6.531e+05 2024-05-18 12:53:03,547 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.344258 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:53:09,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366100 73220 98.972 -12215 10847 -23063 -23063 4.7679 7.3561 -0.92339 6.5329e+05 2024-05-18 12:53:44,271 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.348659 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:53:49,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366200 73240 98.648 -12570 10812 -23382 -23382 4.7677 7.357 -0.92531 6.5345e+05 2024-05-18 12:54:24,865 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.341976 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:54:32,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366300 73260 100.17 -12068 10978 -23046 -23046 4.7695 7.3576 -0.92546 6.5366e+05 2024-05-18 12:55:06,286 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.346344 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:55:11,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366400 73280 100.45 -12031 11009 -23040 -23040 4.773 7.3588 -0.92603 6.5381e+05 2024-05-18 12:55:46,641 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.355204 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:55:56,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366500 73300 99.185 -12185 10871 -23056 -23056 4.7739 7.3592 -0.92573 6.5395e+05 2024-05-18 12:56:30,982 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.346296 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:56:35,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366600 73320 101.13 -11856 11084 -22940 -22940 4.7745 7.3587 -0.92587 6.5414e+05 2024-05-18 12:57:10,969 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.357426 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:57:16,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366700 73340 100 -12124 10961 -23084 -23084 4.7768 7.3601 -0.92619 6.5428e+05 2024-05-18 12:57:51,271 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.352767 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:57:56,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366800 73360 98.712 -12249 10819 -23068 -23068 4.7792 7.3596 -0.92806 6.5446e+05 2024-05-18 12:58:33,957 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.355308 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:58:41,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 99.738 -12294 10931 -23225 -23225 4.7801 7.3606 -0.92851 6.5464e+05 2024-05-18 12:59:15,365 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.352386 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 12:59:21,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367000 73400 99.583 -12136 10914 -23050 -23050 4.7795 7.3603 -0.92956 6.5486e+05 2024-05-18 12:59:55,936 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.353641 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:00:03,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367100 73420 99.232 -12402 10876 -23278 -23278 4.7816 7.3595 -0.9315 6.5501e+05 2024-05-18 13:00:38,286 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.348512 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:00:43,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367200 73440 100.07 -12234 10967 -23201 -23201 4.7831 7.3607 -0.93133 6.5519e+05 2024-05-18 13:01:18,923 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.356039 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:01:25,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367300 73460 102.29 -12059 11211 -23270 -23270 4.785 7.3606 -0.93232 6.5536e+05 2024-05-18 13:02:00,112 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.355422 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:02:06,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367400 73480 99.635 -12150 10920 -23070 -23070 4.7873 7.3617 -0.93167 6.5553e+05 2024-05-18 13:02:40,596 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.353552 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:02:47,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 100.34 -12035 10998 -23033 -23033 4.789 7.3642 -0.93377 6.5571e+05 2024-05-18 13:03:22,093 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.345893 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:03:27,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 98.87 -12260 10836 -23097 -23097 4.7925 7.3641 -0.93497 6.5589e+05 2024-05-18 13:04:02,314 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.334843 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:04:08,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367700 73540 100.1 -12309 10971 -23279 -23279 4.7944 7.3653 -0.93495 6.5606e+05 2024-05-18 13:04:43,007 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.329493 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:04:48,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367800 73560 99.968 -12017 10957 -22974 -22974 4.7954 7.3656 -0.93703 6.5623e+05 2024-05-18 13:05:22,748 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.328065 Performance: 41.912 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:05:29,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367900 73580 100.27 -12079 10990 -23068 -23068 4.7961 7.3673 -0.93594 6.564e+05 2024-05-18 13:06:03,652 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.333909 Performance: 41.912 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:06:08,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368000 73600 99.853 -12220 10944 -23164 -23164 4.7965 7.3666 -0.93765 6.5653e+05 2024-05-18 13:06:43,567 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.334682 Performance: 41.912 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:06:48,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368100 73620 99.795 -12211 10938 -23149 -23149 4.7988 7.3667 -0.93815 6.5671e+05 2024-05-18 13:07:23,442 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.332444 Performance: 41.912 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:07:29,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368200 73640 100.6 -12171 11025 -23197 -23197 4.7999 7.3672 -0.93771 6.5688e+05 2024-05-18 13:08:04,374 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.334651 Performance: 41.913 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:08:10,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368300 73660 100.68 -12269 11035 -23304 -23304 4.8012 7.3676 -0.93735 6.5703e+05 2024-05-18 13:08:45,389 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.330616 Performance: 41.913 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:08:51,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368400 73680 99.731 -12082 10931 -23013 -23013 4.8021 7.3677 -0.93683 6.5721e+05 2024-05-18 13:09:25,699 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.334254 Performance: 41.913 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 13:09:31,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 99.673 -12090 10924 -23015 -23015 4.8024 7.3686 -0.93659 6.5741e+05 2024-05-18 13:10:05,992 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.339828 Performance: 41.913 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 13:10:11,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368600 73720 100.7 -12025 11037 -23062 -23062 4.8042 7.3686 -0.93556 6.5756e+05 2024-05-18 13:10:45,933 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.363511 Performance: 41.913 ns/day 0.573 hours/ns 2.426 steps/s 2024-05-18 13:10:53,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368700 73740 99.439 -12226 10899 -23125 -23125 4.8063 7.3696 -0.93657 6.5773e+05 2024-05-18 13:11:30,858 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.380770 Performance: 41.912 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:11:41,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368800 73760 101.31 -11839 11103 -22942 -22942 4.8079 7.3706 -0.93531 6.5791e+05 2024-05-18 13:12:18,473 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.335381 Performance: 41.911 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:12:28,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368900 73780 99.407 -12139 10895 -23034 -23034 4.8115 7.3723 -0.93684 6.581e+05 2024-05-18 13:13:03,466 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.340758 Performance: 41.910 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:13:11,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 99.456 -12084 10901 -22984 -22984 4.8146 7.3738 -0.9371 6.5828e+05 2024-05-18 13:13:45,876 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.337574 Performance: 41.909 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:13:56,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369100 73820 99.962 -11944 10956 -22899 -22899 4.8155 7.3749 -0.93636 6.5843e+05 2024-05-18 13:14:32,983 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.329460 Performance: 41.908 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:14:44,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369200 73840 99.625 -12185 10919 -23104 -23104 4.8178 7.376 -0.93636 6.5859e+05 2024-05-18 13:15:19,601 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.354860 Performance: 41.906 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:15:29,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369300 73860 99.669 -12212 10924 -23136 -23136 4.8194 7.3776 -0.9338 6.5878e+05 2024-05-18 13:16:07,971 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.353569 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:16:15,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369400 73880 99.882 -11990 10947 -22937 -22937 4.8226 7.3771 -0.93434 6.5897e+05 2024-05-18 13:16:49,491 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.336947 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:16:54,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369500 73900 99.674 -11980 10924 -22904 -22904 4.8236 7.3777 -0.93603 6.5915e+05 2024-05-18 13:17:29,917 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.352328 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:17:39,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369600 73920 99.981 -12164 10958 -23122 -23122 4.8241 7.3787 -0.93634 6.5933e+05 2024-05-18 13:18:13,241 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.332685 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:18:19,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 101.56 -11951 11131 -23082 -23082 4.8269 7.3796 -0.93575 6.5949e+05 2024-05-18 13:18:54,508 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.332660 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:19:01,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369800 73960 101.44 -12063 11118 -23181 -23181 4.8288 7.3813 -0.9366 6.5967e+05 2024-05-18 13:19:36,149 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.339596 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:19:42,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369900 73980 101.15 -12116 11086 -23202 -23202 4.8306 7.3819 -0.93733 6.5983e+05 2024-05-18 13:20:16,996 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.340359 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:20:22,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 100.1 -12118 10972 -23089 -23089 4.8315 7.3837 -0.93738 6.6005e+05 2024-05-18 13:20:57,815 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.349801 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:21:03,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 100.62 -11971 11028 -22998 -22998 4.8341 7.3837 -0.93529 6.6021e+05 2024-05-18 13:21:39,688 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.382796 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:21:46,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370200 74040 99.155 -12299 10868 -23166 -23166 4.8343 7.3857 -0.93698 6.6035e+05 2024-05-18 13:22:21,126 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.360506 Performance: 41.904 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:22:30,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 99.716 -12222 10929 -23151 -23151 4.837 7.3845 -0.93784 6.6056e+05 2024-05-18 13:23:05,614 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.335335 Performance: 41.903 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:23:11,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370400 74080 101.41 -12031 11115 -23146 -23146 4.8385 7.3852 -0.93891 6.6074e+05 2024-05-18 13:23:46,038 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.348507 Performance: 41.903 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:23:51,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 99.885 -12242 10947 -23189 -23189 4.8401 7.3866 -0.9372 6.6091e+05 2024-05-18 13:24:29,437 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.353289 Performance: 41.902 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:24:35,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370600 74120 101 -12209 11070 -23279 -23279 4.842 7.3891 -0.93695 6.6111e+05 2024-05-18 13:25:11,618 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.394095 Performance: 41.902 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:25:18,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370700 74140 101.12 -12021 11083 -23104 -23104 4.844 7.3907 -0.93676 6.6129e+05 2024-05-18 13:25:53,814 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.354183 Performance: 41.902 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:26:01,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 100.92 -12144 11061 -23205 -23205 4.847 7.391 -0.93737 6.6146e+05 2024-05-18 13:26:36,645 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.329250 Performance: 41.901 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:26:41,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 100.49 -12040 11013 -23053 -23053 4.8478 7.3899 -0.93645 6.6168e+05 2024-05-18 13:27:18,270 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.376897 Performance: 41.901 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:27:25,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 99.633 -12070 10920 -22990 -22990 4.849 7.3903 -0.93628 6.6184e+05 2024-05-18 13:27:59,989 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.353437 Performance: 41.901 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:28:06,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371100 74220 99.868 -12170 10946 -23115 -23115 4.8499 7.3897 -0.93643 6.6199e+05 2024-05-18 13:28:41,397 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.344955 Performance: 41.901 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:28:55,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371200 74240 99.876 -12202 10947 -23149 -23149 4.8516 7.3909 -0.93586 6.6214e+05 2024-05-18 13:29:29,758 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.336368 Performance: 41.899 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:29:41,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371300 74260 99.347 -12285 10889 -23174 -23174 4.8536 7.3921 -0.93516 6.6233e+05 2024-05-18 13:30:17,981 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.368295 Performance: 41.897 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:30:23,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371400 74280 99.169 -12621 10869 -23490 -23490 4.8544 7.3937 -0.93409 6.6243e+05 2024-05-18 13:30:58,169 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.346096 Performance: 41.898 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:31:06,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371500 74300 98.736 -12505 10822 -23327 -23327 4.8553 7.3945 -0.9343 6.6264e+05 2024-05-18 13:31:40,224 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.338052 Performance: 41.897 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:31:52,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371600 74320 99.552 -12333 10911 -23244 -23244 4.8584 7.3952 -0.93494 6.628e+05 2024-05-18 13:32:26,730 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.336851 Performance: 41.896 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:32:33,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371700 74340 101.31 -12361 11104 -23464 -23464 4.8601 7.3972 -0.93584 6.6298e+05 2024-05-18 13:33:09,977 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.333120 Performance: 41.895 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:33:16,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371800 74360 99.449 -12509 10900 -23408 -23408 4.8631 7.3971 -0.93518 6.632e+05 2024-05-18 13:33:50,191 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.333960 Performance: 41.896 ns/day 0.573 hours/ns 2.425 steps/s 2024-05-18 13:33:58,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371900 74380 98.91 -12607 10841 -23447 -23447 4.8632 7.3966 -0.93525 6.6338e+05 2024-05-18 13:34:35,901 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.336985 Performance: 41.894 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:34:42,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 99.032 -12534 10854 -23388 -23388 4.8654 7.3972 -0.93513 6.6356e+05 2024-05-18 13:35:16,495 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.346661 Performance: 41.895 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:35:22,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372100 74420 100.2 -12578 10982 -23561 -23561 4.8683 7.399 -0.93579 6.6372e+05 2024-05-18 13:35:57,323 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.357342 Performance: 41.895 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:36:05,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372200 74440 101.25 -12227 11097 -23324 -23324 4.8684 7.3999 -0.93689 6.6391e+05 2024-05-18 13:36:40,935 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.388338 Performance: 41.894 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:36:47,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372300 74460 100.65 -12376 11032 -23407 -23407 4.8716 7.4006 -0.93582 6.6407e+05 2024-05-18 13:37:22,225 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.359749 Performance: 41.894 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:37:37,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372400 74480 98.927 -12602 10843 -23444 -23444 4.874 7.402 -0.93467 6.6423e+05 2024-05-18 13:38:17,579 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.361890 Performance: 41.890 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:38:28,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372500 74500 99.648 -12488 10922 -23409 -23409 4.8757 7.4036 -0.93552 6.6437e+05 2024-05-18 13:39:03,720 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.378706 Performance: 41.889 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:39:20,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 99.639 -12567 10921 -23488 -23488 4.8768 7.4034 -0.93605 6.6453e+05 2024-05-18 13:39:56,002 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.344988 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:40:00,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 100.86 -12416 11055 -23470 -23470 4.879 7.4045 -0.93579 6.6469e+05 2024-05-18 13:40:36,453 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.360329 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:40:42,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372800 74560 99.465 -12609 10901 -23510 -23510 4.8811 7.4054 -0.93476 6.6489e+05 2024-05-18 13:41:16,859 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.370439 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:41:21,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372900 74580 99.951 -12597 10955 -23552 -23552 4.8836 7.4063 -0.93527 6.651e+05 2024-05-18 13:41:56,872 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.360114 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:42:03,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 99.823 -12558 10941 -23498 -23498 4.8859 7.4082 -0.93615 6.6527e+05 2024-05-18 13:42:38,073 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.343145 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:42:42,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373100 74620 98.86 -12611 10835 -23446 -23446 4.8853 7.4101 -0.93489 6.6546e+05 2024-05-18 13:43:19,735 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.385313 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:43:25,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373200 74640 99.779 -12528 10936 -23464 -23464 4.8874 7.41 -0.93537 6.6562e+05 2024-05-18 13:44:00,501 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.338976 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:44:06,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373300 74660 100.43 -12514 11007 -23521 -23521 4.8898 7.4098 -0.93508 6.6582e+05 2024-05-18 13:44:42,435 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.343991 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:44:47,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373400 74680 100.55 -12535 11021 -23555 -23555 4.8917 7.4087 -0.93476 6.6597e+05 2024-05-18 13:45:23,565 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.350294 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:45:29,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373500 74700 100.43 -12431 11007 -23439 -23439 4.893 7.4077 -0.93689 6.6616e+05 2024-05-18 13:46:04,751 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.360075 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:46:10,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373600 74720 97.943 -12820 10735 -23555 -23555 4.895 7.4074 -0.93637 6.6636e+05 2024-05-18 13:46:45,213 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.355908 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:46:49,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373700 74740 99.801 -12463 10938 -23402 -23402 4.8965 7.408 -0.93681 6.6656e+05 2024-05-18 13:47:25,026 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.353388 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:47:30,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373800 74760 100.23 -12430 10985 -23415 -23415 4.8966 7.4069 -0.93577 6.6672e+05 2024-05-18 13:48:05,185 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.356774 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:48:14,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373900 74780 99.695 -12508 10927 -23434 -23434 4.8984 7.4093 -0.935 6.6689e+05 2024-05-18 13:48:49,261 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.328082 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:48:58,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 100.62 -12306 11029 -23334 -23334 4.8999 7.4118 -0.9352 6.6705e+05 2024-05-18 13:49:33,397 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:00.343193 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:49:39,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374100 74820 100.13 -12531 10974 -23505 -23505 4.9019 7.4124 -0.93744 6.6721e+05 2024-05-18 13:50:14,564 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.338087 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:50:20,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374200 74840 100.01 -12638 10961 -23599 -23599 4.9035 7.412 -0.93651 6.6736e+05 2024-05-18 13:50:55,100 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.334050 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:51:00,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374300 74860 99.901 -12423 10949 -23373 -23373 4.9068 7.4135 -0.93659 6.6754e+05 2024-05-18 13:51:36,148 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.355328 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:51:41,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374400 74880 99.024 -12374 10853 -23227 -23227 4.9104 7.4146 -0.93809 6.6775e+05 2024-05-18 13:52:16,357 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.343726 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:52:21,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 99.717 -12330 10929 -23259 -23259 4.9135 7.4134 -0.9363 6.6788e+05 2024-05-18 13:52:56,322 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.345723 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:53:03,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374600 74920 99.867 -12354 10945 -23299 -23299 4.9155 7.414 -0.93674 6.681e+05 2024-05-18 13:53:38,914 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.356701 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:53:44,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374700 74940 99.945 -12458 10954 -23412 -23412 4.9184 7.4136 -0.93742 6.6829e+05 2024-05-18 13:54:21,256 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.357503 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:54:26,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 100.69 -12297 11036 -23333 -23333 4.9224 7.4136 -0.93619 6.6841e+05 2024-05-18 13:55:03,687 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.334528 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:55:09,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374900 74980 100.79 -12123 11047 -23170 -23170 4.9259 7.4148 -0.93624 6.6863e+05 2024-05-18 13:55:45,627 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.345412 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:55:51,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375000 75000 101.55 -11991 11130 -23121 -23121 4.9256 7.4145 -0.93552 6.6882e+05 2024-05-18 13:56:25,766 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.352619 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:56:31,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375100 75020 100.55 -12123 11020 -23143 -23143 4.9279 7.4158 -0.93525 6.6901e+05 2024-05-18 13:57:05,711 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.339256 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:57:11,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375200 75040 100.05 -12385 10965 -23351 -23351 4.9284 7.4152 -0.93531 6.6916e+05 2024-05-18 13:57:45,263 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.349164 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:57:51,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375300 75060 100.67 -12169 11033 -23202 -23202 4.9293 7.4164 -0.93591 6.6935e+05 2024-05-18 13:58:25,672 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.335109 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:58:31,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375400 75080 100.26 -12399 10988 -23388 -23388 4.9303 7.4173 -0.9348 6.695e+05 2024-05-18 13:59:05,836 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.342986 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:59:10,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 99.415 -12551 10896 -23447 -23447 4.9303 7.4181 -0.93329 6.697e+05 2024-05-18 13:59:45,896 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.335931 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 13:59:51,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 99.118 -12752 10864 -23616 -23616 4.9335 7.4181 -0.93404 6.6988e+05 2024-05-18 14:00:28,288 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.381872 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:00:34,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375700 75140 100.17 -12579 10979 -23558 -23558 4.9347 7.4181 -0.93224 6.7005e+05 2024-05-18 14:01:08,696 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.345230 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:01:22,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375800 75160 99.16 -12559 10868 -23427 -23427 4.9374 7.4176 -0.93274 6.7021e+05 2024-05-18 14:01:56,907 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.362991 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:02:03,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375900 75180 99.108 -12509 10862 -23372 -23372 4.9403 7.4187 -0.93106 6.7045e+05 2024-05-18 14:02:38,239 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.377005 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:02:45,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 100.8 -12556 11048 -23603 -23603 4.9426 7.4202 -0.93034 6.7061e+05 2024-05-18 14:03:19,212 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.355900 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:03:25,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376100 75220 98.863 -12524 10835 -23359 -23359 4.9434 7.4211 -0.93074 6.7081e+05 2024-05-18 14:04:00,112 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.355769 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:04:07,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376200 75240 100.64 -12400 11031 -23430 -23430 4.9461 7.4217 -0.92885 6.7099e+05 2024-05-18 14:04:42,039 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.348832 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:04:49,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376300 75260 98.929 -12680 10843 -23522 -23522 4.9492 7.4228 -0.9275 6.7114e+05 2024-05-18 14:05:27,913 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.364113 Performance: 41.884 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:05:33,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376400 75280 99.829 -12562 10941 -23503 -23503 4.9516 7.4235 -0.92847 6.7133e+05 2024-05-18 14:06:08,280 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.376410 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:06:14,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 101.08 -12486 11079 -23565 -23565 4.9515 7.4245 -0.9287 6.7149e+05 2024-05-18 14:06:49,592 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.359621 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:06:54,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 100.81 -12242 11049 -23291 -23291 4.9546 7.4237 -0.92881 6.7168e+05 2024-05-18 14:07:28,671 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.352969 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:07:34,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376700 75340 100.54 -12651 11019 -23669 -23669 4.9567 7.4243 -0.92864 6.7184e+05 2024-05-18 14:08:08,839 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.350302 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:08:14,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376800 75360 99.52 -12734 10907 -23642 -23642 4.9588 7.4235 -0.92904 6.7201e+05 2024-05-18 14:08:48,677 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.349330 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:08:54,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376900 75380 100.84 -12322 11052 -23374 -23374 4.9613 7.4242 -0.92864 6.7224e+05 2024-05-18 14:09:29,109 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.344725 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:09:34,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 98.382 -12669 10783 -23452 -23452 4.962 7.4237 -0.92845 6.724e+05 2024-05-18 14:10:09,807 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.388810 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:10:15,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377100 75420 98.835 -12546 10832 -23379 -23379 4.9641 7.4243 -0.92951 6.7259e+05 2024-05-18 14:10:51,421 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.354464 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:10:56,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377200 75440 101.04 -12419 11074 -23493 -23493 4.9663 7.4239 -0.9283 6.7279e+05 2024-05-18 14:11:31,189 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.336126 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:11:36,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377300 75460 99.237 -12461 10877 -23337 -23337 4.9679 7.4248 -0.93038 6.7295e+05 2024-05-18 14:12:11,881 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.347329 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:12:16,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 100.75 -12480 11043 -23523 -23523 4.9699 7.426 -0.93097 6.731e+05 2024-05-18 14:12:51,748 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.340556 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:12:56,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 99.206 -12568 10873 -23441 -23441 4.9703 7.4271 -0.93028 6.7332e+05 2024-05-18 14:13:33,513 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.355450 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:13:38,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377600 75520 99.276 -12515 10881 -23395 -23395 4.9702 7.4284 -0.92945 6.735e+05 2024-05-18 14:14:13,794 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.354559 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:14:19,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377700 75540 101.19 -12204 11090 -23294 -23294 4.9708 7.428 -0.92817 6.7371e+05 2024-05-18 14:14:54,636 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.348206 Performance: 41.887 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:14:58,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 100.64 -12658 11030 -23688 -23688 4.9705 7.4292 -0.9268 6.7379e+05 2024-05-18 14:15:35,022 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.358503 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:15:40,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 100.28 -12587 10991 -23578 -23578 4.9724 7.4275 -0.92729 6.7401e+05 2024-05-18 14:16:14,698 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.352616 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:16:20,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 99.883 -12409 10947 -23356 -23356 4.9747 7.4274 -0.92729 6.7421e+05 2024-05-18 14:16:54,772 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.350503 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:17:01,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378100 75620 99.855 -12346 10944 -23290 -23290 4.9778 7.4282 -0.92691 6.744e+05 2024-05-18 14:17:36,410 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.354224 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:17:41,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 100.64 -12264 11031 -23295 -23295 4.9783 7.4282 -0.92582 6.7459e+05 2024-05-18 14:18:16,197 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.356825 Performance: 41.889 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:18:25,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 99.981 -12391 10958 -23349 -23349 4.981 7.4279 -0.927 6.7473e+05 2024-05-18 14:19:00,427 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.345142 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:19:06,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378400 75680 99.792 -12306 10937 -23243 -23243 4.9838 7.4279 -0.92551 6.7488e+05 2024-05-18 14:19:41,033 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.353598 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:19:47,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 100.89 -12265 11058 -23322 -23322 4.985 7.4271 -0.92575 6.7503e+05 2024-05-18 14:20:22,825 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.381188 Performance: 41.888 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:20:34,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378600 75720 99.856 -12284 10944 -23228 -23228 4.9861 7.4277 -0.92447 6.7523e+05 2024-05-18 14:21:10,073 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.353029 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:21:19,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378700 75740 100.19 -12356 10981 -23337 -23337 4.9879 7.4274 -0.92386 6.754e+05 2024-05-18 14:21:54,091 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.361913 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:22:00,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378800 75760 100.06 -12623 10967 -23589 -23589 4.9898 7.4286 -0.92459 6.7554e+05 2024-05-18 14:22:34,524 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.351008 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:22:40,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 100.91 -12733 11060 -23793 -23793 4.9922 7.4268 -0.92325 6.7571e+05 2024-05-18 14:23:16,424 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.379301 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:23:22,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 100.77 -12702 11045 -23746 -23746 4.9942 7.4289 -0.92224 6.7593e+05 2024-05-18 14:23:57,034 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.363503 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:24:02,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379100 75820 100.49 -12821 11014 -23836 -23836 4.9943 7.4286 -0.92091 6.7609e+05 2024-05-18 14:24:37,476 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.336100 Performance: 41.886 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:24:47,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379200 75840 98.803 -12863 10829 -23692 -23692 4.9961 7.4292 -0.92032 6.7626e+05 2024-05-18 14:25:23,598 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.372658 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:25:29,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379300 75860 98.812 -12674 10830 -23504 -23504 4.9966 7.4299 -0.919 6.7647e+05 2024-05-18 14:26:04,529 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.348989 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:26:11,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379400 75880 98.477 -12747 10793 -23540 -23540 4.9999 7.4289 -0.91758 6.767e+05 2024-05-18 14:26:46,532 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.353744 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:26:53,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 100.36 -12705 11000 -23705 -23705 5.0016 7.4304 -0.9159 6.7682e+05 2024-05-18 14:27:28,086 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.355741 Performance: 41.884 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:27:33,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379600 75920 100.09 -12530 10969 -23499 -23499 5.0044 7.43 -0.91382 6.77e+05 2024-05-18 14:28:08,797 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.360077 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:28:14,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379700 75940 98.699 -12781 10817 -23599 -23599 5.0028 7.4311 -0.91398 6.7715e+05 2024-05-18 14:28:48,949 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.352614 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:28:54,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379800 75960 99.177 -12766 10870 -23636 -23636 5.0049 7.4318 -0.91319 6.7732e+05 2024-05-18 14:29:29,799 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.375792 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:29:36,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379900 75980 99.484 -12638 10904 -23542 -23542 5.0066 7.4323 -0.91194 6.7751e+05 2024-05-18 14:30:11,695 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.358852 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:30:17,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 99.491 -12662 10904 -23566 -23566 5.0081 7.4333 -0.91239 6.7765e+05 2024-05-18 14:30:53,389 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.349454 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:30:58,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380100 76020 98.886 -12686 10838 -23525 -23525 5.0111 7.4321 -0.91102 6.7783e+05 2024-05-18 14:31:33,366 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.348617 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:31:37,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 99.828 -12659 10941 -23600 -23600 5.0134 7.4331 -0.9094 6.7797e+05 2024-05-18 14:32:13,211 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.350273 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:32:19,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380300 76060 99.624 -12595 10919 -23514 -23514 5.0135 7.4335 -0.9079 6.7816e+05 2024-05-18 14:32:54,253 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.349234 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:33:02,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380400 76080 98.444 -12925 10790 -23715 -23715 5.0139 7.4324 -0.90715 6.7833e+05 2024-05-18 14:33:36,512 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.350148 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:33:42,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 100.8 -12598 11048 -23646 -23646 5.0157 7.4342 -0.9063 6.7848e+05 2024-05-18 14:34:17,236 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.350601 Performance: 41.885 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:34:28,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380600 76120 99.058 -12895 10857 -23752 -23752 5.0169 7.4334 -0.90558 6.7867e+05 2024-05-18 14:35:03,170 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.385276 Performance: 41.884 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:35:10,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 100.83 -12525 11052 -23576 -23576 5.0169 7.4308 -0.90506 6.7886e+05 2024-05-18 14:35:45,064 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.354980 Performance: 41.884 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:35:50,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380800 76160 99.374 -13002 10891 -23894 -23894 5.0186 7.4287 -0.90475 6.7898e+05 2024-05-18 14:36:26,085 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.382161 Performance: 41.884 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:36:40,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380900 76180 100.02 -12546 10963 -23508 -23508 5.0206 7.4276 -0.90327 6.7923e+05 2024-05-18 14:37:15,532 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.363737 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:37:22,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 99.879 -12585 10947 -23532 -23532 5.0214 7.4262 -0.90295 6.7942e+05 2024-05-18 14:37:57,755 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.341909 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:38:05,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381100 76220 101.84 -12446 11162 -23608 -23608 5.0227 7.425 -0.90268 6.796e+05 2024-05-18 14:38:40,154 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.340914 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:38:45,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381200 76240 100.93 -12675 11062 -23737 -23737 5.024 7.425 -0.90176 6.7982e+05 2024-05-18 14:39:20,683 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.352593 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:39:26,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381300 76260 98.56 -12944 10802 -23747 -23747 5.0257 7.4233 -0.90216 6.8002e+05 2024-05-18 14:40:01,306 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.346480 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:40:06,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381400 76280 102.16 -12608 11197 -23805 -23805 5.028 7.4205 -0.90264 6.8017e+05 2024-05-18 14:40:42,737 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.376131 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:40:48,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 99.59 -12760 10915 -23675 -23675 5.03 7.419 -0.90319 6.8035e+05 2024-05-18 14:41:23,414 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.356226 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:41:29,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 101.04 -12876 11074 -23950 -23950 5.0317 7.4172 -0.90243 6.8049e+05 2024-05-18 14:42:04,096 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.361581 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:42:10,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381700 76340 98.902 -13049 10840 -23888 -23888 5.0353 7.4161 -0.90428 6.8071e+05 2024-05-18 14:42:47,821 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.328566 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:42:54,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381800 76360 100.91 -12742 11060 -23802 -23802 5.0359 7.4144 -0.90474 6.8088e+05 2024-05-18 14:43:28,963 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.334274 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:43:35,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 100.09 -12975 10970 -23944 -23944 5.0365 7.4141 -0.90637 6.8102e+05 2024-05-18 14:44:09,600 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.331617 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:44:14,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 100.6 -12639 11026 -23666 -23666 5.0378 7.4135 -0.90573 6.8126e+05 2024-05-18 14:44:49,976 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.335468 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:44:55,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382100 76420 100.11 -12603 10972 -23575 -23575 5.04 7.4141 -0.90703 6.8145e+05 2024-05-18 14:45:32,956 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.337962 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:45:38,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382200 76440 100.43 -12653 11007 -23660 -23660 5.0412 7.412 -0.9046 6.8165e+05 2024-05-18 14:46:15,328 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.381800 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:46:22,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 101.95 -12518 11174 -23692 -23692 5.0419 7.4108 -0.90466 6.8185e+05 2024-05-18 14:46:56,615 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.353684 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:47:03,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 100.03 -12815 10963 -23778 -23778 5.0444 7.4115 -0.90408 6.82e+05 2024-05-18 14:47:37,581 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.353332 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:47:44,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 100.52 -12715 11017 -23732 -23732 5.046 7.4113 -0.9038 6.822e+05 2024-05-18 14:48:18,465 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.343721 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:48:23,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382600 76520 99.039 -12897 10855 -23752 -23752 5.0466 7.4109 -0.90337 6.8237e+05 2024-05-18 14:48:58,279 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.349168 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:49:04,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382700 76540 99.852 -12859 10944 -23803 -23803 5.0481 7.4097 -0.90193 6.8252e+05 2024-05-18 14:49:38,598 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.350698 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:49:44,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382800 76560 101.38 -12597 11112 -23709 -23709 5.048 7.4081 -0.90039 6.8271e+05 2024-05-18 14:50:20,350 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.378359 Performance: 41.882 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:50:29,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382900 76580 99.09 -12845 10860 -23706 -23706 5.048 7.4062 -0.89965 6.8291e+05 2024-05-18 14:51:03,727 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.344149 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:51:13,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 100.41 -12483 11005 -23488 -23488 5.0486 7.4039 -0.89975 6.8306e+05 2024-05-18 14:51:47,746 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.352975 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:51:53,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383100 76620 100.37 -12696 11001 -23696 -23696 5.0512 7.4026 -0.89879 6.8324e+05 2024-05-18 14:52:28,336 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.350914 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:52:34,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383200 76640 99.942 -12647 10954 -23601 -23601 5.0508 7.4021 -0.89784 6.8344e+05 2024-05-18 14:53:10,554 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.352781 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:53:17,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383300 76660 100.09 -12530 10970 -23500 -23500 5.0516 7.4027 -0.89655 6.8363e+05 2024-05-18 14:53:53,406 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:00.359491 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:53:59,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383400 76680 100.29 -12639 10992 -23631 -23631 5.0539 7.4029 -0.89664 6.8381e+05 2024-05-18 14:54:36,079 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.375400 Performance: 41.879 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:54:42,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 99.787 -12729 10937 -23666 -23666 5.0546 7.401 -0.89666 6.8396e+05 2024-05-18 14:55:17,054 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.360725 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:55:22,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 100.85 -12620 11054 -23674 -23674 5.0555 7.3996 -0.89636 6.8417e+05 2024-05-18 14:55:56,981 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.361157 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:56:02,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383700 76740 99.17 -12770 10869 -23640 -23640 5.057 7.3984 -0.89681 6.8438e+05 2024-05-18 14:56:37,683 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.358227 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:56:43,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383800 76760 98.609 -12773 10808 -23580 -23580 5.0556 7.395 -0.89542 6.8459e+05 2024-05-18 14:57:18,442 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.359404 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:57:23,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 101.07 -12398 11077 -23475 -23475 5.0534 7.3933 -0.89468 6.8475e+05 2024-05-18 14:57:58,713 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.437589 Performance: 41.880 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:58:04,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384000 76800 100.02 -12779 10963 -23741 -23741 5.0541 7.3923 -0.89582 6.8494e+05 2024-05-18 14:58:39,471 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.364654 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:58:44,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384100 76820 100.2 -12849 10982 -23831 -23831 5.0534 7.3918 -0.89489 6.8508e+05 2024-05-18 14:59:19,365 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.345389 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 14:59:25,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384200 76840 100.16 -12639 10978 -23617 -23617 5.0555 7.3915 -0.89456 6.8526e+05 2024-05-18 15:00:00,263 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.348638 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 15:00:06,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384300 76860 99.941 -12801 10954 -23755 -23755 5.0576 7.3914 -0.89392 6.8546e+05 2024-05-18 15:00:41,376 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.358563 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 15:00:46,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384400 76880 100.06 -12619 10967 -23586 -23586 5.0586 7.3906 -0.89316 6.8569e+05 2024-05-18 15:01:21,320 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.359265 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 15:01:27,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384500 76900 99.285 -12829 10882 -23711 -23711 5.0578 7.3897 -0.89243 6.8589e+05 2024-05-18 15:02:02,869 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.347280 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 15:02:09,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384600 76920 99.215 -12742 10874 -23616 -23616 5.0588 7.3871 -0.89183 6.8603e+05 2024-05-18 15:02:45,389 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.348825 Performance: 41.881 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 15:03:01,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384700 76940 100.04 -12831 10965 -23795 -23795 5.0594 7.3856 -0.89091 6.862e+05 2024-05-18 15:03:36,946 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.372125 Performance: 41.878 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 15:03:42,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384800 76960 99.959 -12900 10956 -23856 -23856 5.0622 7.3839 -0.89016 6.8634e+05 2024-05-18 15:04:18,639 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.345728 Performance: 41.878 ns/day 0.573 hours/ns 2.424 steps/s 2024-05-18 15:04:28,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384900 76980 100.51 -12716 11016 -23732 -23732 5.0636 7.3826 -0.88942 6.8652e+05 2024-05-18 15:05:02,837 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.352433 Performance: 41.877 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:05:10,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 99.773 -12901 10935 -23836 -23836 5.064 7.382 -0.88675 6.8673e+05 2024-05-18 15:05:45,453 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.354243 Performance: 41.877 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:05:51,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385100 77020 102.03 -12738 11183 -23921 -23921 5.064 7.3807 -0.88752 6.8693e+05 2024-05-18 15:06:26,499 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.349382 Performance: 41.877 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:06:39,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385200 77040 99.13 -12765 10865 -23630 -23630 5.0629 7.38 -0.88704 6.8714e+05 2024-05-18 15:07:15,641 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.348682 Performance: 41.875 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:07:20,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385300 77060 99.145 -12893 10866 -23759 -23759 5.0627 7.3782 -0.88698 6.873e+05 2024-05-18 15:07:55,811 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.348228 Performance: 41.875 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:08:05,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385400 77080 99.716 -12845 10929 -23774 -23774 5.0628 7.3772 -0.88868 6.8746e+05 2024-05-18 15:08:39,492 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.353794 Performance: 41.875 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:08:44,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 100.49 -12564 11014 -23578 -23578 5.0631 7.3757 -0.88893 6.8771e+05 2024-05-18 15:09:19,486 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.358066 Performance: 41.875 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:09:46,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 100.14 -12514 10975 -23489 -23489 5.0641 7.3739 -0.88847 6.879e+05 2024-05-18 15:10:21,963 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.342629 Performance: 41.869 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:10:34,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 100.66 -12543 11033 -23576 -23576 5.0638 7.3718 -0.88931 6.8804e+05 2024-05-18 15:11:08,140 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.328467 Performance: 41.868 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:11:16,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385800 77160 99.91 -12501 10950 -23452 -23452 5.0645 7.3715 -0.89011 6.8821e+05 2024-05-18 15:11:50,832 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.328124 Performance: 41.868 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:11:58,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385900 77180 101.2 -12637 11091 -23728 -23728 5.0639 7.3699 -0.88994 6.8835e+05 2024-05-18 15:12:33,469 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.328174 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:12:46,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386000 77200 100.07 -12732 10968 -23700 -23700 5.0638 7.3698 -0.89148 6.8854e+05 2024-05-18 15:13:20,837 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.336357 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:13:27,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386100 77220 99.813 -12751 10940 -23691 -23691 5.0655 7.3697 -0.89152 6.8872e+05 2024-05-18 15:14:02,901 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.350278 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:14:08,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386200 77240 99.362 -12649 10890 -23539 -23539 5.067 7.3679 -0.89291 6.8892e+05 2024-05-18 15:14:43,145 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.359557 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:14:48,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386300 77260 99.345 -12665 10888 -23554 -23554 5.0675 7.3659 -0.89195 6.8908e+05 2024-05-18 15:15:26,092 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.358694 Performance: 41.865 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:15:31,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 99.985 -12458 10958 -23417 -23417 5.0674 7.3657 -0.8906 6.8926e+05 2024-05-18 15:16:05,694 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.340198 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:16:12,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 99.655 -12511 10922 -23433 -23433 5.0679 7.3653 -0.89016 6.8943e+05 2024-05-18 15:16:47,433 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:00.335431 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:16:53,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386600 77320 100.91 -12530 11060 -23590 -23590 5.0698 7.3636 -0.88917 6.8958e+05 2024-05-18 15:17:28,551 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.358652 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:17:32,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 99.07 -12657 10858 -23515 -23515 5.0697 7.3637 -0.88908 6.8975e+05 2024-05-18 15:18:08,438 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.353449 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:18:13,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386800 77360 100 -12645 10960 -23606 -23606 5.0698 7.3632 -0.88985 6.8994e+05 2024-05-18 15:18:48,692 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.351998 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:18:55,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386900 77380 99.889 -12639 10948 -23587 -23587 5.069 7.3624 -0.88994 6.9013e+05 2024-05-18 15:19:30,187 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.352532 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:19:35,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 100.16 -12728 10977 -23706 -23706 5.0713 7.3601 -0.88745 6.9027e+05 2024-05-18 15:20:10,397 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.351602 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:20:17,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387100 77420 99.026 -12875 10853 -23729 -23729 5.0705 7.358 -0.88803 6.9045e+05 2024-05-18 15:20:52,224 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.349516 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:20:58,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 100.17 -12713 10979 -23692 -23692 5.0706 7.3556 -0.888 6.9063e+05 2024-05-18 15:21:34,283 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.353927 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:21:40,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387300 77460 102 -12598 11179 -23777 -23777 5.0706 7.3531 -0.88814 6.9075e+05 2024-05-18 15:22:15,266 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.347010 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:22:21,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 97.852 -12925 10725 -23650 -23650 5.0719 7.3519 -0.887 6.9095e+05 2024-05-18 15:22:55,570 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.352136 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:23:01,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 100.91 -12446 11060 -23506 -23506 5.0731 7.3506 -0.88751 6.9119e+05 2024-05-18 15:23:36,477 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.348944 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:23:41,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387600 77520 99.57 -12591 10913 -23504 -23504 5.0748 7.3503 -0.88853 6.9138e+05 2024-05-18 15:24:16,534 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.383088 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:24:22,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387700 77540 102.04 -12373 11184 -23557 -23557 5.0743 7.3493 -0.88839 6.9156e+05 2024-05-18 15:24:57,121 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.359429 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:25:02,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387800 77560 99.772 -12692 10935 -23627 -23627 5.0743 7.347 -0.88933 6.9175e+05 2024-05-18 15:25:37,590 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.357071 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:25:44,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 99.875 -12713 10946 -23659 -23659 5.0748 7.3449 -0.88881 6.9189e+05 2024-05-18 15:26:19,392 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.352200 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:26:26,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 99.195 -12961 10872 -23833 -23833 5.0745 7.3429 -0.88696 6.9205e+05 2024-05-18 15:27:01,199 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.346009 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:27:06,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388100 77620 100.24 -12583 10987 -23569 -23569 5.0758 7.3413 -0.88573 6.9227e+05 2024-05-18 15:27:41,216 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.352127 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:27:46,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388200 77640 100.87 -12667 11056 -23723 -23723 5.0769 7.3414 -0.88557 6.9241e+05 2024-05-18 15:28:21,334 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.379330 Performance: 41.868 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:28:26,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388300 77660 100.25 -12799 10988 -23788 -23788 5.0773 7.3392 -0.88561 6.9261e+05 2024-05-18 15:29:00,827 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.351542 Performance: 41.868 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:29:05,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388400 77680 100.22 -12817 10984 -23801 -23801 5.0771 7.3393 -0.88622 6.9276e+05 2024-05-18 15:29:40,428 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.374327 Performance: 41.869 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:29:46,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388500 77700 99.074 -12690 10859 -23548 -23548 5.0782 7.3395 -0.88626 6.9291e+05 2024-05-18 15:30:21,402 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.373998 Performance: 41.869 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:30:26,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388600 77720 100.26 -12613 10989 -23602 -23602 5.0793 7.3364 -0.8854 6.9309e+05 2024-05-18 15:31:01,898 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.347401 Performance: 41.869 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:31:08,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 100.28 -12326 10991 -23317 -23317 5.0799 7.3346 -0.88553 6.9328e+05 2024-05-18 15:31:43,509 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.357022 Performance: 41.869 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:31:49,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388800 77760 101.05 -12707 11075 -23782 -23782 5.0796 7.3345 -0.88474 6.934e+05 2024-05-18 15:32:24,097 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.349161 Performance: 41.869 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:32:29,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388900 77780 99.223 -12851 10875 -23726 -23726 5.0788 7.3353 -0.88422 6.9361e+05 2024-05-18 15:33:04,773 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.341893 Performance: 41.869 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:33:20,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 98.841 -12639 10833 -23472 -23472 5.0804 7.3365 -0.88373 6.9378e+05 2024-05-18 15:33:55,629 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.347996 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:34:00,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389100 77820 99.692 -12606 10926 -23532 -23532 5.0785 7.3382 -0.88457 6.9396e+05 2024-05-18 15:34:36,118 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.353368 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:34:42,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 98.685 -12708 10816 -23524 -23524 5.078 7.3368 -0.88321 6.941e+05 2024-05-18 15:35:16,668 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.351247 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:35:23,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389300 77860 99.245 -12626 10877 -23504 -23504 5.0776 7.3369 -0.88237 6.9428e+05 2024-05-18 15:35:57,916 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.356895 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:36:03,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389400 77880 98.253 -12754 10769 -23523 -23523 5.0783 7.3357 -0.88241 6.9445e+05 2024-05-18 15:36:37,947 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.331320 Performance: 41.867 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:36:43,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 100.97 -12508 11067 -23575 -23575 5.0793 7.3359 -0.88157 6.9462e+05 2024-05-18 15:37:18,721 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.341635 Performance: 41.868 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:37:30,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389600 77920 101 -12562 11069 -23631 -23631 5.0813 7.3347 -0.882 6.9477e+05 2024-05-18 15:38:04,956 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.332703 Performance: 41.866 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:38:20,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389700 77940 100.71 -12541 11038 -23580 -23580 5.0822 7.3337 -0.88077 6.9495e+05 2024-05-18 15:38:55,215 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.331180 Performance: 41.864 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:39:04,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389800 77960 101.49 -12364 11124 -23487 -23487 5.0822 7.3335 -0.87963 6.9515e+05 2024-05-18 15:39:39,472 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.330868 Performance: 41.863 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:39:46,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389900 77980 99.364 -12703 10890 -23594 -23594 5.0823 7.331 -0.88007 6.9531e+05 2024-05-18 15:40:21,334 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.339659 Performance: 41.863 ns/day 0.573 hours/ns 2.423 steps/s 2024-05-18 15:40:41,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390000 78000 99.447 -12814 10900 -23713 -23713 5.0833 7.3277 -0.87731 6.9546e+05 2024-05-18 15:41:20,028 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.336618 Performance: 41.858 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:41:27,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 99.573 -12453 10913 -23366 -23366 5.0837 7.3289 -0.87696 6.9571e+05 2024-05-18 15:42:03,912 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.382839 Performance: 41.858 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:42:10,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 99.024 -12687 10853 -23541 -23541 5.0852 7.328 -0.87653 6.9587e+05 2024-05-18 15:42:45,630 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.364550 Performance: 41.858 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:42:54,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 98.601 -12654 10807 -23461 -23461 5.0869 7.3267 -0.87583 6.9603e+05 2024-05-18 15:43:29,701 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.386974 Performance: 41.857 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:43:36,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390400 78080 100.51 -12259 11016 -23275 -23275 5.0872 7.326 -0.8762 6.9623e+05 2024-05-18 15:44:12,885 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.383095 Performance: 41.856 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:44:18,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 98.799 -12593 10829 -23422 -23422 5.0892 7.3245 -0.87618 6.9639e+05 2024-05-18 15:44:53,409 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.351756 Performance: 41.857 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:44:59,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390600 78120 101.4 -12293 11113 -23406 -23406 5.0871 7.3237 -0.87533 6.9656e+05 2024-05-18 15:45:33,516 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.358243 Performance: 41.857 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:45:39,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 100.17 -12526 10979 -23504 -23504 5.088 7.3217 -0.87543 6.9675e+05 2024-05-18 15:46:14,389 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.353612 Performance: 41.857 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:46:19,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390800 78160 99.895 -12384 10949 -23333 -23333 5.0879 7.3228 -0.87431 6.9688e+05 2024-05-18 15:46:54,606 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.350516 Performance: 41.857 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:47:00,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390900 78180 100.15 -12608 10977 -23585 -23585 5.0869 7.3211 -0.87357 6.9706e+05 2024-05-18 15:47:35,218 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.356822 Performance: 41.857 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:47:39,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 100.58 -12572 11024 -23596 -23596 5.0876 7.3196 -0.87333 6.9724e+05 2024-05-18 15:48:14,693 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.351423 Performance: 41.858 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:48:20,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391100 78220 98.801 -12683 10829 -23511 -23511 5.0867 7.3182 -0.8734 6.9737e+05 2024-05-18 15:48:55,084 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.358998 Performance: 41.858 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:49:06,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391200 78240 99.808 -12714 10939 -23653 -23653 5.0866 7.3176 -0.87437 6.9751e+05 2024-05-18 15:49:43,237 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.345000 Performance: 41.856 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:49:49,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391300 78260 100.36 -12397 11000 -23397 -23397 5.0842 7.316 -0.87454 6.9774e+05 2024-05-18 15:50:24,154 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.350912 Performance: 41.857 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:50:31,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 100.03 -12422 10963 -23385 -23385 5.086 7.3161 -0.87557 6.9794e+05 2024-05-18 15:51:06,133 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.350058 Performance: 41.856 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:51:12,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391500 78300 98.737 -12800 10822 -23622 -23622 5.0873 7.316 -0.87487 6.9806e+05 2024-05-18 15:51:47,913 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.352413 Performance: 41.856 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:51:52,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391600 78320 99.866 -12587 10945 -23533 -23533 5.0865 7.3166 -0.87609 6.9826e+05 2024-05-18 15:52:28,876 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.342375 Performance: 41.856 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:52:35,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391700 78340 100.69 -12460 11036 -23496 -23496 5.0883 7.3144 -0.87464 6.9845e+05 2024-05-18 15:53:09,749 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.347477 Performance: 41.856 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:53:23,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391800 78360 98.476 -12827 10793 -23620 -23620 5.0892 7.3145 -0.87691 6.9865e+05 2024-05-18 15:54:02,540 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.378061 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:54:10,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391900 78380 98.711 -12735 10819 -23554 -23554 5.0901 7.3134 -0.87685 6.9881e+05 2024-05-18 15:54:45,202 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.357692 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:54:51,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392000 78400 99.557 -12591 10912 -23502 -23502 5.0912 7.3123 -0.8768 6.99e+05 2024-05-18 15:55:26,458 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.379835 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:55:32,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392100 78420 99.673 -12630 10924 -23554 -23554 5.0926 7.3125 -0.8767 6.9921e+05 2024-05-18 15:56:06,925 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.353552 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:56:11,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392200 78440 100.96 -12543 11065 -23608 -23608 5.0937 7.3115 -0.87566 6.9937e+05 2024-05-18 15:56:48,117 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.348257 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:56:55,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392300 78460 100.19 -12741 10981 -23722 -23722 5.0939 7.311 -0.87523 6.9954e+05 2024-05-18 15:57:29,927 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.348034 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:57:36,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392400 78480 101.19 -12490 11091 -23581 -23581 5.0942 7.3099 -0.87479 6.9974e+05 2024-05-18 15:58:11,005 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.353821 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:58:17,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 99.592 -12914 10915 -23829 -23829 5.096 7.3091 -0.87449 6.9989e+05 2024-05-18 15:58:52,301 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.353834 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:58:58,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 100.39 -12853 11002 -23855 -23855 5.0967 7.3078 -0.87291 7.0005e+05 2024-05-18 15:59:33,213 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.368503 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 15:59:40,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392700 78540 99.993 -12909 10959 -23868 -23868 5.0981 7.3069 -0.8722 7.0023e+05 2024-05-18 16:00:15,220 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.350269 Performance: 41.853 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:00:30,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392800 78560 99.94 -13022 10954 -23975 -23975 5.1006 7.3073 -0.87121 7.0038e+05 2024-05-18 16:01:05,774 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.353874 Performance: 41.851 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:01:12,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392900 78580 100.51 -12796 11016 -23812 -23812 5.102 7.3066 -0.87068 7.0059e+05 2024-05-18 16:01:47,437 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.348374 Performance: 41.851 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:01:54,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 100.02 -12699 10962 -23661 -23661 5.1047 7.3057 -0.86931 7.0082e+05 2024-05-18 16:02:29,664 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.351561 Performance: 41.850 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:02:37,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393100 78620 98.212 -13086 10764 -23851 -23851 5.1062 7.3051 -0.86819 7.0097e+05 2024-05-18 16:03:11,709 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.344326 Performance: 41.850 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:03:17,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393200 78640 101.37 -12571 11110 -23681 -23681 5.1088 7.3031 -0.86678 7.0115e+05 2024-05-18 16:03:52,031 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.336606 Performance: 41.850 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:03:59,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393300 78660 100.14 -12704 10975 -23679 -23679 5.1108 7.3011 -0.86572 7.0133e+05 2024-05-18 16:04:35,636 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.351203 Performance: 41.850 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:04:45,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393400 78680 99.443 -12897 10899 -23796 -23796 5.1127 7.3006 -0.86667 7.0151e+05 2024-05-18 16:05:23,282 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.352038 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:05:28,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393500 78700 101.62 -12497 11137 -23634 -23634 5.1118 7.2994 -0.86513 7.0169e+05 2024-05-18 16:06:03,828 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.357109 Performance: 41.848 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:06:10,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 99.153 -12856 10867 -23723 -23723 5.1155 7.2974 -0.8639 7.0185e+05 2024-05-18 16:06:47,728 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.326566 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:06:53,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393700 78740 99.94 -12895 10954 -23849 -23849 5.1167 7.2972 -0.86176 7.0199e+05 2024-05-18 16:07:30,914 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.330391 Performance: 41.847 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:07:37,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393800 78760 100.74 -12814 11041 -23856 -23856 5.117 7.2969 -0.86222 7.0219e+05 2024-05-18 16:08:12,512 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.326280 Performance: 41.847 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:08:18,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 100.62 -12573 11028 -23601 -23601 5.1188 7.297 -0.86344 7.0239e+05 2024-05-18 16:08:52,877 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.327761 Performance: 41.847 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:08:58,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 101.46 -12490 11120 -23610 -23610 5.1203 7.2964 -0.8642 7.0258e+05 2024-05-18 16:09:33,694 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.327804 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:09:39,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394100 78820 99.577 -12908 10914 -23822 -23822 5.1231 7.2962 -0.86424 7.0273e+05 2024-05-18 16:10:16,051 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.326349 Performance: 41.847 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:10:21,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394200 78840 101 -12352 11069 -23422 -23422 5.1258 7.2955 -0.86392 7.0295e+05 2024-05-18 16:10:55,830 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.332907 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:11:02,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394300 78860 99.978 -12531 10958 -23488 -23488 5.1279 7.2953 -0.86367 7.031e+05 2024-05-18 16:11:37,351 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.331264 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:11:42,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 101.18 -12221 11089 -23310 -23310 5.1298 7.2949 -0.86395 7.033e+05 2024-05-18 16:12:17,048 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.354032 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:12:22,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394500 78900 99.974 -12596 10957 -23553 -23553 5.1318 7.2947 -0.86313 7.0341e+05 2024-05-18 16:12:58,718 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.353263 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:13:04,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394600 78920 99.483 -12564 10903 -23468 -23468 5.1326 7.2952 -0.86237 7.0361e+05 2024-05-18 16:13:39,860 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.353484 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:13:45,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 100.39 -12607 11002 -23610 -23610 5.134 7.2943 -0.86217 7.0373e+05 2024-05-18 16:14:20,552 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.347957 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:14:25,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394800 78960 99.093 -12662 10861 -23523 -23523 5.136 7.2946 -0.86157 7.0391e+05 2024-05-18 16:15:00,468 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.365274 Performance: 41.848 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:15:08,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394900 78980 98.812 -12650 10830 -23480 -23480 5.1383 7.2928 -0.8615 7.041e+05 2024-05-18 16:15:44,834 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:00.334961 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:15:50,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395000 79000 100.29 -12511 10991 -23503 -23503 5.1377 7.2911 -0.86153 7.0426e+05 2024-05-18 16:16:25,384 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.341285 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:16:31,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395100 79020 99.317 -12568 10885 -23453 -23453 5.1378 7.2931 -0.8591 7.0441e+05 2024-05-18 16:17:06,172 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.335850 Performance: 41.848 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:17:11,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395200 79040 100.04 -12620 10964 -23584 -23584 5.1388 7.2922 -0.85713 7.0458e+05 2024-05-18 16:17:46,128 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.334353 Performance: 41.848 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:17:51,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395300 79060 101.59 -12306 11134 -23441 -23441 5.1418 7.2925 -0.8562 7.0474e+05 2024-05-18 16:18:26,308 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.329291 Performance: 41.849 ns/day 0.573 hours/ns 2.422 steps/s 2024-05-18 16:18:40,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395400 79080 100.25 -12566 10988 -23554 -23554 5.1434 7.2931 -0.85494 7.0493e+05 2024-05-18 16:19:17,843 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.339286 Performance: 41.846 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:19:25,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395500 79100 99.104 -12819 10862 -23681 -23681 5.1448 7.2921 -0.85475 7.0506e+05 2024-05-18 16:20:00,631 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.334152 Performance: 41.846 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:20:06,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395600 79120 99.683 -12780 10925 -23706 -23706 5.1459 7.2922 -0.85163 7.052e+05 2024-05-18 16:20:41,839 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.336668 Performance: 41.846 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:20:48,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395700 79140 98.858 -12925 10835 -23760 -23760 5.1483 7.2914 -0.85045 7.0534e+05 2024-05-18 16:21:24,635 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.344652 Performance: 41.845 ns/day 0.574 hours/ns 2.422 steps/s 2024-05-18 16:21:46,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395800 79160 98.356 -13020 10780 -23800 -23800 5.1502 7.2913 -0.85047 7.055e+05 2024-05-18 16:22:21,069 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.341125 Performance: 41.841 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:22:26,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395900 79180 100.01 -12556 10961 -23517 -23517 5.1524 7.2913 -0.85148 7.057e+05 2024-05-18 16:23:01,775 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.356903 Performance: 41.842 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:23:08,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 99.689 -12795 10926 -23721 -23721 5.1521 7.2921 -0.8506 7.059e+05 2024-05-18 16:23:44,573 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.359174 Performance: 41.841 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:23:50,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396100 79220 101.16 -12472 11087 -23559 -23559 5.1541 7.2929 -0.85182 7.0609e+05 2024-05-18 16:24:24,391 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.350660 Performance: 41.842 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:24:42,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 99.606 -12854 10917 -23771 -23771 5.1547 7.2933 -0.85179 7.0623e+05 2024-05-18 16:25:17,052 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.367881 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:25:23,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 99.91 -12619 10950 -23570 -23570 5.157 7.295 -0.85305 7.0647e+05 2024-05-18 16:25:57,836 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.342046 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:26:03,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396400 79280 99.22 -12966 10875 -23840 -23840 5.1591 7.2958 -0.85247 7.0663e+05 2024-05-18 16:26:38,295 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.355947 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:26:44,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 99.772 -12863 10935 -23798 -23798 5.161 7.2928 -0.85043 7.0682e+05 2024-05-18 16:27:19,153 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.339326 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:27:25,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396600 79320 100.34 -12906 10997 -23903 -23903 5.1633 7.2924 -0.85064 7.0698e+05 2024-05-18 16:28:00,405 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.360796 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:28:06,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 102.36 -12533 11218 -23752 -23752 5.1637 7.2928 -0.85098 7.0718e+05 2024-05-18 16:28:41,112 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.348648 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:28:46,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396800 79360 100.65 -12761 11032 -23793 -23793 5.165 7.292 -0.85034 7.0735e+05 2024-05-18 16:29:22,252 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.355569 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:29:28,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396900 79380 98.191 -13074 10762 -23836 -23836 5.1657 7.2922 -0.84951 7.0749e+05 2024-05-18 16:30:03,272 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.333473 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:30:07,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 100.2 -12924 10982 -23907 -23907 5.1675 7.2917 -0.84778 7.0765e+05 2024-05-18 16:30:43,596 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.345570 Performance: 41.840 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:30:49,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397100 79420 99.249 -12658 10878 -23536 -23536 5.1683 7.2929 -0.84866 7.0783e+05 2024-05-18 16:31:24,287 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.352948 Performance: 41.840 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:31:29,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 98.769 -13050 10825 -23875 -23875 5.1695 7.2916 -0.84823 7.0801e+05 2024-05-18 16:32:05,573 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.377630 Performance: 41.840 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:32:09,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397300 79460 99.365 -13050 10891 -23941 -23941 5.1715 7.2903 -0.84569 7.0818e+05 2024-05-18 16:32:46,338 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.352717 Performance: 41.840 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:32:51,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397400 79480 99.126 -12934 10864 -23798 -23798 5.1728 7.2907 -0.84384 7.0834e+05 2024-05-18 16:33:26,281 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.340207 Performance: 41.840 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:33:33,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 100.53 -12581 11019 -23600 -23600 5.1734 7.2904 -0.84328 7.0854e+05 2024-05-18 16:34:08,288 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.357778 Performance: 41.840 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:34:18,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397600 79520 100.56 -12915 11021 -23936 -23936 5.1769 7.2897 -0.84311 7.0871e+05 2024-05-18 16:34:52,870 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.341509 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:34:59,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 97.474 -13281 10683 -23964 -23964 5.1791 7.2897 -0.84317 7.0885e+05 2024-05-18 16:35:33,612 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.355351 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:35:38,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397800 79560 99.979 -12854 10958 -23811 -23811 5.1823 7.288 -0.8423 7.0906e+05 2024-05-18 16:36:14,189 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.355583 Performance: 41.840 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:36:19,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397900 79580 99.024 -13142 10853 -23995 -23995 5.1839 7.287 -0.84384 7.0921e+05 2024-05-18 16:36:55,032 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.344806 Performance: 41.840 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:37:05,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 100.72 -12779 11039 -23819 -23819 5.1867 7.2878 -0.84146 7.0943e+05 2024-05-18 16:37:39,649 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.345693 Performance: 41.839 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:37:47,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398100 79620 100.42 -12929 11006 -23935 -23935 5.1877 7.2879 -0.83995 7.0959e+05 2024-05-18 16:38:23,905 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.376977 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:38:29,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398200 79640 99.814 -12916 10940 -23856 -23856 5.191 7.2876 -0.83913 7.0976e+05 2024-05-18 16:39:04,585 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.354201 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:39:12,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398300 79660 100.55 -12781 11020 -23800 -23800 5.1914 7.287 -0.83673 7.0992e+05 2024-05-18 16:39:48,064 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.347153 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:39:53,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398400 79680 100.9 -12926 11058 -23985 -23985 5.1931 7.2863 -0.83711 7.101e+05 2024-05-18 16:40:29,470 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.373588 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:40:35,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 99.197 -13002 10872 -23875 -23875 5.1959 7.2857 -0.83545 7.1026e+05 2024-05-18 16:41:10,164 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.351037 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:41:16,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398600 79720 99.456 -12605 10900 -23505 -23505 5.1975 7.2836 -0.83456 7.1047e+05 2024-05-18 16:41:50,737 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.359216 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:41:56,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 99.696 -12800 10927 -23727 -23727 5.1996 7.284 -0.8352 7.1063e+05 2024-05-18 16:42:31,171 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.354228 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:42:37,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398800 79760 99.891 -12933 10948 -23881 -23881 5.2007 7.283 -0.83525 7.1084e+05 2024-05-18 16:43:12,350 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.357207 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:43:19,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398900 79780 99.133 -12907 10865 -23772 -23772 5.2019 7.2835 -0.83593 7.1103e+05 2024-05-18 16:43:53,976 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.351893 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:44:02,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 100.04 -12838 10965 -23803 -23803 5.2023 7.285 -0.83714 7.112e+05 2024-05-18 16:44:36,298 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.349945 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:44:42,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399100 79820 99.636 -12754 10920 -23674 -23674 5.2028 7.2857 -0.83591 7.1139e+05 2024-05-18 16:45:17,696 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.343669 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:45:22,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 99.97 -12923 10957 -23880 -23880 5.2048 7.2845 -0.83494 7.1153e+05 2024-05-18 16:45:59,190 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.340478 Performance: 41.838 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:46:20,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399300 79860 98.934 -13058 10843 -23901 -23901 5.2054 7.2825 -0.83443 7.1167e+05 2024-05-18 16:46:55,495 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.350431 Performance: 41.834 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:47:04,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399400 79880 101.06 -12726 11076 -23802 -23802 5.2076 7.2829 -0.83336 7.1188e+05 2024-05-18 16:47:38,990 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.350419 Performance: 41.833 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:47:45,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 98.319 -12909 10776 -23685 -23685 5.2099 7.2821 -0.83281 7.1209e+05 2024-05-18 16:48:20,217 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.355613 Performance: 41.833 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:48:49,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399600 79920 100.88 -12769 11057 -23825 -23825 5.2103 7.2798 -0.83155 7.1227e+05 2024-05-18 16:49:24,892 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.352804 Performance: 41.828 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:49:34,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 100.09 -12857 10970 -23828 -23828 5.2102 7.2806 -0.83042 7.1244e+05 2024-05-18 16:50:10,027 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.353581 Performance: 41.827 ns/day 0.574 hours/ns 2.421 steps/s 2024-05-18 16:50:18,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399800 79960 100.25 -13008 10988 -23996 -23996 5.2128 7.2796 -0.82885 7.1263e+05 2024-05-18 16:50:55,709 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.373166 Performance: 41.825 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:51:05,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399900 79980 98.794 -12881 10828 -23709 -23709 5.215 7.2798 -0.82812 7.1288e+05 2024-05-18 16:51:40,650 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.328541 Performance: 41.825 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:51:46,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 99.414 -12719 10896 -23615 -23615 5.2148 7.2801 -0.82765 7.1304e+05 2024-05-18 16:52:21,449 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.325861 Performance: 41.825 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:52:31,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400100 80020 100.45 -12681 11009 -23690 -23690 5.2162 7.2806 -0.8281 7.1317e+05 2024-05-18 16:53:05,762 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.352070 Performance: 41.824 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:53:16,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400200 80040 101.53 -12505 11128 -23633 -23633 5.2164 7.2804 -0.82718 7.1337e+05 2024-05-18 16:53:51,122 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.347370 Performance: 41.823 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:54:00,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400300 80060 99.383 -12724 10893 -23616 -23616 5.2178 7.2804 -0.82607 7.136e+05 2024-05-18 16:54:34,600 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.354554 Performance: 41.822 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:54:42,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400400 80080 99.404 -12574 10895 -23469 -23469 5.2191 7.2782 -0.8272 7.1376e+05 2024-05-18 16:55:15,694 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.328699 Performance: 41.822 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:55:28,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400500 80100 100.42 -12720 11006 -23726 -23726 5.2186 7.2769 -0.82605 7.1396e+05 2024-05-18 16:56:04,910 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.328217 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:56:11,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400600 80120 100.02 -12422 10962 -23384 -23384 5.2201 7.2757 -0.82372 7.1418e+05 2024-05-18 16:56:45,936 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.329595 Performance: 41.821 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:56:50,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 99.461 -12759 10901 -23660 -23660 5.2218 7.2769 -0.82212 7.1431e+05 2024-05-18 16:57:26,662 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.351589 Performance: 41.821 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:57:32,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400800 80160 99.769 -12570 10935 -23505 -23505 5.226 7.2771 -0.82115 7.1453e+05 2024-05-18 16:58:10,029 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.374258 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:58:16,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 100.65 -12399 11032 -23430 -23430 5.2272 7.2779 -0.81999 7.147e+05 2024-05-18 16:58:52,534 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.378191 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:59:00,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 100.09 -12530 10971 -23500 -23500 5.2304 7.278 -0.81822 7.1486e+05 2024-05-18 16:59:35,430 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:00.352260 Performance: 41.819 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 16:59:41,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401100 80220 99.535 -12732 10909 -23641 -23641 5.2328 7.2782 -0.81877 7.1504e+05 2024-05-18 17:00:16,650 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.342058 Performance: 41.819 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:00:22,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 99.48 -12858 10903 -23761 -23761 5.2364 7.28 -0.81846 7.1521e+05 2024-05-18 17:00:57,285 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.337590 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:01:02,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401300 80260 99.672 -12617 10924 -23541 -23541 5.2383 7.2821 -0.81906 7.1539e+05 2024-05-18 17:01:39,644 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.373244 Performance: 41.819 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:01:44,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401400 80280 100.38 -12529 11002 -23531 -23531 5.2402 7.2827 -0.81767 7.1555e+05 2024-05-18 17:02:19,596 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.344279 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:02:24,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 100.36 -12685 11000 -23685 -23685 5.2419 7.2828 -0.8181 7.1568e+05 2024-05-18 17:03:01,122 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.341230 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:03:08,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401600 80320 99.437 -12670 10898 -23568 -23568 5.2424 7.2847 -0.81887 7.1588e+05 2024-05-18 17:03:42,831 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.339586 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:03:47,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401700 80340 100.49 -12498 11013 -23511 -23511 5.2435 7.286 -0.81868 7.1603e+05 2024-05-18 17:04:23,552 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.356961 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:04:28,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 99.493 -12391 10905 -23296 -23296 5.2471 7.2872 -0.81755 7.1624e+05 2024-05-18 17:05:03,909 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.355379 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:05:09,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 99.455 -12544 10900 -23444 -23444 5.2473 7.2868 -0.81746 7.1637e+05 2024-05-18 17:05:45,337 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.354605 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:05:50,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 99.913 -12790 10951 -23741 -23741 5.2493 7.2878 -0.81814 7.1652e+05 2024-05-18 17:06:24,897 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.353575 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:06:33,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402100 80420 99.135 -12700 10865 -23565 -23565 5.2504 7.2894 -0.81834 7.167e+05 2024-05-18 17:07:08,297 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.354952 Performance: 41.820 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:07:19,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402200 80440 98.798 -12551 10828 -23379 -23379 5.2526 7.2886 -0.81774 7.1689e+05 2024-05-18 17:07:56,231 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.332110 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:08:01,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402300 80460 100.75 -12202 11042 -23245 -23245 5.2554 7.2899 -0.81662 7.1708e+05 2024-05-18 17:08:36,337 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.340935 Performance: 41.819 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:08:42,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402400 80480 100.13 -12472 10975 -23446 -23446 5.2566 7.2909 -0.81486 7.1718e+05 2024-05-18 17:09:18,215 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.330677 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:09:23,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402500 80500 100.6 -12403 11026 -23429 -23429 5.2588 7.2903 -0.81424 7.1741e+05 2024-05-18 17:10:00,591 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.331982 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:10:07,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402600 80520 101.61 -12402 11137 -23539 -23539 5.2599 7.2899 -0.81513 7.1753e+05 2024-05-18 17:10:43,955 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.336937 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:10:50,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402700 80540 99.259 -12587 10879 -23466 -23466 5.2621 7.2895 -0.81418 7.1773e+05 2024-05-18 17:11:25,096 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.332505 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:11:30,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 99.768 -12794 10935 -23729 -23729 5.2634 7.2912 -0.81426 7.1788e+05 2024-05-18 17:12:05,881 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.332858 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:12:13,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402900 80580 99.93 -12565 10952 -23517 -23517 5.2656 7.2895 -0.8126 7.1809e+05 2024-05-18 17:12:48,022 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.328138 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:12:54,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403000 80600 99.561 -12724 10912 -23636 -23636 5.2684 7.2905 -0.81217 7.1827e+05 2024-05-18 17:13:28,558 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.330149 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:13:33,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403100 80620 99.146 -12781 10867 -23648 -23648 5.2704 7.2908 -0.81039 7.1843e+05 2024-05-18 17:14:11,169 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.332814 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:14:19,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 99.446 -12510 10899 -23410 -23410 5.2737 7.2904 -0.80997 7.1863e+05 2024-05-18 17:14:53,953 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.332237 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:15:01,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 100.23 -12506 10985 -23490 -23490 5.2745 7.2902 -0.80953 7.1877e+05 2024-05-18 17:15:36,839 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.365657 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:15:42,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 100.9 -12563 11059 -23622 -23622 5.2748 7.2919 -0.81003 7.1894e+05 2024-05-18 17:16:16,975 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.357783 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:16:22,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403500 80700 100.47 -12594 11012 -23606 -23606 5.2776 7.2941 -0.80848 7.1908e+05 2024-05-18 17:16:56,991 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.354518 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:17:02,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403600 80720 99.179 -12788 10870 -23658 -23658 5.2809 7.2938 -0.81027 7.1921e+05 2024-05-18 17:17:36,932 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.355239 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:17:42,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403700 80740 101.68 -12499 11144 -23643 -23643 5.2826 7.2945 -0.81056 7.1943e+05 2024-05-18 17:18:18,679 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.338669 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:18:24,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 101.21 -12742 11092 -23834 -23834 5.2862 7.2944 -0.80864 7.1959e+05 2024-05-18 17:19:00,445 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.336893 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:19:08,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403900 80780 101.6 -12576 11136 -23711 -23711 5.2883 7.2959 -0.80878 7.1977e+05 2024-05-18 17:19:43,300 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.355838 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:19:48,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 100.05 -12733 10965 -23699 -23699 5.2902 7.2976 -0.80862 7.1996e+05 2024-05-18 17:20:23,477 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.359946 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:20:29,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 100.25 -12517 10987 -23504 -23504 5.2917 7.2997 -0.80852 7.2018e+05 2024-05-18 17:21:03,963 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.348544 Performance: 41.818 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:21:10,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404200 80840 100.58 -12639 11024 -23663 -23663 5.2948 7.2999 -0.80584 7.2032e+05 2024-05-18 17:21:45,811 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.331200 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:21:54,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404300 80860 99.861 -12823 10945 -23768 -23768 5.2973 7.3003 -0.8054 7.2049e+05 2024-05-18 17:22:29,309 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.329518 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:22:33,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404400 80880 98.479 -12814 10793 -23607 -23607 5.2991 7.3012 -0.80561 7.207e+05 2024-05-18 17:23:08,914 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.346492 Performance: 41.817 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:23:19,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 100.2 -12494 10982 -23476 -23476 5.301 7.3033 -0.80576 7.2088e+05 2024-05-18 17:23:54,122 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.334189 Performance: 41.816 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:24:00,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 100.9 -12599 11059 -23658 -23658 5.3033 7.303 -0.8057 7.2103e+05 2024-05-18 17:24:35,634 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.330606 Performance: 41.816 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:24:42,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404700 80940 102.16 -12549 11197 -23746 -23746 5.3047 7.3045 -0.80705 7.2125e+05 2024-05-18 17:25:19,000 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.327697 Performance: 41.816 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:25:25,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404800 80960 99.155 -12845 10868 -23712 -23712 5.3068 7.3036 -0.80759 7.2141e+05 2024-05-18 17:26:03,047 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.331647 Performance: 41.815 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:26:09,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404900 80980 99.78 -12953 10936 -23889 -23889 5.3091 7.3046 -0.80843 7.216e+05 2024-05-18 17:26:45,339 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.331463 Performance: 41.815 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:26:53,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 100.77 -12634 11045 -23679 -23679 5.3105 7.3051 -0.80787 7.2178e+05 2024-05-18 17:27:30,121 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.332622 Performance: 41.814 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:27:37,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405100 81020 99.59 -12923 10915 -23839 -23839 5.3129 7.3051 -0.80641 7.2195e+05 2024-05-18 17:28:11,698 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.329914 Performance: 41.814 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:28:17,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405200 81040 101.07 -12858 11077 -23935 -23935 5.3159 7.3078 -0.80682 7.2205e+05 2024-05-18 17:28:52,401 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.330911 Performance: 41.814 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:28:56,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405300 81060 99.103 -12873 10862 -23735 -23735 5.3168 7.3091 -0.80789 7.2227e+05 2024-05-18 17:29:35,061 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.332839 Performance: 41.814 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:29:40,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405400 81080 99.495 -12788 10905 -23693 -23693 5.3197 7.3095 -0.80896 7.2247e+05 2024-05-18 17:30:15,311 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.328990 Performance: 41.814 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:30:23,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 99.975 -12712 10957 -23669 -23669 5.3218 7.3087 -0.80957 7.2267e+05 2024-05-18 17:30:58,173 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.376565 Performance: 41.814 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:31:03,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405600 81120 100.57 -12658 11022 -23680 -23680 5.3218 7.3104 -0.81008 7.2283e+05 2024-05-18 17:31:41,117 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.353576 Performance: 41.813 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:31:46,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405700 81140 99.653 -12562 10922 -23484 -23484 5.3237 7.3132 -0.81144 7.2304e+05 2024-05-18 17:32:23,469 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.333378 Performance: 41.813 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:32:27,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405800 81160 100.19 -12424 10981 -23404 -23404 5.326 7.3151 -0.81294 7.2323e+05 2024-05-18 17:33:04,252 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.333819 Performance: 41.813 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:33:09,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405900 81180 98.679 -12727 10815 -23542 -23542 5.3285 7.3165 -0.81499 7.2333e+05 2024-05-18 17:33:43,986 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.340005 Performance: 41.814 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:33:49,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406000 81200 100.72 -12522 11039 -23561 -23561 5.3298 7.3151 -0.81567 7.235e+05 2024-05-18 17:34:24,559 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.336850 Performance: 41.814 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:34:34,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406100 81220 100.07 -12675 10968 -23643 -23643 5.3305 7.3157 -0.81645 7.2366e+05 2024-05-18 17:35:09,643 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.330511 Performance: 41.813 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:35:15,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406200 81240 100.62 -12541 11028 -23570 -23570 5.3333 7.3161 -0.81709 7.2384e+05 2024-05-18 17:35:50,400 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.330364 Performance: 41.813 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:36:07,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406300 81260 100.17 -12722 10978 -23700 -23700 5.3353 7.3162 -0.8189 7.2403e+05 2024-05-18 17:36:42,629 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.332152 Performance: 41.810 ns/day 0.574 hours/ns 2.420 steps/s 2024-05-18 17:36:56,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406400 81280 99.443 -12756 10899 -23655 -23655 5.3357 7.3178 -0.81947 7.2421e+05 2024-05-18 17:37:32,365 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.373554 Performance: 41.808 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:37:38,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406500 81300 100.89 -12692 11058 -23750 -23750 5.3379 7.3182 -0.81967 7.2436e+05 2024-05-18 17:38:15,217 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.329298 Performance: 41.808 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:38:25,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406600 81320 100.69 -12875 11035 -23910 -23910 5.339 7.3194 -0.81955 7.2458e+05 2024-05-18 17:39:00,565 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.335059 Performance: 41.807 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:39:12,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 100.09 -12629 10970 -23600 -23600 5.34 7.321 -0.82184 7.2475e+05 2024-05-18 17:39:46,761 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.355562 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:39:55,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406800 81360 99.791 -12921 10937 -23858 -23858 5.3444 7.3215 -0.82337 7.2491e+05 2024-05-18 17:40:29,290 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.349575 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:40:37,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 100.39 -13103 11003 -24107 -24107 5.345 7.3219 -0.82366 7.2509e+05 2024-05-18 17:41:11,850 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.361882 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:41:18,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407000 81400 100.16 -13032 10978 -24010 -24010 5.3453 7.3234 -0.8225 7.2527e+05 2024-05-18 17:41:53,355 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.352518 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:41:59,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407100 81420 101.19 -12690 11091 -23781 -23781 5.3464 7.3245 -0.82452 7.2546e+05 2024-05-18 17:42:35,849 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.351091 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:42:41,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407200 81440 99.049 -13073 10856 -23929 -23929 5.3498 7.3252 -0.82528 7.2561e+05 2024-05-18 17:43:16,185 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.349419 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:43:22,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407300 81460 99.097 -12989 10861 -23850 -23850 5.3512 7.3253 -0.82647 7.2576e+05 2024-05-18 17:43:56,891 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.376216 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:44:01,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407400 81480 100.14 -13375 10975 -24350 -24350 5.3517 7.3244 -0.82694 7.2589e+05 2024-05-18 17:44:37,616 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.338065 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:44:43,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 100.21 -12940 10983 -23923 -23923 5.3533 7.3238 -0.82798 7.261e+05 2024-05-18 17:45:18,947 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.333967 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:45:24,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407600 81520 98.587 -13158 10805 -23963 -23963 5.3535 7.3232 -0.82953 7.2631e+05 2024-05-18 17:45:59,166 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.336711 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:46:04,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407700 81540 100.2 -12806 10982 -23788 -23788 5.3556 7.3247 -0.8302 7.2651e+05 2024-05-18 17:46:39,197 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.331033 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:46:47,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407800 81560 98.815 -13170 10830 -24000 -24000 5.3578 7.3252 -0.83053 7.2667e+05 2024-05-18 17:47:21,897 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.330978 Performance: 41.805 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:47:27,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407900 81580 99.162 -13069 10868 -23937 -23937 5.3604 7.3258 -0.82921 7.2688e+05 2024-05-18 17:48:02,482 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.329216 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:48:08,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 100.6 -12827 11026 -23853 -23853 5.3605 7.328 -0.82895 7.2706e+05 2024-05-18 17:48:43,242 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.329667 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:48:48,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408100 81620 99.704 -12989 10928 -23917 -23917 5.3605 7.3296 -0.83037 7.2727e+05 2024-05-18 17:49:23,725 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.331458 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:49:29,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408200 81640 99.148 -12941 10867 -23808 -23808 5.3612 7.3312 -0.83146 7.2743e+05 2024-05-18 17:50:04,480 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.333191 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:50:10,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408300 81660 100.4 -12891 11004 -23895 -23895 5.3609 7.3321 -0.83071 7.2761e+05 2024-05-18 17:50:45,434 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.332184 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:50:53,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408400 81680 98.957 -13145 10846 -23991 -23991 5.3603 7.3333 -0.8313 7.278e+05 2024-05-18 17:51:27,890 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.333480 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:51:34,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408500 81700 101.19 -12962 11091 -24053 -24053 5.3632 7.3338 -0.83216 7.2798e+05 2024-05-18 17:52:10,228 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.330055 Performance: 41.806 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:52:22,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408600 81720 99.578 -13043 10914 -23957 -23957 5.3622 7.3341 -0.83336 7.2813e+05 2024-05-18 17:52:59,756 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.332685 Performance: 41.804 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:53:07,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 99.901 -13021 10949 -23970 -23970 5.362 7.3354 -0.83551 7.2829e+05 2024-05-18 17:53:42,706 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.327580 Performance: 41.803 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:54:19,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408800 81760 100.32 -12949 10995 -23944 -23944 5.364 7.3365 -0.83757 7.2849e+05 2024-05-18 17:54:55,548 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.371459 Performance: 41.795 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:55:15,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408900 81780 100.03 -13006 10964 -23970 -23970 5.3658 7.3367 -0.83998 7.2863e+05 2024-05-18 17:55:50,293 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.351713 Performance: 41.792 ns/day 0.574 hours/ns 2.419 steps/s 2024-05-18 17:56:00,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 100.26 -13064 10989 -24052 -24052 5.3672 7.3377 -0.841 7.2882e+05 2024-05-18 17:56:36,397 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.375692 Performance: 41.791 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 17:56:42,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 100.93 -12861 11062 -23923 -23923 5.3682 7.3395 -0.84089 7.2902e+05 2024-05-18 17:57:17,935 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.340095 Performance: 41.791 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 17:57:29,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 99.995 -13023 10960 -23983 -23983 5.3678 7.3393 -0.84148 7.2917e+05 2024-05-18 17:58:04,154 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.356137 Performance: 41.790 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 17:58:13,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409300 81860 102.7 -12773 11256 -24029 -24029 5.3677 7.3403 -0.84157 7.2936e+05 2024-05-18 17:58:48,934 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.326723 Performance: 41.789 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 17:58:56,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409400 81880 99.939 -13020 10953 -23973 -23973 5.3693 7.3407 -0.84075 7.2956e+05 2024-05-18 17:59:31,030 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.327576 Performance: 41.789 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 17:59:49,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 101.16 -12778 11087 -23865 -23865 5.3696 7.3419 -0.84123 7.2971e+05 2024-05-18 18:00:25,704 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.387993 Performance: 41.785 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:00:33,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 100.67 -12754 11034 -23788 -23788 5.3703 7.3436 -0.84304 7.2991e+05 2024-05-18 18:01:08,205 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:00.347545 Performance: 41.785 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:01:20,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409700 81940 100.24 -13129 10987 -24116 -24116 5.3738 7.3416 -0.8437 7.3003e+05 2024-05-18 18:01:56,083 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.347160 Performance: 41.783 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:02:04,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409800 81960 100.96 -12784 11065 -23849 -23849 5.3757 7.3427 -0.84521 7.3021e+05 2024-05-18 18:02:39,218 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.352102 Performance: 41.783 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:02:46,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409900 81980 99.857 -12802 10944 -23747 -23747 5.3762 7.3418 -0.84483 7.3041e+05 2024-05-18 18:03:21,131 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.344006 Performance: 41.783 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:03:27,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 101.23 -12460 11095 -23555 -23555 5.3762 7.3409 -0.84464 7.306e+05 2024-05-18 18:04:02,378 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.364560 Performance: 41.783 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:04:08,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410100 82020 99.426 -12983 10897 -23880 -23880 5.3764 7.3402 -0.84576 7.3076e+05 2024-05-18 18:04:44,212 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.359552 Performance: 41.783 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:04:50,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 99.719 -12744 10929 -23673 -23673 5.3774 7.3415 -0.84586 7.3098e+05 2024-05-18 18:05:25,369 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.342911 Performance: 41.783 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:05:30,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 98.961 -12695 10846 -23541 -23541 5.378 7.3418 -0.84544 7.312e+05 2024-05-18 18:06:05,345 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.353291 Performance: 41.783 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:06:11,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410400 82080 98.745 -12696 10823 -23518 -23518 5.379 7.3433 -0.84489 7.314e+05 2024-05-18 18:06:46,229 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.356739 Performance: 41.783 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:06:56,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 102.02 -12473 11182 -23655 -23655 5.3794 7.3432 -0.8463 7.3157e+05 2024-05-18 18:07:33,799 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.380150 Performance: 41.782 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:07:42,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410600 82120 99.776 -12962 10936 -23897 -23897 5.3802 7.3431 -0.84713 7.3174e+05 2024-05-18 18:08:17,766 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.382731 Performance: 41.781 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:08:25,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410700 82140 101.33 -12684 11106 -23789 -23789 5.381 7.3445 -0.8465 7.319e+05 2024-05-18 18:08:59,684 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.345887 Performance: 41.781 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:09:08,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410800 82160 100.07 -12630 10967 -23598 -23598 5.3842 7.3447 -0.84812 7.3206e+05 2024-05-18 18:09:43,685 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.348079 Performance: 41.780 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:09:55,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410900 82180 99.836 -12726 10942 -23668 -23668 5.3862 7.3435 -0.84574 7.3225e+05 2024-05-18 18:10:29,810 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.363575 Performance: 41.779 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:10:38,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411000 82200 101.39 -12643 11112 -23755 -23755 5.3883 7.3449 -0.84704 7.3241e+05 2024-05-18 18:11:13,762 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.364992 Performance: 41.779 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:11:21,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411100 82220 99.434 -12859 10898 -23757 -23757 5.3906 7.3445 -0.84801 7.3257e+05 2024-05-18 18:11:55,492 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.361484 Performance: 41.778 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:12:04,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411200 82240 100.46 -12799 11011 -23810 -23810 5.3916 7.3457 -0.84782 7.3273e+05 2024-05-18 18:12:38,329 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.350190 Performance: 41.778 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:12:48,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411300 82260 100.59 -12878 11025 -23903 -23903 5.3924 7.3471 -0.84759 7.329e+05 2024-05-18 18:13:23,921 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.350767 Performance: 41.777 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:13:32,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 99.314 -12907 10885 -23792 -23792 5.3941 7.347 -0.84913 7.3306e+05 2024-05-18 18:14:08,679 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.349219 Performance: 41.776 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:14:16,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 99.153 -12803 10867 -23671 -23671 5.3945 7.3473 -0.8501 7.3324e+05 2024-05-18 18:14:50,823 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.349099 Performance: 41.776 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:14:58,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411600 82320 100.57 -12828 11023 -23851 -23851 5.3951 7.3461 -0.85271 7.3338e+05 2024-05-18 18:15:34,316 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.383035 Performance: 41.776 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:15:39,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411700 82340 98.395 -12792 10784 -23576 -23576 5.3964 7.3473 -0.85254 7.3359e+05 2024-05-18 18:16:14,773 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.353845 Performance: 41.776 ns/day 0.574 hours/ns 2.418 steps/s 2024-05-18 18:16:24,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 100.28 -12741 10991 -23732 -23732 5.3978 7.3457 -0.85268 7.3376e+05 2024-05-18 18:16:59,700 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.347753 Performance: 41.775 ns/day 0.575 hours/ns 2.418 steps/s 2024-05-18 18:17:14,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411900 82380 101.1 -12612 11080 -23693 -23693 5.3999 7.3459 -0.85254 7.3396e+05 2024-05-18 18:17:48,506 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.370481 Performance: 41.773 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:17:56,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412000 82400 100.03 -12935 10963 -23898 -23898 5.4001 7.3457 -0.85251 7.3408e+05 2024-05-18 18:18:30,364 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.354245 Performance: 41.773 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:18:36,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412100 82420 100.13 -12814 10974 -23788 -23788 5.4019 7.347 -0.85454 7.3427e+05 2024-05-18 18:19:11,467 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.358898 Performance: 41.773 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:19:18,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412200 82440 101.5 -12692 11125 -23817 -23817 5.4048 7.3464 -0.85528 7.3447e+05 2024-05-18 18:19:52,398 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.346072 Performance: 41.773 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:19:58,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 99.07 -12923 10858 -23781 -23781 5.407 7.345 -0.85673 7.3464e+05 2024-05-18 18:20:33,272 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.351543 Performance: 41.773 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:20:40,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412400 82480 101.22 -12686 11093 -23780 -23780 5.4076 7.3462 -0.8582 7.3482e+05 2024-05-18 18:21:15,139 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.354580 Performance: 41.773 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:21:21,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 98.549 -12979 10801 -23780 -23780 5.4103 7.3467 -0.86105 7.35e+05 2024-05-18 18:21:57,287 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.344065 Performance: 41.773 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:22:04,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412600 82520 100.21 -12938 10984 -23922 -23922 5.4128 7.346 -0.86231 7.3521e+05 2024-05-18 18:22:39,984 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.358650 Performance: 41.773 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:22:53,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 99.074 -12959 10859 -23817 -23817 5.4134 7.3465 -0.86348 7.3534e+05 2024-05-18 18:23:28,653 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.372239 Performance: 41.771 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:23:36,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 101.06 -12786 11076 -23863 -23863 5.4172 7.347 -0.86504 7.3554e+05 2024-05-18 18:24:10,868 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.354118 Performance: 41.771 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:24:17,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 100.25 -12833 10987 -23821 -23821 5.4201 7.3478 -0.86729 7.3571e+05 2024-05-18 18:24:53,350 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.343912 Performance: 41.770 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:25:16,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 100.21 -12732 10984 -23716 -23716 5.422 7.3513 -0.8677 7.3592e+05 2024-05-18 18:25:56,301 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.371960 Performance: 41.765 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:26:00,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413100 82620 100.3 -12704 10992 -23697 -23697 5.422 7.3506 -0.86729 7.3611e+05 2024-05-18 18:26:37,390 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.355933 Performance: 41.765 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:26:48,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413200 82640 100.48 -12841 11013 -23854 -23854 5.4233 7.3511 -0.8678 7.3625e+05 2024-05-18 18:27:22,971 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.327784 Performance: 41.764 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:27:32,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413300 82660 100.9 -12747 11059 -23805 -23805 5.4235 7.3485 -0.86999 7.3646e+05 2024-05-18 18:28:07,536 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.344519 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:28:15,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413400 82680 99.196 -13001 10872 -23873 -23873 5.427 7.3488 -0.87049 7.3662e+05 2024-05-18 18:28:49,528 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.356617 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:28:54,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 100.58 -12645 11024 -23669 -23669 5.43 7.3491 -0.87093 7.3683e+05 2024-05-18 18:29:29,819 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.354285 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:29:36,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413600 82720 100.07 -12831 10968 -23799 -23799 5.4323 7.3484 -0.87087 7.3697e+05 2024-05-18 18:30:11,330 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.353564 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:30:18,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413700 82740 99.117 -13094 10863 -23957 -23957 5.4334 7.3474 -0.87232 7.3714e+05 2024-05-18 18:30:52,748 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.358876 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:30:59,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 101.84 -12711 11162 -23873 -23873 5.4336 7.3456 -0.86976 7.3734e+05 2024-05-18 18:31:34,483 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.362430 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:31:40,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413900 82780 98.245 -13212 10768 -23980 -23980 5.435 7.3451 -0.87163 7.3751e+05 2024-05-18 18:32:15,355 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.383090 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:32:21,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 98.517 -13085 10798 -23883 -23883 5.4386 7.3462 -0.87322 7.3766e+05 2024-05-18 18:32:56,714 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.347302 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:33:02,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414100 82820 99.562 -13029 10912 -23941 -23941 5.4398 7.3446 -0.87407 7.3787e+05 2024-05-18 18:33:38,146 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.355238 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:33:46,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414200 82840 99.041 -13155 10855 -24010 -24010 5.4409 7.3437 -0.8754 7.3802e+05 2024-05-18 18:34:20,678 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.348187 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:34:27,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414300 82860 101.27 -12666 11099 -23765 -23765 5.4425 7.343 -0.87544 7.382e+05 2024-05-18 18:35:02,146 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.354389 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:35:09,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 100.47 -12781 11012 -23792 -23792 5.4437 7.3418 -0.87702 7.3836e+05 2024-05-18 18:35:45,171 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.355397 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:35:50,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414500 82900 98.995 -12989 10850 -23839 -23839 5.4443 7.3397 -0.87936 7.3859e+05 2024-05-18 18:36:26,159 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.361721 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:36:32,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414600 82920 98.77 -12992 10825 -23818 -23818 5.4462 7.3384 -0.88047 7.3872e+05 2024-05-18 18:37:07,248 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.345661 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:37:12,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414700 82940 99.648 -12935 10922 -23857 -23857 5.4482 7.3374 -0.88108 7.3892e+05 2024-05-18 18:37:49,187 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.328060 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:37:55,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414800 82960 99.638 -12963 10920 -23883 -23883 5.4501 7.336 -0.88173 7.3908e+05 2024-05-18 18:38:31,028 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.345761 Performance: 41.763 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:38:41,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 99.711 -13034 10928 -23962 -23962 5.4539 7.3329 -0.88367 7.3929e+05 2024-05-18 18:39:18,467 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.332952 Performance: 41.761 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:39:32,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415000 83000 99.65 -12923 10922 -23845 -23845 5.4568 7.3309 -0.88338 7.3947e+05 2024-05-18 18:40:07,150 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.343982 Performance: 41.759 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:40:14,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415100 83020 101.17 -12657 11088 -23745 -23745 5.459 7.3302 -0.88349 7.3967e+05 2024-05-18 18:40:49,470 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.329815 Performance: 41.759 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:41:00,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415200 83040 99.821 -12915 10940 -23855 -23855 5.4608 7.3307 -0.88355 7.3984e+05 2024-05-18 18:41:34,667 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.341558 Performance: 41.758 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:41:42,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415300 83060 101.44 -12672 11118 -23790 -23790 5.4633 7.3306 -0.88428 7.4003e+05 2024-05-18 18:42:16,648 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.337506 Performance: 41.758 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:42:23,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415400 83080 99.294 -13086 10883 -23969 -23969 5.4646 7.3298 -0.88663 7.4019e+05 2024-05-18 18:42:58,976 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.328350 Performance: 41.758 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:43:05,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 98.578 -13089 10804 -23893 -23893 5.4675 7.3279 -0.88646 7.4039e+05 2024-05-18 18:43:40,934 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.329418 Performance: 41.758 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:43:48,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415600 83120 101.41 -12783 11115 -23898 -23898 5.4681 7.3258 -0.88966 7.4055e+05 2024-05-18 18:44:23,577 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.333351 Performance: 41.757 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:44:30,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415700 83140 100.28 -12919 10991 -23910 -23910 5.4721 7.3243 -0.89004 7.4074e+05 2024-05-18 18:45:05,475 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.338956 Performance: 41.757 ns/day 0.575 hours/ns 2.417 steps/s 2024-05-18 18:45:16,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415800 83160 99.06 -13089 10857 -23946 -23946 5.4741 7.3264 -0.89062 7.4087e+05 2024-05-18 18:45:51,588 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.359697 Performance: 41.756 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:46:02,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415900 83180 99.511 -13019 10907 -23925 -23925 5.4759 7.3245 -0.89091 7.4105e+05 2024-05-18 18:46:37,241 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.340936 Performance: 41.755 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:46:47,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 99.182 -13078 10870 -23949 -23949 5.4769 7.323 -0.89323 7.4129e+05 2024-05-18 18:47:22,189 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.349623 Performance: 41.754 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:47:29,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416100 83220 99.802 -12988 10938 -23927 -23927 5.4776 7.3222 -0.89291 7.4144e+05 2024-05-18 18:48:04,199 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.342733 Performance: 41.754 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:48:11,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 100.47 -12822 11012 -23833 -23833 5.4807 7.3203 -0.89359 7.4166e+05 2024-05-18 18:48:45,863 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.349670 Performance: 41.754 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:48:52,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 100.86 -12779 11055 -23834 -23834 5.4797 7.3196 -0.8951 7.4181e+05 2024-05-18 18:49:26,846 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.351699 Performance: 41.754 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:49:33,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416400 83280 100.58 -12672 11024 -23696 -23696 5.4803 7.3197 -0.89677 7.4198e+05 2024-05-18 18:50:07,655 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.340290 Performance: 41.754 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:50:14,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 98.438 -12981 10789 -23770 -23770 5.481 7.3182 -0.8995 7.4215e+05 2024-05-18 18:50:53,168 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.377473 Performance: 41.753 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:50:59,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416600 83320 100.21 -12685 10983 -23668 -23668 5.483 7.319 -0.90079 7.4235e+05 2024-05-18 18:51:34,464 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.351776 Performance: 41.753 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:51:41,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416700 83340 100.62 -12788 11028 -23816 -23816 5.4836 7.3187 -0.90119 7.4252e+05 2024-05-18 18:52:17,193 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.351394 Performance: 41.753 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:52:24,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416800 83360 99.204 -12850 10873 -23723 -23723 5.4859 7.318 -0.90169 7.4275e+05 2024-05-18 18:52:59,261 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.337483 Performance: 41.753 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:53:12,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 99.201 -12950 10873 -23823 -23823 5.4892 7.3178 -0.90165 7.4293e+05 2024-05-18 18:53:47,806 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.337879 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:53:54,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 100.61 -12652 11027 -23679 -23679 5.4895 7.3195 -0.90058 7.4307e+05 2024-05-18 18:54:28,972 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.337323 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:54:35,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 100.11 -12618 10972 -23591 -23591 5.4918 7.3186 -0.90155 7.4325e+05 2024-05-18 18:55:10,554 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.351796 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:55:18,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417200 83440 99.76 -12525 10934 -23458 -23458 5.494 7.3183 -0.9015 7.4343e+05 2024-05-18 18:55:52,840 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.341051 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:56:00,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 100.12 -12604 10973 -23577 -23577 5.4945 7.3174 -0.90168 7.436e+05 2024-05-18 18:56:35,260 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.335839 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:56:41,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417400 83480 99.633 -12422 10920 -23342 -23342 5.4965 7.3167 -0.90174 7.4381e+05 2024-05-18 18:57:16,463 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.357911 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:57:22,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 100.38 -12692 11002 -23694 -23694 5.4977 7.3165 -0.90379 7.4392e+05 2024-05-18 18:57:57,087 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.357648 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:58:03,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417600 83520 99.927 -12600 10952 -23552 -23552 5.499 7.3163 -0.90359 7.4411e+05 2024-05-18 18:58:39,594 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.355438 Performance: 41.751 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:58:46,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417700 83540 99.866 -12751 10945 -23696 -23696 5.4997 7.3135 -0.90237 7.4427e+05 2024-05-18 18:59:21,194 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.344877 Performance: 41.750 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 18:59:36,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417800 83560 100.48 -12750 11013 -23762 -23762 5.5008 7.3134 -0.90085 7.4441e+05 2024-05-18 19:00:10,983 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.353378 Performance: 41.748 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:00:19,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417900 83580 98.22 -12366 10765 -23131 -23131 5.5025 7.3136 -0.90045 7.4472e+05 2024-05-18 19:00:54,415 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.353417 Performance: 41.748 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:00:59,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 99.049 -12479 10856 -23335 -23335 5.5042 7.3147 -0.90107 7.4485e+05 2024-05-18 19:01:35,808 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.353230 Performance: 41.748 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:01:42,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 98.378 -12650 10782 -23432 -23432 5.5068 7.3133 -0.90112 7.4501e+05 2024-05-18 19:02:16,819 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.364871 Performance: 41.748 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:02:23,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418200 83640 100.21 -12551 10983 -23534 -23534 5.5095 7.3126 -0.90264 7.452e+05 2024-05-18 19:02:58,030 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.344240 Performance: 41.748 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:03:07,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 98.938 -12536 10844 -23380 -23380 5.5109 7.3133 -0.90481 7.454e+05 2024-05-18 19:03:41,962 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.354062 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:03:50,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418400 83680 101.92 -12306 11170 -23476 -23476 5.5124 7.3134 -0.90538 7.4551e+05 2024-05-18 19:04:24,023 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.360584 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:04:30,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418500 83700 99.756 -12478 10933 -23412 -23412 5.5143 7.3134 -0.9059 7.4568e+05 2024-05-18 19:05:05,605 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.358559 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:05:12,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418600 83720 101.36 -12282 11109 -23391 -23391 5.5142 7.3128 -0.90733 7.4584e+05 2024-05-18 19:05:46,394 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.350999 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:05:53,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418700 83740 99.785 -12403 10937 -23340 -23340 5.5171 7.312 -0.90633 7.4605e+05 2024-05-18 19:06:28,838 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.355327 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:06:35,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 101.36 -12370 11109 -23480 -23480 5.5202 7.3115 -0.90718 7.4624e+05 2024-05-18 19:07:10,289 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.357762 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:07:16,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418900 83780 101.36 -12326 11109 -23435 -23435 5.5231 7.3112 -0.90683 7.4633e+05 2024-05-18 19:07:51,351 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.350112 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:07:57,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 99.452 -12552 10900 -23452 -23452 5.5235 7.3099 -0.9068 7.465e+05 2024-05-18 19:08:31,907 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.343338 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:08:38,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419100 83820 100.57 -12431 11022 -23453 -23453 5.5262 7.3101 -0.90839 7.4666e+05 2024-05-18 19:09:13,689 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.328734 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:09:20,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419200 83840 100.29 -12829 10992 -23821 -23821 5.5269 7.31 -0.90891 7.4683e+05 2024-05-18 19:09:56,250 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.326337 Performance: 41.747 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:10:13,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419300 83860 99.359 -12646 10890 -23536 -23536 5.5288 7.3096 -0.90877 7.4703e+05 2024-05-18 19:10:49,559 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.341433 Performance: 41.744 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:10:58,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419400 83880 98.539 -12966 10800 -23766 -23766 5.5312 7.3086 -0.90883 7.4715e+05 2024-05-18 19:11:32,993 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.353522 Performance: 41.744 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:11:54,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 102.04 -12281 11183 -23464 -23464 5.5341 7.3065 -0.90859 7.4738e+05 2024-05-18 19:12:29,538 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.335247 Performance: 41.740 ns/day 0.575 hours/ns 2.416 steps/s 2024-05-18 19:12:43,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419600 83920 100.01 -12432 10961 -23393 -23393 5.5358 7.3071 -0.90771 7.4752e+05 2024-05-18 19:13:19,150 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.357661 Performance: 41.738 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:13:26,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419700 83940 99.773 -12412 10935 -23347 -23347 5.5361 7.3079 -0.90786 7.4773e+05 2024-05-18 19:14:01,291 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.355969 Performance: 41.738 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:14:08,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419800 83960 99.499 -12563 10905 -23468 -23468 5.5388 7.3088 -0.90779 7.4791e+05 2024-05-18 19:14:46,035 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.344537 Performance: 41.737 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:14:52,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419900 83980 99.958 -12629 10956 -23585 -23585 5.5406 7.3105 -0.90828 7.4806e+05 2024-05-18 19:15:27,260 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.353994 Performance: 41.737 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:15:34,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 99.581 -12542 10914 -23456 -23456 5.5425 7.3094 -0.90761 7.4824e+05 2024-05-18 19:16:09,465 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.354810 Performance: 41.737 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:16:23,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420100 84020 99.657 -12728 10923 -23651 -23651 5.5428 7.3101 -0.90809 7.4842e+05 2024-05-18 19:17:00,731 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.376327 Performance: 41.735 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:17:09,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420200 84040 101.06 -12598 11076 -23674 -23674 5.5453 7.3108 -0.90858 7.4857e+05 2024-05-18 19:17:44,071 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.354380 Performance: 41.734 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:17:50,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420300 84060 101.16 -12588 11087 -23675 -23675 5.5471 7.3099 -0.90881 7.4874e+05 2024-05-18 19:18:27,660 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.342843 Performance: 41.734 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:18:40,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420400 84080 100.32 -12464 10995 -23459 -23459 5.5469 7.3105 -0.90885 7.4893e+05 2024-05-18 19:19:14,709 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.333014 Performance: 41.732 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:19:22,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 99.545 -12574 10910 -23484 -23484 5.5486 7.3109 -0.90999 7.4912e+05 2024-05-18 19:19:56,744 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.351775 Performance: 41.732 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:20:03,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420600 84120 98.932 -12665 10843 -23508 -23508 5.5499 7.3116 -0.9119 7.4928e+05 2024-05-18 19:20:39,691 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.353318 Performance: 41.732 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:20:46,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 100.15 -12328 10977 -23305 -23305 5.5532 7.3101 -0.91187 7.4944e+05 2024-05-18 19:21:21,543 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.369266 Performance: 41.732 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:21:26,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420800 84160 100.48 -12500 11013 -23512 -23512 5.5562 7.3114 -0.91225 7.4959e+05 2024-05-18 19:22:02,743 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.331413 Performance: 41.732 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:22:10,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420900 84180 100.55 -12678 11020 -23698 -23698 5.5589 7.3121 -0.91302 7.4976e+05 2024-05-18 19:22:44,517 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.354064 Performance: 41.732 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:22:51,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 98.271 -12800 10771 -23571 -23571 5.5619 7.3123 -0.9139 7.5e+05 2024-05-18 19:23:28,140 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.385406 Performance: 41.731 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:23:35,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421100 84220 100.61 -12768 11027 -23795 -23795 5.5637 7.3131 -0.91567 7.5017e+05 2024-05-18 19:24:11,169 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.341453 Performance: 41.731 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:24:17,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421200 84240 100.94 -12779 11063 -23842 -23842 5.5653 7.3132 -0.91709 7.5031e+05 2024-05-18 19:24:52,447 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.349290 Performance: 41.731 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:24:58,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421300 84260 100.74 -12551 11041 -23592 -23592 5.5669 7.3113 -0.91727 7.5054e+05 2024-05-18 19:25:33,617 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.334589 Performance: 41.731 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:25:38,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 100.22 -12596 10984 -23579 -23579 5.5683 7.31 -0.91815 7.5073e+05 2024-05-18 19:26:15,569 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.341443 Performance: 41.731 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:26:22,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421500 84300 100.52 -12436 11017 -23453 -23453 5.5716 7.3086 -0.91923 7.5094e+05 2024-05-18 19:26:58,054 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.335802 Performance: 41.730 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:27:06,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421600 84320 98.55 -12666 10801 -23467 -23467 5.572 7.3095 -0.91897 7.5111e+05 2024-05-18 19:27:40,597 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.335801 Performance: 41.730 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:27:46,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 99.172 -12461 10869 -23331 -23331 5.5733 7.3095 -0.91876 7.5132e+05 2024-05-18 19:28:22,122 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.334703 Performance: 41.730 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:28:27,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421800 84360 98.701 -12708 10818 -23525 -23525 5.5746 7.3096 -0.91944 7.5149e+05 2024-05-18 19:29:02,528 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.332335 Performance: 41.730 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:29:09,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421900 84380 99.938 -12471 10953 -23424 -23424 5.5762 7.3104 -0.9195 7.5168e+05 2024-05-18 19:29:44,003 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.327752 Performance: 41.730 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:29:50,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 98.781 -12682 10826 -23509 -23509 5.578 7.3106 -0.92028 7.5184e+05 2024-05-18 19:30:26,001 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.386486 Performance: 41.730 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:30:32,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422100 84420 100.38 -12583 11002 -23585 -23585 5.581 7.3105 -0.92219 7.5199e+05 2024-05-18 19:31:07,243 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.348160 Performance: 41.730 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:31:14,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422200 84440 102.24 -12233 11205 -23438 -23438 5.5816 7.3114 -0.92196 7.5222e+05 2024-05-18 19:31:50,359 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.342300 Performance: 41.730 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:31:57,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422300 84460 100.19 -12448 10981 -23429 -23429 5.5843 7.3101 -0.92319 7.5234e+05 2024-05-18 19:32:34,316 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.334345 Performance: 41.729 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:32:43,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422400 84480 100.61 -12338 11027 -23365 -23365 5.5865 7.3109 -0.92127 7.5251e+05 2024-05-18 19:33:18,065 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.331143 Performance: 41.729 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:33:24,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 99.241 -12720 10877 -23597 -23597 5.5885 7.3106 -0.92059 7.5273e+05 2024-05-18 19:33:58,975 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.330055 Performance: 41.729 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:34:05,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422600 84520 99.561 -12606 10912 -23518 -23518 5.5899 7.3127 -0.92119 7.5285e+05 2024-05-18 19:34:39,989 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.354523 Performance: 41.729 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:34:45,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 99.951 -12665 10955 -23620 -23620 5.5894 7.3127 -0.92228 7.5303e+05 2024-05-18 19:35:22,803 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.330074 Performance: 41.728 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:35:31,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422800 84560 99.698 -12478 10927 -23406 -23406 5.5887 7.3129 -0.92127 7.5324e+05 2024-05-18 19:36:07,001 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.360394 Performance: 41.728 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:36:12,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422900 84580 100.28 -12410 10991 -23401 -23401 5.5916 7.3122 -0.92233 7.5342e+05 2024-05-18 19:36:46,921 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.365773 Performance: 41.728 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:36:53,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 100.97 -12424 11067 -23491 -23491 5.5939 7.3132 -0.92399 7.5354e+05 2024-05-18 19:37:28,090 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.329394 Performance: 41.728 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:37:32,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423100 84620 102.24 -12235 11205 -23440 -23440 5.597 7.3136 -0.9242 7.5372e+05 2024-05-18 19:38:09,755 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.333166 Performance: 41.728 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:38:16,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 99.037 -12704 10855 -23558 -23558 5.5983 7.3155 -0.92624 7.5386e+05 2024-05-18 19:38:52,657 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.328851 Performance: 41.728 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:39:06,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423300 84660 99.342 -12533 10888 -23421 -23421 5.5992 7.3169 -0.92571 7.5404e+05 2024-05-18 19:39:41,678 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.353626 Performance: 41.726 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:39:48,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423400 84680 100.88 -12433 11056 -23490 -23490 5.6012 7.3179 -0.92655 7.5422e+05 2024-05-18 19:40:25,321 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.372784 Performance: 41.725 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:40:35,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423500 84700 100.85 -12355 11053 -23408 -23408 5.6021 7.3181 -0.92681 7.5439e+05 2024-05-18 19:41:11,838 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.351478 Performance: 41.724 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:41:18,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 99.687 -12642 10926 -23568 -23568 5.6029 7.319 -0.9282 7.5453e+05 2024-05-18 19:41:54,167 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.376089 Performance: 41.724 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:42:00,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 100.66 -12487 11032 -23519 -23519 5.6036 7.3182 -0.9278 7.547e+05 2024-05-18 19:42:36,002 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.352166 Performance: 41.724 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:42:42,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423800 84760 99.878 -12614 10947 -23561 -23561 5.6064 7.3194 -0.9274 7.5487e+05 2024-05-18 19:43:17,319 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.335536 Performance: 41.724 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:43:22,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423900 84780 100.28 -12326 10990 -23317 -23317 5.6079 7.3204 -0.92849 7.5506e+05 2024-05-18 19:43:57,747 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.360676 Performance: 41.724 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:44:05,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424000 84800 100.95 -12390 11064 -23453 -23453 5.608 7.3212 -0.93045 7.5525e+05 2024-05-18 19:44:39,829 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.342523 Performance: 41.724 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:44:49,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424100 84820 99.374 -12645 10892 -23537 -23537 5.6095 7.3217 -0.92978 7.5539e+05 2024-05-18 19:45:25,091 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.348106 Performance: 41.723 ns/day 0.575 hours/ns 2.415 steps/s 2024-05-18 19:45:37,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424200 84840 99.978 -12764 10958 -23722 -23722 5.6112 7.3227 -0.92908 7.5557e+05 2024-05-18 19:46:11,581 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.341563 Performance: 41.722 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:46:19,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424300 84860 100.04 -12695 10964 -23660 -23660 5.612 7.3236 -0.92779 7.5573e+05 2024-05-18 19:46:54,717 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.371173 Performance: 41.722 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:47:01,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424400 84880 100.46 -12642 11011 -23652 -23652 5.6146 7.3262 -0.92822 7.5589e+05 2024-05-18 19:47:36,101 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.355004 Performance: 41.722 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:47:43,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 100.04 -12725 10965 -23690 -23690 5.6162 7.3257 -0.92969 7.5602e+05 2024-05-18 19:48:18,562 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.353155 Performance: 41.721 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:48:25,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424600 84920 99.387 -12701 10893 -23594 -23594 5.6175 7.3241 -0.93148 7.5622e+05 2024-05-18 19:48:59,392 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.358955 Performance: 41.721 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:49:04,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424700 84940 100.76 -12560 11044 -23603 -23603 5.6194 7.3235 -0.93209 7.5638e+05 2024-05-18 19:49:40,480 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.353463 Performance: 41.722 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:49:47,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 100.79 -12543 11047 -23590 -23590 5.6198 7.3241 -0.9338 7.5654e+05 2024-05-18 19:50:21,627 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.348362 Performance: 41.722 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:50:31,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424900 84980 99.43 -12555 10898 -23452 -23452 5.621 7.3233 -0.93243 7.5676e+05 2024-05-18 19:51:05,901 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.348392 Performance: 41.721 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:51:14,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 99.559 -12618 10912 -23530 -23530 5.6232 7.3244 -0.93495 7.5694e+05 2024-05-18 19:51:48,648 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.342938 Performance: 41.721 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:51:55,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425100 85020 100.7 -12429 11037 -23466 -23466 5.6238 7.3234 -0.93537 7.5711e+05 2024-05-18 19:52:29,528 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.359559 Performance: 41.721 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:52:34,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425200 85040 100.59 -12551 11025 -23577 -23577 5.6258 7.325 -0.93488 7.5728e+05 2024-05-18 19:53:10,887 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.374642 Performance: 41.721 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:53:16,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425300 85060 100.28 -12690 10991 -23681 -23681 5.6288 7.3263 -0.93651 7.5742e+05 2024-05-18 19:53:51,174 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.348523 Performance: 41.721 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:54:01,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 99.926 -12559 10952 -23511 -23511 5.6297 7.3278 -0.93717 7.5762e+05 2024-05-18 19:54:36,809 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:00.364958 Performance: 41.720 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:54:43,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 99.109 -12860 10862 -23723 -23723 5.6329 7.3285 -0.93851 7.578e+05 2024-05-18 19:55:18,409 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.352131 Performance: 41.720 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:55:26,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425600 85120 101.18 -12688 11090 -23778 -23778 5.6363 7.3271 -0.93796 7.5794e+05 2024-05-18 19:56:01,647 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.348644 Performance: 41.720 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:56:18,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425700 85140 100.88 -12623 11056 -23679 -23679 5.6376 7.326 -0.93815 7.5815e+05 2024-05-18 19:56:53,239 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.350235 Performance: 41.717 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:56:58,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 102.21 -12699 11202 -23901 -23901 5.6391 7.3256 -0.93842 7.5829e+05 2024-05-18 19:57:35,253 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.353590 Performance: 41.717 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:57:47,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425900 85180 100.56 -12679 11021 -23700 -23700 5.6414 7.3242 -0.93704 7.585e+05 2024-05-18 19:58:22,260 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.353160 Performance: 41.716 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:58:29,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426000 85200 99.555 -12778 10911 -23689 -23689 5.6437 7.3237 -0.93712 7.5865e+05 2024-05-18 19:59:03,621 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.349290 Performance: 41.716 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 19:59:29,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 99.982 -12839 10958 -23797 -23797 5.646 7.3233 -0.93888 7.5881e+05 2024-05-18 20:00:05,919 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.335020 Performance: 41.711 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:00:11,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426200 85240 99.19 -12987 10871 -23858 -23858 5.6484 7.3232 -0.9411 7.5899e+05 2024-05-18 20:00:46,205 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.331678 Performance: 41.711 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:00:53,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426300 85260 97.359 -13344 10671 -24015 -24015 5.6512 7.3238 -0.94169 7.5913e+05 2024-05-18 20:01:28,220 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.331793 Performance: 41.711 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:01:34,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426400 85280 101.77 -12895 11154 -24049 -24049 5.6546 7.3239 -0.93979 7.5933e+05 2024-05-18 20:02:08,679 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.332750 Performance: 41.711 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:02:17,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 101.27 -12885 11100 -23985 -23985 5.6562 7.3241 -0.94093 7.5951e+05 2024-05-18 20:02:52,034 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.341805 Performance: 41.711 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:02:57,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426600 85320 99.594 -12834 10916 -23750 -23750 5.6596 7.3224 -0.94108 7.5968e+05 2024-05-18 20:03:32,670 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.327562 Performance: 41.711 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:03:41,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426700 85340 99.441 -12881 10899 -23780 -23780 5.662 7.3211 -0.94076 7.5991e+05 2024-05-18 20:04:15,969 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.331757 Performance: 41.710 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:04:24,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426800 85360 99.919 -12785 10951 -23736 -23736 5.6626 7.3204 -0.94101 7.6009e+05 2024-05-18 20:05:00,366 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.333200 Performance: 41.710 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:05:07,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426900 85380 100 -12853 10960 -23814 -23814 5.664 7.3193 -0.94141 7.6028e+05 2024-05-18 20:05:42,390 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.342231 Performance: 41.710 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:05:50,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 99.678 -13037 10925 -23962 -23962 5.6659 7.3183 -0.94298 7.6041e+05 2024-05-18 20:06:25,247 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.350967 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:06:31,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427100 85420 100.19 -13054 10981 -24035 -24035 5.6656 7.3153 -0.94573 7.6055e+05 2024-05-18 20:07:06,032 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.346449 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:07:12,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427200 85440 100.71 -12794 11038 -23832 -23832 5.6681 7.3141 -0.94647 7.608e+05 2024-05-18 20:07:46,771 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.354090 Performance: 41.710 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:07:51,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 100.87 -12616 11056 -23672 -23672 5.6719 7.3136 -0.94718 7.61e+05 2024-05-18 20:08:27,075 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.362490 Performance: 41.710 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:08:34,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 99.834 -12773 10942 -23715 -23715 5.6739 7.3128 -0.94769 7.6114e+05 2024-05-18 20:09:09,160 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.355973 Performance: 41.710 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:09:18,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 98.987 -12879 10849 -23728 -23728 5.6753 7.3125 -0.94995 7.6131e+05 2024-05-18 20:09:55,030 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.345167 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:10:01,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 99.296 -12898 10883 -23780 -23780 5.6772 7.3114 -0.95091 7.6151e+05 2024-05-18 20:10:36,389 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.337058 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:10:42,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427700 85540 98.443 -13005 10790 -23795 -23795 5.6796 7.3097 -0.95118 7.6172e+05 2024-05-18 20:11:17,287 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.345062 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:11:24,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427800 85560 101.28 -12663 11100 -23763 -23763 5.6807 7.3096 -0.95301 7.619e+05 2024-05-18 20:11:58,612 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.343084 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:12:04,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427900 85580 99.178 -12965 10870 -23835 -23835 5.68 7.3083 -0.95339 7.6211e+05 2024-05-18 20:12:39,218 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.391907 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:12:45,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 99.334 -12838 10887 -23725 -23725 5.6811 7.3074 -0.95457 7.6225e+05 2024-05-18 20:13:20,315 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.337989 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:13:28,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428100 85620 99.495 -12972 10905 -23877 -23877 5.684 7.3076 -0.9543 7.6245e+05 2024-05-18 20:14:02,948 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.337905 Performance: 41.709 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:14:21,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 100.42 -12898 11006 -23904 -23904 5.6865 7.308 -0.95377 7.6258e+05 2024-05-18 20:14:55,890 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.328894 Performance: 41.706 ns/day 0.575 hours/ns 2.414 steps/s 2024-05-18 20:15:02,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428300 85660 99.74 -12964 10932 -23896 -23896 5.6891 7.3089 -0.9516 7.628e+05 2024-05-18 20:15:40,661 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.327217 Performance: 41.705 ns/day 0.575 hours/ns 2.413 steps/s 2024-05-18 20:15:51,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428400 85680 98.679 -12965 10815 -23780 -23780 5.6895 7.3091 -0.95365 7.6301e+05 2024-05-18 20:16:26,337 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.372721 Performance: 41.704 ns/day 0.575 hours/ns 2.413 steps/s 2024-05-18 20:16:46,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428500 85700 100.58 -12844 11024 -23868 -23868 5.6903 7.3093 -0.95563 7.6314e+05 2024-05-18 20:17:20,716 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.353900 Performance: 41.701 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:17:28,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 98.507 -13165 10797 -23962 -23962 5.6908 7.3105 -0.95727 7.6329e+05 2024-05-18 20:18:02,804 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.346853 Performance: 41.701 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:18:15,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428700 85740 100.17 -12945 10978 -23924 -23924 5.6937 7.3094 -0.95705 7.6347e+05 2024-05-18 20:18:51,769 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.349262 Performance: 41.699 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:18:58,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428800 85760 100.45 -13003 11010 -24013 -24013 5.6953 7.3109 -0.95643 7.6363e+05 2024-05-18 20:19:33,406 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.386163 Performance: 41.699 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:19:40,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428900 85780 101.1 -12938 11081 -24019 -24019 5.697 7.3128 -0.95632 7.6382e+05 2024-05-18 20:20:15,543 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.348485 Performance: 41.699 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:20:22,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429000 85800 100.69 -12918 11036 -23954 -23954 5.6992 7.3145 -0.95699 7.6398e+05 2024-05-18 20:20:57,158 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.354382 Performance: 41.699 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:21:03,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429100 85820 100.99 -13033 11069 -24102 -24102 5.7021 7.3143 -0.95835 7.6416e+05 2024-05-18 20:21:38,208 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.349328 Performance: 41.699 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:21:43,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429200 85840 99.881 -13157 10947 -24104 -24104 5.7055 7.3159 -0.95802 7.6433e+05 2024-05-18 20:22:20,540 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.353121 Performance: 41.699 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:22:28,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429300 85860 99.871 -13105 10946 -24051 -24051 5.7054 7.317 -0.95906 7.6451e+05 2024-05-18 20:23:04,061 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.376081 Performance: 41.698 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:23:13,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429400 85880 100.59 -12698 11024 -23722 -23722 5.7069 7.3163 -0.9596 7.6471e+05 2024-05-18 20:23:49,323 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.372089 Performance: 41.698 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:24:13,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 99.252 -13045 10878 -23923 -23923 5.71 7.3173 -0.96075 7.6483e+05 2024-05-18 20:24:55,326 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.335613 Performance: 41.692 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:25:03,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429600 85920 100.17 -12897 10979 -23875 -23875 5.7105 7.3195 -0.9617 7.6501e+05 2024-05-18 20:25:40,169 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.336130 Performance: 41.691 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:25:47,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429700 85940 100.81 -13003 11049 -24053 -24053 5.7119 7.3213 -0.96186 7.6522e+05 2024-05-18 20:26:22,244 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.336124 Performance: 41.691 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:26:29,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 99.219 -13178 10875 -24053 -24053 5.7144 7.3219 -0.96097 7.6538e+05 2024-05-18 20:27:03,465 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.342778 Performance: 41.691 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:27:11,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429900 85980 99.987 -13278 10959 -24236 -24236 5.7159 7.3212 -0.96134 7.6554e+05 2024-05-18 20:27:46,103 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.352864 Performance: 41.691 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:27:53,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 98.852 -13362 10834 -24197 -24197 5.7186 7.3224 -0.96103 7.6572e+05 2024-05-18 20:28:28,156 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.349791 Performance: 41.690 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:28:36,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430100 86020 100.49 -13066 11014 -24081 -24081 5.7202 7.3232 -0.96223 7.6588e+05 2024-05-18 20:29:11,077 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.358081 Performance: 41.690 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:29:17,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 100.69 -12938 11036 -23974 -23974 5.7192 7.3244 -0.96295 7.6608e+05 2024-05-18 20:29:51,704 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.354186 Performance: 41.690 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:29:57,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430300 86060 100.39 -13044 11002 -24047 -24047 5.7213 7.3276 -0.96324 7.6624e+05 2024-05-18 20:30:34,574 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.355298 Performance: 41.690 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:30:41,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430400 86080 99.978 -13260 10958 -24218 -24218 5.7224 7.3292 -0.96493 7.6641e+05 2024-05-18 20:31:16,370 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.351787 Performance: 41.690 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:31:25,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 98.991 -13169 10850 -24019 -24019 5.7244 7.3298 -0.96611 7.666e+05 2024-05-18 20:31:59,782 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.362203 Performance: 41.689 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:32:07,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430600 86120 100.19 -13064 10981 -24046 -24046 5.7258 7.3309 -0.96485 7.668e+05 2024-05-18 20:32:42,172 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.346933 Performance: 41.689 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:32:48,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430700 86140 99.963 -13191 10956 -24147 -24147 5.7263 7.3313 -0.96474 7.6695e+05 2024-05-18 20:33:23,345 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.353985 Performance: 41.689 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:33:31,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430800 86160 99.681 -13003 10925 -23928 -23928 5.7263 7.332 -0.96333 7.6716e+05 2024-05-18 20:34:05,902 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.343395 Performance: 41.689 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:34:12,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430900 86180 100.78 -12821 11045 -23866 -23866 5.7294 7.3329 -0.96288 7.6734e+05 2024-05-18 20:34:47,203 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.355050 Performance: 41.689 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:34:57,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 98.114 -13224 10753 -23977 -23977 5.731 7.3322 -0.96242 7.6752e+05 2024-05-18 20:35:31,990 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.351234 Performance: 41.688 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:35:39,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431100 86220 100.85 -13149 11053 -24202 -24202 5.7338 7.333 -0.96389 7.6771e+05 2024-05-18 20:36:14,603 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.360219 Performance: 41.688 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:36:20,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431200 86240 101.47 -12824 11121 -23945 -23945 5.7339 7.3326 -0.96517 7.6793e+05 2024-05-18 20:36:54,711 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.356435 Performance: 41.688 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:37:01,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431300 86260 100.11 -12921 10972 -23893 -23893 5.7365 7.3337 -0.96619 7.6812e+05 2024-05-18 20:37:36,210 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.339565 Performance: 41.688 ns/day 0.576 hours/ns 2.413 steps/s 2024-05-18 20:37:46,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431400 86280 100.52 -12986 11017 -24003 -24003 5.7376 7.3343 -0.96802 7.6832e+05 2024-05-18 20:38:20,301 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.345013 Performance: 41.688 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:38:27,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 101.29 -12917 11101 -24018 -24018 5.7398 7.3343 -0.9681 7.6849e+05 2024-05-18 20:39:03,141 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.374216 Performance: 41.687 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:39:08,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431600 86320 99.121 -13087 10864 -23951 -23951 5.741 7.3354 -0.9691 7.6864e+05 2024-05-18 20:39:43,360 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.338811 Performance: 41.688 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:39:49,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431700 86340 99.601 -13092 10916 -24008 -24008 5.7415 7.3348 -0.97009 7.6885e+05 2024-05-18 20:40:24,101 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.356674 Performance: 41.688 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:40:37,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431800 86360 99.255 -13051 10878 -23929 -23929 5.7426 7.3346 -0.96954 7.6909e+05 2024-05-18 20:41:13,466 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.344602 Performance: 41.686 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:41:21,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431900 86380 101.07 -12836 11077 -23913 -23913 5.7458 7.3339 -0.97089 7.692e+05 2024-05-18 20:41:55,828 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.344313 Performance: 41.686 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:42:07,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432000 86400 98.28 -13390 10772 -24162 -24162 5.7473 7.335 -0.97196 7.6932e+05 2024-05-18 20:42:41,214 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.342285 Performance: 41.685 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:42:48,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432100 86420 100.07 -12719 10968 -23687 -23687 5.7459 7.3358 -0.97065 7.6957e+05 2024-05-18 20:43:23,743 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.355720 Performance: 41.685 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:43:32,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432200 86440 99.8 -13238 10938 -24177 -24177 5.7462 7.3357 -0.97122 7.6975e+05 2024-05-18 20:44:06,599 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.347514 Performance: 41.684 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:44:16,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 99.277 -13162 10881 -24043 -24043 5.749 7.3344 -0.97034 7.6992e+05 2024-05-18 20:44:50,679 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.352565 Performance: 41.684 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:44:58,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 99.748 -12872 10933 -23805 -23805 5.7495 7.3331 -0.97072 7.7012e+05 2024-05-18 20:45:33,646 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.375803 Performance: 41.683 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:45:42,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432500 86500 98.636 -13253 10811 -24064 -24064 5.7492 7.3339 -0.97181 7.703e+05 2024-05-18 20:46:17,493 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.352611 Performance: 41.683 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:46:24,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432600 86520 99.741 -12864 10932 -23796 -23796 5.7495 7.3331 -0.97053 7.705e+05 2024-05-18 20:46:59,728 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.366201 Performance: 41.683 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:47:08,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432700 86540 100.08 -12815 10969 -23784 -23784 5.7497 7.3342 -0.97122 7.7066e+05 2024-05-18 20:47:43,375 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.337176 Performance: 41.682 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:47:48,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432800 86560 99.392 -12820 10894 -23713 -23713 5.749 7.331 -0.9708 7.7081e+05 2024-05-18 20:48:24,411 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.332637 Performance: 41.682 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:48:36,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 100.26 -12737 10989 -23726 -23726 5.7496 7.3324 -0.9717 7.7098e+05 2024-05-18 20:49:11,788 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.355619 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:49:17,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 100.69 -12704 11036 -23740 -23740 5.7512 7.3324 -0.97138 7.7117e+05 2024-05-18 20:49:52,478 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.344246 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:49:57,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433100 86620 99.274 -12925 10881 -23806 -23806 5.7531 7.3322 -0.97207 7.7137e+05 2024-05-18 20:50:33,446 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.350464 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:50:41,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 98.434 -12987 10789 -23775 -23775 5.7545 7.3337 -0.97139 7.7156e+05 2024-05-18 20:51:15,814 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.379233 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:51:22,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 100.88 -12887 11057 -23944 -23944 5.7554 7.3362 -0.97205 7.7171e+05 2024-05-18 20:51:57,704 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.353409 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:52:06,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 99.154 -13054 10867 -23921 -23921 5.7577 7.335 -0.97259 7.719e+05 2024-05-18 20:52:40,988 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.353244 Performance: 41.680 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:52:47,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 98.865 -12955 10836 -23791 -23791 5.759 7.3344 -0.9711 7.7211e+05 2024-05-18 20:53:22,097 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.357387 Performance: 41.680 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:53:27,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 100.7 -12802 11037 -23839 -23839 5.76 7.3341 -0.97058 7.723e+05 2024-05-18 20:54:02,760 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.372895 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:54:08,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433700 86740 99.926 -12779 10952 -23731 -23731 5.7623 7.3344 -0.97108 7.7247e+05 2024-05-18 20:54:43,228 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.357316 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:54:49,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433800 86760 99.879 -12864 10947 -23811 -23811 5.7644 7.3354 -0.97051 7.7264e+05 2024-05-18 20:55:25,147 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.344303 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:55:31,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433900 86780 101.75 -12620 11152 -23772 -23772 5.7656 7.3384 -0.97069 7.7277e+05 2024-05-18 20:56:06,796 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.337600 Performance: 41.681 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:56:16,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 101.22 -12607 11094 -23701 -23701 5.7664 7.3393 -0.9716 7.7299e+05 2024-05-18 20:56:53,601 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.359250 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:57:03,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434100 86820 99.169 -12842 10869 -23711 -23711 5.7679 7.341 -0.97086 7.7317e+05 2024-05-18 20:57:37,943 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.353468 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:57:43,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434200 86840 100.1 -12919 10971 -23890 -23890 5.7686 7.3418 -0.97127 7.7332e+05 2024-05-18 20:58:19,137 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.354359 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:58:26,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434300 86860 99.819 -12991 10940 -23932 -23932 5.7694 7.3426 -0.97072 7.7346e+05 2024-05-18 20:59:01,930 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.344017 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:59:07,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434400 86880 100.29 -12805 10992 -23797 -23797 5.7712 7.3449 -0.97087 7.7365e+05 2024-05-18 20:59:41,786 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.382472 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 20:59:50,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 98.664 -12967 10814 -23781 -23781 5.7724 7.3461 -0.97 7.7388e+05 2024-05-18 21:00:25,934 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.383847 Performance: 41.678 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:00:31,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434600 86920 100.26 -13044 10988 -24032 -24032 5.7748 7.3479 -0.96945 7.7404e+05 2024-05-18 21:01:05,237 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.345495 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:01:10,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434700 86940 100.6 -12965 11025 -23990 -23990 5.7773 7.3481 -0.97211 7.7421e+05 2024-05-18 21:01:47,100 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.367114 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:01:52,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434800 86960 99.601 -13075 10916 -23991 -23991 5.7777 7.3494 -0.97169 7.7438e+05 2024-05-18 21:02:27,134 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.362809 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:02:34,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434900 86980 100.65 -12979 11032 -24011 -24011 5.7794 7.3505 -0.97334 7.7457e+05 2024-05-18 21:03:08,425 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.354757 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:03:16,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 100.42 -12973 11006 -23980 -23980 5.7803 7.3518 -0.97251 7.7473e+05 2024-05-18 21:03:50,953 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.348076 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:03:58,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435100 87020 99.537 -13063 10909 -23972 -23972 5.7822 7.3532 -0.97275 7.7487e+05 2024-05-18 21:04:32,850 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.367121 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:04:39,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435200 87040 98.832 -13041 10832 -23873 -23873 5.784 7.3529 -0.97447 7.7508e+05 2024-05-18 21:05:13,361 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.367374 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:05:18,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435300 87060 99.197 -13187 10872 -24059 -24059 5.7829 7.3534 -0.97472 7.7521e+05 2024-05-18 21:05:53,403 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.360438 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:06:00,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435400 87080 100.27 -12870 10989 -23859 -23859 5.7841 7.356 -0.97525 7.7538e+05 2024-05-18 21:06:35,988 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.355879 Performance: 41.679 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:06:56,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 101.17 -13036 11089 -24125 -24125 5.7872 7.3576 -0.97701 7.7553e+05 2024-05-18 21:07:31,242 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.382809 Performance: 41.676 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:07:37,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435600 87120 98.143 -13288 10757 -24045 -24045 5.7895 7.3571 -0.97575 7.7568e+05 2024-05-18 21:08:12,679 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.386264 Performance: 41.676 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:08:19,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435700 87140 101.65 -12862 11141 -24003 -24003 5.7899 7.3578 -0.97476 7.759e+05 2024-05-18 21:08:54,335 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.350075 Performance: 41.676 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:09:01,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435800 87160 99.057 -13240 10857 -24097 -24097 5.7919 7.3595 -0.97524 7.7609e+05 2024-05-18 21:09:36,328 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.356954 Performance: 41.676 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:09:41,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435900 87180 100.54 -13045 11019 -24064 -24064 5.7943 7.3593 -0.9751 7.7624e+05 2024-05-18 21:10:16,773 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.379620 Performance: 41.676 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:10:28,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436000 87200 99.671 -13250 10924 -24174 -24174 5.7952 7.3595 -0.97788 7.7643e+05 2024-05-18 21:11:03,715 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.351064 Performance: 41.675 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:11:13,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436100 87220 100.62 -12937 11028 -23965 -23965 5.7958 7.3614 -0.97962 7.7662e+05 2024-05-18 21:11:46,862 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.368091 Performance: 41.674 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:11:52,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436200 87240 99.139 -13095 10866 -23960 -23960 5.7965 7.3612 -0.97986 7.7676e+05 2024-05-18 21:12:30,157 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.347385 Performance: 41.674 ns/day 0.576 hours/ns 2.412 steps/s 2024-05-18 21:13:16,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436300 87260 101.64 -12829 11140 -23969 -23969 5.7989 7.3629 -0.97979 7.7693e+05 2024-05-18 21:13:50,489 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.354553 Performance: 41.665 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:13:57,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436400 87280 100.35 -12890 10999 -23889 -23889 5.8 7.3634 -0.97996 7.7714e+05 2024-05-18 21:14:31,682 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.350073 Performance: 41.665 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:14:38,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 99.911 -13133 10950 -24083 -24083 5.7999 7.3633 -0.97835 7.7731e+05 2024-05-18 21:15:13,140 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.357697 Performance: 41.665 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:15:21,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436600 87320 98.462 -13235 10792 -24027 -24027 5.8013 7.3634 -0.97834 7.7747e+05 2024-05-18 21:15:56,304 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.370387 Performance: 41.665 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:16:05,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 97.521 -13274 10688 -23962 -23962 5.803 7.3648 -0.97878 7.7764e+05 2024-05-18 21:16:40,331 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.341040 Performance: 41.664 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:16:50,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436800 87360 99.591 -13129 10915 -24044 -24044 5.8036 7.3645 -0.97825 7.7784e+05 2024-05-18 21:17:25,159 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.341873 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:17:33,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436900 87380 100.55 -12948 11021 -23968 -23968 5.8054 7.3656 -0.97747 7.7802e+05 2024-05-18 21:18:08,264 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.352364 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:18:14,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 100.18 -12827 10980 -23807 -23807 5.8077 7.3659 -0.97826 7.7825e+05 2024-05-18 21:18:48,997 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.345606 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:18:55,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437100 87420 100.18 -13209 10980 -24189 -24189 5.8084 7.3672 -0.97677 7.7841e+05 2024-05-18 21:19:30,136 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.352756 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:19:36,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437200 87440 98.676 -13134 10815 -23949 -23949 5.8065 7.3663 -0.97674 7.7861e+05 2024-05-18 21:20:11,572 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.341586 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:20:17,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 100.27 -13076 10990 -24066 -24066 5.8061 7.3644 -0.97766 7.788e+05 2024-05-18 21:20:52,865 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.344159 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:20:58,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437400 87480 99.036 -13197 10854 -24051 -24051 5.8074 7.3647 -0.97823 7.79e+05 2024-05-18 21:21:32,830 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.349639 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:21:39,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437500 87500 99.284 -12937 10882 -23818 -23818 5.8073 7.3666 -0.97813 7.7918e+05 2024-05-18 21:22:14,412 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.355359 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:22:21,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437600 87520 98.621 -13113 10809 -23922 -23922 5.8068 7.3671 -0.97828 7.7931e+05 2024-05-18 21:22:56,396 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.376045 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:23:02,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437700 87540 102.13 -12749 11193 -23942 -23942 5.808 7.3691 -0.97941 7.7951e+05 2024-05-18 21:23:37,083 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.359997 Performance: 41.664 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:23:43,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437800 87560 100.29 -12899 10992 -23892 -23892 5.8092 7.3694 -0.98108 7.7971e+05 2024-05-18 21:24:17,623 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.352799 Performance: 41.664 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:24:24,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437900 87580 100.39 -13110 11003 -24113 -24113 5.8098 7.3693 -0.98042 7.7986e+05 2024-05-18 21:24:59,394 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.348986 Performance: 41.664 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:25:07,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 99.859 -12932 10945 -23877 -23877 5.8115 7.3693 -0.98152 7.8001e+05 2024-05-18 21:25:42,538 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.343632 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:25:48,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 98.613 -13064 10808 -23873 -23873 5.8136 7.3714 -0.98196 7.802e+05 2024-05-18 21:26:22,412 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.357635 Performance: 41.664 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:26:28,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438200 87640 100.78 -12857 11046 -23903 -23903 5.815 7.372 -0.98329 7.8042e+05 2024-05-18 21:27:03,281 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.353740 Performance: 41.664 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:27:09,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438300 87660 100.53 -12960 11019 -23979 -23979 5.8156 7.3721 -0.9828 7.8055e+05 2024-05-18 21:27:43,566 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.339417 Performance: 41.664 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:27:56,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438400 87680 102.3 -12690 11213 -23903 -23903 5.8171 7.3732 -0.98318 7.8072e+05 2024-05-18 21:28:31,248 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.351512 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:28:38,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 99.863 -12779 10945 -23725 -23725 5.8186 7.3747 -0.98499 7.8095e+05 2024-05-18 21:29:12,702 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.352412 Performance: 41.663 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:29:27,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438600 87720 99.464 -12882 10901 -23784 -23784 5.8196 7.3752 -0.98546 7.811e+05 2024-05-18 21:30:01,410 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.352841 Performance: 41.661 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:30:32,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438700 87740 98.577 -13009 10804 -23813 -23813 5.8187 7.3767 -0.98508 7.8126e+05 2024-05-18 21:31:06,910 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.364930 Performance: 41.655 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:31:14,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438800 87760 100.77 -12667 11045 -23712 -23712 5.818 7.3778 -0.98478 7.8146e+05 2024-05-18 21:31:48,650 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.356326 Performance: 41.655 ns/day 0.576 hours/ns 2.411 steps/s 2024-05-18 21:32:06,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438900 87780 100.19 -12987 10981 -23968 -23968 5.8179 7.379 -0.98429 7.8163e+05 2024-05-18 21:32:41,636 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.357176 Performance: 41.653 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:32:48,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 101.02 -12854 11072 -23926 -23926 5.8177 7.3793 -0.98476 7.8181e+05 2024-05-18 21:33:23,950 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.381384 Performance: 41.653 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:33:34,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439100 87820 99.017 -13046 10852 -23898 -23898 5.817 7.3809 -0.98447 7.8201e+05 2024-05-18 21:34:09,627 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.349233 Performance: 41.652 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:34:15,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439200 87840 100.07 -12874 10968 -23842 -23842 5.8159 7.3831 -0.98386 7.822e+05 2024-05-18 21:34:52,031 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.379286 Performance: 41.651 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:34:58,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439300 87860 100.53 -12975 11018 -23994 -23994 5.8157 7.3827 -0.98303 7.8234e+05 2024-05-18 21:35:33,144 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.341262 Performance: 41.652 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:35:38,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439400 87880 99.987 -13223 10959 -24182 -24182 5.8157 7.3848 -0.983 7.8249e+05 2024-05-18 21:36:13,808 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.346635 Performance: 41.652 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:36:20,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439500 87900 98.871 -13068 10836 -23905 -23905 5.8159 7.3846 -0.98307 7.827e+05 2024-05-18 21:36:55,400 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.355079 Performance: 41.652 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:37:01,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439600 87920 99.449 -12985 10900 -23885 -23885 5.8161 7.3874 -0.98356 7.8288e+05 2024-05-18 21:37:36,712 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.347462 Performance: 41.652 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:37:47,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 100.06 -13134 10967 -24101 -24101 5.8158 7.3903 -0.98125 7.8303e+05 2024-05-18 21:38:22,803 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.346704 Performance: 41.651 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:38:28,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439800 87960 100.71 -12793 11038 -23831 -23831 5.8152 7.3937 -0.98207 7.8323e+05 2024-05-18 21:39:04,063 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.385599 Performance: 41.651 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:39:10,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439900 87980 98.843 -13154 10833 -23987 -23987 5.8147 7.3954 -0.98453 7.8342e+05 2024-05-18 21:39:47,004 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.347328 Performance: 41.650 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:39:52,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440000 88000 100.79 -12649 11046 -23695 -23695 5.8127 7.3957 -0.98506 7.8361e+05 2024-05-18 21:40:27,274 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.364793 Performance: 41.651 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:40:34,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440100 88020 100.5 -12814 11015 -23829 -23829 5.812 7.3984 -0.98588 7.8378e+05 2024-05-18 21:41:09,553 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.354904 Performance: 41.651 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:41:13,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 100.36 -13154 10999 -24154 -24154 5.8139 7.4007 -0.9844 7.8396e+05 2024-05-18 21:41:49,141 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.360181 Performance: 41.651 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:41:54,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 101.19 -12702 11091 -23793 -23793 5.8125 7.4014 -0.98459 7.8416e+05 2024-05-18 21:42:29,788 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.355642 Performance: 41.651 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:42:42,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 101.07 -12743 11077 -23820 -23820 5.8128 7.4033 -0.98377 7.8436e+05 2024-05-18 21:43:16,823 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.354241 Performance: 41.650 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:43:22,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440500 88100 97.608 -12987 10698 -23685 -23685 5.8127 7.4043 -0.98568 7.8453e+05 2024-05-18 21:43:57,086 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.369381 Performance: 41.650 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:44:04,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440600 88120 100.74 -12731 11042 -23772 -23772 5.8141 7.407 -0.98668 7.8474e+05 2024-05-18 21:44:38,970 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.353817 Performance: 41.650 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:44:47,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440700 88140 100.27 -12836 10990 -23825 -23825 5.8156 7.4095 -0.98592 7.8493e+05 2024-05-18 21:45:22,822 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.370543 Performance: 41.650 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:45:30,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440800 88160 101.93 -12721 11171 -23892 -23892 5.816 7.4121 -0.98699 7.8512e+05 2024-05-18 21:46:06,386 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.344630 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:46:15,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440900 88180 100.58 -12782 11024 -23806 -23806 5.8163 7.4118 -0.98839 7.853e+05 2024-05-18 21:46:49,896 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.334687 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:46:53,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 101.1 -12829 11081 -23910 -23910 5.8158 7.4131 -0.98926 7.8545e+05 2024-05-18 21:47:29,927 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.328923 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:47:36,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441100 88220 98.488 -12914 10794 -23709 -23709 5.8156 7.4151 -0.98886 7.8568e+05 2024-05-18 21:48:13,117 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.333608 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:48:19,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441200 88240 97.905 -12972 10730 -23702 -23702 5.8179 7.4179 -0.9902 7.8587e+05 2024-05-18 21:48:54,074 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.331043 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:49:00,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441300 88260 100.71 -12807 11038 -23845 -23845 5.8196 7.4187 -0.99038 7.8606e+05 2024-05-18 21:49:35,785 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.335895 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:49:42,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441400 88280 99.44 -12883 10899 -23781 -23781 5.8211 7.4214 -0.99023 7.8626e+05 2024-05-18 21:50:17,811 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.362435 Performance: 41.648 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:50:24,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 99.659 -12973 10923 -23896 -23896 5.8231 7.4221 -0.98962 7.8648e+05 2024-05-18 21:50:58,778 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.337917 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:51:03,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441600 88320 100.78 -12927 11046 -23973 -23973 5.8236 7.4203 -0.99038 7.8661e+05 2024-05-18 21:51:39,971 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.340381 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:51:45,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441700 88340 99.952 -12678 10955 -23633 -23633 5.8236 7.4192 -0.98983 7.8682e+05 2024-05-18 21:52:20,843 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.330929 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:52:26,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441800 88360 101.1 -12731 11081 -23811 -23811 5.8247 7.4204 -0.99017 7.8698e+05 2024-05-18 21:53:00,706 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.360399 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:53:06,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441900 88380 99.869 -12821 10946 -23766 -23766 5.8253 7.4205 -0.99169 7.8717e+05 2024-05-18 21:53:42,729 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.331290 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:53:48,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 101.51 -12502 11126 -23628 -23628 5.8266 7.4226 -0.99183 7.8737e+05 2024-05-18 21:54:23,159 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.332220 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:54:29,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 100.14 -12701 10976 -23677 -23677 5.8263 7.4253 -0.99087 7.8752e+05 2024-05-18 21:55:05,648 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.329268 Performance: 41.649 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:55:19,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442200 88440 100.17 -12889 10978 -23868 -23868 5.8256 7.4263 -0.99122 7.8765e+05 2024-05-18 21:55:54,375 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.340870 Performance: 41.647 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:56:01,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 98.381 -12863 10783 -23646 -23646 5.8252 7.4277 -0.99154 7.8787e+05 2024-05-18 21:56:38,885 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.334943 Performance: 41.647 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:56:46,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442400 88480 100.13 -12955 10974 -23930 -23930 5.827 7.4304 -0.99148 7.8803e+05 2024-05-18 21:57:21,418 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.331967 Performance: 41.647 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:57:28,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 98.66 -12885 10813 -23698 -23698 5.8279 7.4314 -0.9916 7.8821e+05 2024-05-18 21:58:02,768 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.329892 Performance: 41.647 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:58:09,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442600 88520 99.605 -13000 10917 -23917 -23917 5.8287 7.4331 -0.9914 7.884e+05 2024-05-18 21:58:44,718 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.353868 Performance: 41.646 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:58:54,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 101.98 -12664 11177 -23841 -23841 5.8301 7.4368 -0.99217 7.8857e+05 2024-05-18 21:59:30,972 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.330917 Performance: 41.645 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 21:59:41,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 101.29 -12685 11102 -23787 -23787 5.8314 7.4388 -0.99225 7.8876e+05 2024-05-18 22:00:16,216 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.330634 Performance: 41.645 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 22:00:23,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442900 88580 99.643 -12871 10921 -23792 -23792 5.8333 7.4411 -0.98971 7.8896e+05 2024-05-18 22:00:58,286 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.328534 Performance: 41.644 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 22:01:06,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 100.33 -12772 10996 -23768 -23768 5.8339 7.4416 -0.99111 7.8915e+05 2024-05-18 22:01:42,759 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.332640 Performance: 41.644 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 22:01:50,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443100 88620 98.532 -13079 10799 -23878 -23878 5.8341 7.4437 -0.99242 7.8934e+05 2024-05-18 22:02:25,914 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.336530 Performance: 41.643 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 22:02:37,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443200 88640 100.33 -12932 10996 -23928 -23928 5.8337 7.4457 -0.99354 7.895e+05 2024-05-18 22:03:11,340 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.329387 Performance: 41.642 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 22:03:38,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443300 88660 99.006 -12913 10851 -23764 -23764 5.8352 7.4471 -0.99471 7.8972e+05 2024-05-18 22:04:13,735 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.353253 Performance: 41.638 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 22:04:20,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443400 88680 99.051 -13021 10856 -23877 -23877 5.8367 7.4466 -0.9972 7.8991e+05 2024-05-18 22:04:55,138 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.349463 Performance: 41.638 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 22:05:01,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443500 88700 101.02 -12875 11072 -23946 -23946 5.8372 7.4478 -0.99928 7.9012e+05 2024-05-18 22:05:36,535 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.373758 Performance: 41.638 ns/day 0.576 hours/ns 2.410 steps/s 2024-05-18 22:05:53,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443600 88720 100.17 -12937 10978 -23915 -23915 5.8378 7.4503 -0.99855 7.9034e+05 2024-05-18 22:06:27,729 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.335776 Performance: 41.636 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:06:44,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443700 88740 98.61 -13064 10808 -23872 -23872 5.8374 7.4519 -0.99833 7.9052e+05 2024-05-18 22:07:19,805 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.361576 Performance: 41.633 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:07:26,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443800 88760 100.08 -13062 10969 -24031 -24031 5.8393 7.453 -0.99952 7.9073e+05 2024-05-18 22:08:01,126 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.348028 Performance: 41.633 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:08:07,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 99.026 -13025 10853 -23878 -23878 5.841 7.4564 -1.0008 7.9089e+05 2024-05-18 22:08:42,462 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.352439 Performance: 41.633 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:08:50,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 100.08 -13015 10969 -23984 -23984 5.8416 7.4574 -0.99966 7.9109e+05 2024-05-18 22:09:24,675 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.348547 Performance: 41.633 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:09:32,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444100 88820 101.22 -12813 11094 -23907 -23907 5.8432 7.4596 -1.0005 7.9127e+05 2024-05-18 22:10:07,828 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.351729 Performance: 41.633 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:10:13,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 100.21 -12733 10983 -23716 -23716 5.8444 7.4619 -1.0014 7.9142e+05 2024-05-18 22:10:50,715 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.383781 Performance: 41.632 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:10:55,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444300 88860 101.52 -12467 11127 -23594 -23594 5.8444 7.4638 -1.0018 7.916e+05 2024-05-18 22:11:31,804 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.364941 Performance: 41.632 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:11:40,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444400 88880 100.06 -13035 10966 -24002 -24002 5.8426 7.4665 -1.0006 7.9175e+05 2024-05-18 22:12:15,201 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.360859 Performance: 41.632 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:12:22,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 100.15 -12877 10976 -23853 -23853 5.8412 7.4692 -1.0007 7.9194e+05 2024-05-18 22:12:56,322 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.352514 Performance: 41.632 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:13:02,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444600 88920 100.24 -12764 10986 -23750 -23750 5.8418 7.4715 -1.001 7.9209e+05 2024-05-18 22:13:37,047 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.361837 Performance: 41.632 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:13:43,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444700 88940 99.33 -12678 10887 -23564 -23564 5.8429 7.4726 -1.0032 7.9232e+05 2024-05-18 22:14:17,601 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.361592 Performance: 41.633 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:14:26,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 99.926 -12728 10952 -23680 -23680 5.8426 7.4752 -1.0027 7.9247e+05 2024-05-18 22:15:02,933 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.374980 Performance: 41.632 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:15:10,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444900 88980 100.27 -12413 10989 -23402 -23402 5.8419 7.4783 -1.005 7.9265e+05 2024-05-18 22:15:45,122 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.343757 Performance: 41.632 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:15:49,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 98.722 -12926 10820 -23746 -23746 5.8447 7.4805 -1.0045 7.9282e+05 2024-05-18 22:16:25,914 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.366592 Performance: 41.632 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:16:35,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445100 89020 99.711 -12909 10928 -23837 -23837 5.8446 7.4816 -1.0025 7.9302e+05 2024-05-18 22:17:10,468 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.349263 Performance: 41.631 ns/day 0.576 hours/ns 2.409 steps/s 2024-05-18 22:17:21,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445200 89040 100.25 -12721 10987 -23709 -23709 5.8453 7.4823 -1.0026 7.932e+05 2024-05-18 22:17:55,985 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.329442 Performance: 41.630 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:18:03,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445300 89060 101.84 -12681 11161 -23842 -23842 5.8457 7.4833 -1.0031 7.9339e+05 2024-05-18 22:18:38,988 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.330133 Performance: 41.630 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:18:46,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445400 89080 99.764 -12587 10934 -23521 -23521 5.8448 7.4847 -1.0031 7.9364e+05 2024-05-18 22:19:22,782 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.332850 Performance: 41.629 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:19:41,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445500 89100 101.41 -12489 11115 -23604 -23604 5.8453 7.4878 -1.0014 7.9381e+05 2024-05-18 22:20:15,943 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.356401 Performance: 41.627 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:20:22,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445600 89120 99.895 -12725 10949 -23673 -23673 5.8457 7.4892 -1.0028 7.9396e+05 2024-05-18 22:20:59,679 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.380040 Performance: 41.626 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:21:07,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445700 89140 98.802 -12916 10829 -23744 -23744 5.8447 7.4911 -1.0035 7.9412e+05 2024-05-18 22:21:42,209 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.339944 Performance: 41.626 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:21:48,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445800 89160 100.5 -12538 11015 -23553 -23553 5.844 7.4925 -1.006 7.9431e+05 2024-05-18 22:22:23,208 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.346644 Performance: 41.626 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:22:29,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445900 89180 99.731 -12666 10931 -23597 -23597 5.8441 7.4951 -1.0072 7.9448e+05 2024-05-18 22:23:05,063 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.378487 Performance: 41.626 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:23:13,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 101.32 -12402 11104 -23507 -23507 5.8419 7.4986 -1.0074 7.9464e+05 2024-05-18 22:23:48,157 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.327351 Performance: 41.626 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:23:52,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 100.09 -12541 10970 -23511 -23511 5.8427 7.5001 -1.0077 7.9482e+05 2024-05-18 22:24:28,133 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.349274 Performance: 41.626 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:24:35,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446200 89240 99.729 -12640 10930 -23570 -23570 5.8425 7.5023 -1.0081 7.9496e+05 2024-05-18 22:25:12,872 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.361367 Performance: 41.625 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:25:19,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446300 89260 101.66 -12509 11142 -23652 -23652 5.8435 7.5056 -1.0095 7.9514e+05 2024-05-18 22:25:56,251 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.333768 Performance: 41.625 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:26:01,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446400 89280 99.42 -12774 10897 -23671 -23671 5.8453 7.5087 -1.0103 7.9529e+05 2024-05-18 22:26:37,389 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.329194 Performance: 41.625 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:26:44,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 98.914 -13022 10841 -23863 -23863 5.8451 7.5118 -1.0104 7.9547e+05 2024-05-18 22:27:21,231 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.337152 Performance: 41.624 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:27:28,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446600 89320 100.28 -12702 10990 -23692 -23692 5.8452 7.5148 -1.0108 7.9566e+05 2024-05-18 22:28:03,152 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.340622 Performance: 41.624 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:28:09,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 100.59 -12861 11025 -23886 -23886 5.8477 7.5163 -1.0106 7.9584e+05 2024-05-18 22:28:44,473 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.330403 Performance: 41.624 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:28:56,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446800 89360 100.23 -12721 10985 -23707 -23707 5.8484 7.5196 -1.0085 7.9601e+05 2024-05-18 22:29:31,547 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.358447 Performance: 41.623 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:29:36,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446900 89380 99.539 -12700 10910 -23610 -23610 5.8486 7.5217 -1.0071 7.9625e+05 2024-05-18 22:30:12,941 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.352306 Performance: 41.623 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:30:20,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 100.48 -12675 11013 -23688 -23688 5.8495 7.5257 -1.0064 7.9645e+05 2024-05-18 22:30:54,769 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.352468 Performance: 41.623 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:31:11,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447100 89420 99.029 -12961 10854 -23815 -23815 5.8484 7.5283 -1.0071 7.9661e+05 2024-05-18 22:31:46,754 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.352678 Performance: 41.621 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:31:52,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447200 89440 98.653 -12841 10812 -23653 -23653 5.8484 7.5326 -1.0049 7.9682e+05 2024-05-18 22:32:26,713 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.336589 Performance: 41.621 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:32:35,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447300 89460 100.14 -12837 10975 -23812 -23812 5.8498 7.5366 -1.0061 7.9698e+05 2024-05-18 22:33:10,027 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.356025 Performance: 41.621 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:33:15,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447400 89480 100.36 -12560 10999 -23559 -23559 5.8494 7.5393 -1.0052 7.9719e+05 2024-05-18 22:33:49,690 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.326847 Performance: 41.621 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:34:02,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 100.47 -12592 11012 -23604 -23604 5.8518 7.5434 -1.005 7.9739e+05 2024-05-18 22:34:36,434 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.328694 Performance: 41.620 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:34:45,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447600 89520 99.842 -12656 10943 -23599 -23599 5.8535 7.5476 -1.005 7.9757e+05 2024-05-18 22:35:20,037 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.328420 Performance: 41.619 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:35:31,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 99.088 -12894 10860 -23754 -23754 5.8534 7.5494 -1.0052 7.9769e+05 2024-05-18 22:36:05,917 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.344079 Performance: 41.618 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:36:11,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 98.29 -12846 10773 -23619 -23619 5.8539 7.551 -1.0043 7.9791e+05 2024-05-18 22:36:46,978 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.365132 Performance: 41.619 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:36:54,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447900 89580 101.15 -12631 11086 -23717 -23717 5.8546 7.553 -1.0049 7.9809e+05 2024-05-18 22:37:29,023 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.357678 Performance: 41.618 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:37:34,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448000 89600 100.23 -12604 10986 -23589 -23589 5.8565 7.5559 -1.0054 7.9827e+05 2024-05-18 22:38:09,393 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.342709 Performance: 41.619 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:38:16,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448100 89620 99.926 -12563 10952 -23515 -23515 5.8555 7.5574 -1.0045 7.9846e+05 2024-05-18 22:38:50,847 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.355123 Performance: 41.619 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:38:55,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448200 89640 99.907 -12622 10950 -23572 -23572 5.8563 7.5602 -1.0047 7.9862e+05 2024-05-18 22:39:30,759 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.331458 Performance: 41.619 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:39:37,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448300 89660 99.134 -12498 10865 -23364 -23364 5.8558 7.5631 -1.0055 7.9879e+05 2024-05-18 22:40:12,133 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.334670 Performance: 41.619 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:40:19,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448400 89680 101.46 -12203 11121 -23324 -23324 5.8564 7.5661 -1.0033 7.99e+05 2024-05-18 22:40:54,136 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.333519 Performance: 41.619 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:41:00,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 99.885 -12649 10947 -23596 -23596 5.8569 7.5681 -1.0028 7.9914e+05 2024-05-18 22:41:35,300 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.328683 Performance: 41.619 ns/day 0.577 hours/ns 2.409 steps/s 2024-05-18 22:41:42,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448600 89720 99.694 -12666 10927 -23592 -23592 5.8577 7.5719 -1.0026 7.9932e+05 2024-05-18 22:42:18,089 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.330440 Performance: 41.619 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:42:23,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 100.93 -12723 11062 -23784 -23784 5.8582 7.5751 -1.002 7.995e+05 2024-05-18 22:42:59,161 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.343999 Performance: 41.619 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:43:09,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 100.62 -12554 11028 -23582 -23582 5.8571 7.5768 -1.0034 7.997e+05 2024-05-18 22:43:43,898 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.347800 Performance: 41.618 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:43:50,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 99.818 -12580 10940 -23520 -23520 5.8559 7.5788 -1.0045 7.9988e+05 2024-05-18 22:44:25,126 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.333322 Performance: 41.618 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:44:45,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 99.001 -12441 10851 -23291 -23291 5.8543 7.5806 -1.0064 8.0014e+05 2024-05-18 22:45:20,650 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.351956 Performance: 41.615 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:45:29,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449100 89820 100.84 -12422 11053 -23475 -23475 5.8539 7.5838 -1.0067 8.0029e+05 2024-05-18 22:46:05,484 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.380863 Performance: 41.614 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:46:10,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449200 89840 102.27 -12409 11209 -23618 -23618 5.8532 7.5871 -1.0076 8.005e+05 2024-05-18 22:46:44,998 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.355104 Performance: 41.615 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:46:57,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449300 89860 99.703 -12476 10928 -23404 -23404 5.8532 7.5901 -1.0096 8.0069e+05 2024-05-18 22:47:33,797 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.357195 Performance: 41.613 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:47:40,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449400 89880 100.1 -12572 10971 -23543 -23543 5.8537 7.5908 -1.009 8.0086e+05 2024-05-18 22:48:15,439 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.350770 Performance: 41.613 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:48:33,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 98.457 -12895 10791 -23686 -23686 5.855 7.594 -1.0078 8.0109e+05 2024-05-18 22:49:07,351 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.365643 Performance: 41.611 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:49:16,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 99.714 -12782 10929 -23710 -23710 5.8569 7.5972 -1.0092 8.0128e+05 2024-05-18 22:49:50,423 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.353826 Performance: 41.610 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:50:00,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 100.68 -12781 11035 -23816 -23816 5.8558 7.5999 -1.0079 8.0136e+05 2024-05-18 22:50:35,678 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.346349 Performance: 41.610 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:50:43,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449800 89960 98.542 -13140 10800 -23940 -23940 5.8558 7.6057 -1.0083 8.0154e+05 2024-05-18 22:51:18,621 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.354394 Performance: 41.609 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:51:30,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449900 89980 99.77 -12861 10935 -23796 -23796 5.8548 7.6099 -1.0068 8.0176e+05 2024-05-18 22:52:04,947 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.353658 Performance: 41.608 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:52:16,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 99.83 -12852 10941 -23793 -23793 5.8551 7.6133 -1.0083 8.019e+05 2024-05-18 22:52:50,856 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.340682 Performance: 41.607 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:52:57,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 100.45 -13020 11009 -24029 -24029 5.8544 7.6194 -1.0091 8.0206e+05 2024-05-18 22:53:32,454 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.336311 Performance: 41.607 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:53:38,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 99.025 -13238 10853 -24091 -24091 5.8548 7.6228 -1.009 8.0224e+05 2024-05-18 22:54:14,830 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.361530 Performance: 41.607 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:54:27,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450300 90060 99.976 -13051 10958 -24009 -24009 5.8559 7.625 -1.0086 8.0241e+05 2024-05-18 22:55:01,633 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.354167 Performance: 41.606 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:55:10,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450400 90080 98.883 -13036 10838 -23873 -23873 5.8574 7.6274 -1.0092 8.0261e+05 2024-05-18 22:55:46,102 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.375350 Performance: 41.605 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:55:52,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450500 90100 100.43 -12882 11007 -23889 -23889 5.8574 7.6299 -1.0089 8.0278e+05 2024-05-18 22:56:28,069 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.380020 Performance: 41.605 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:56:35,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450600 90120 100.2 -12983 10982 -23966 -23966 5.8581 7.6327 -1.0098 8.0296e+05 2024-05-18 22:57:09,674 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.343766 Performance: 41.605 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:57:15,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450700 90140 101.52 -12778 11127 -23905 -23905 5.8602 7.6345 -1.0092 8.0316e+05 2024-05-18 22:57:50,840 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.348902 Performance: 41.605 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:57:56,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450800 90160 101.19 -12439 11091 -23531 -23531 5.86 7.637 -1.0103 8.0336e+05 2024-05-18 22:58:32,666 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.377717 Performance: 41.605 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:58:40,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450900 90180 99.813 -12695 10940 -23635 -23635 5.8605 7.639 -1.0115 8.0351e+05 2024-05-18 22:59:15,522 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.356023 Performance: 41.605 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 22:59:22,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451000 90200 100.72 -12956 11039 -23994 -23994 5.8621 7.6406 -1.01 8.0369e+05 2024-05-18 22:59:56,801 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.361236 Performance: 41.605 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:00:09,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451100 90220 100.73 -12602 11040 -23642 -23642 5.8616 7.6436 -1.0101 8.0386e+05 2024-05-18 23:00:47,626 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.349191 Performance: 41.603 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:00:55,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451200 90240 99.602 -12835 10916 -23752 -23752 5.863 7.645 -1.011 8.0402e+05 2024-05-18 23:01:30,240 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.381151 Performance: 41.603 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:01:36,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 100.05 -12984 10965 -23949 -23949 5.8641 7.6465 -1.0121 8.0416e+05 2024-05-18 23:02:11,051 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.352170 Performance: 41.603 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:02:18,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451400 90280 100.15 -12847 10977 -23823 -23823 5.8653 7.6473 -1.012 8.0437e+05 2024-05-18 23:02:52,427 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.348488 Performance: 41.603 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:03:00,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 100.34 -12854 10997 -23851 -23851 5.866 7.65 -1.0105 8.0454e+05 2024-05-18 23:03:35,260 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.344747 Performance: 41.603 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:03:44,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 99.018 -13020 10852 -23873 -23873 5.8665 7.6538 -1.0098 8.0475e+05 2024-05-18 23:04:19,090 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.361928 Performance: 41.602 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:04:24,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451700 90340 99.579 -12674 10914 -23588 -23588 5.8676 7.6576 -1.0093 8.0492e+05 2024-05-18 23:05:00,898 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.353696 Performance: 41.602 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:05:07,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 99.244 -12914 10877 -23791 -23791 5.8667 7.6602 -1.0107 8.0509e+05 2024-05-18 23:05:42,537 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.354980 Performance: 41.602 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:05:48,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451900 90380 98.561 -13184 10802 -23986 -23986 5.8673 7.6627 -1.0123 8.0526e+05 2024-05-18 23:06:25,098 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.377055 Performance: 41.602 ns/day 0.577 hours/ns 2.408 steps/s 2024-05-18 23:06:32,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 99.69 -12880 10926 -23806 -23806 5.8668 7.664 -1.0115 8.0549e+05 2024-05-18 23:07:07,482 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.354813 Performance: 41.602 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:07:22,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 99.698 -12792 10927 -23719 -23719 5.8666 7.6675 -1.0123 8.0567e+05 2024-05-18 23:07:56,311 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.344907 Performance: 41.600 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:08:13,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452200 90440 100.07 -12685 10968 -23653 -23653 5.8665 7.6692 -1.0117 8.0585e+05 2024-05-18 23:08:47,403 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.351891 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:08:53,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452300 90460 99.02 -13009 10853 -23861 -23861 5.8662 7.6712 -1.011 8.0605e+05 2024-05-18 23:09:27,753 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.342485 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:09:34,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452400 90480 97.989 -13198 10740 -23937 -23937 5.8674 7.6753 -1.0114 8.0617e+05 2024-05-18 23:10:10,314 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.377342 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:10:17,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 99.952 -12834 10955 -23789 -23789 5.8679 7.6801 -1.0114 8.0641e+05 2024-05-18 23:10:52,496 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.337673 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:10:59,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452600 90520 99.716 -13117 10929 -24046 -24046 5.8669 7.6837 -1.0096 8.0654e+05 2024-05-18 23:11:34,225 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.347833 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:11:41,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452700 90540 100.06 -13006 10967 -23973 -23973 5.8662 7.6883 -1.0087 8.0673e+05 2024-05-18 23:12:15,980 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.356980 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:12:22,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452800 90560 99.032 -13013 10854 -23867 -23867 5.8669 7.6909 -1.0089 8.0692e+05 2024-05-18 23:12:57,440 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.356643 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:13:03,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 100.49 -12776 11013 -23789 -23789 5.8678 7.6946 -1.0091 8.0709e+05 2024-05-18 23:13:38,605 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.340341 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:13:46,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 99.8 -12757 10938 -23696 -23696 5.8699 7.6981 -1.0095 8.0727e+05 2024-05-18 23:14:20,835 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.347602 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:14:26,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453100 90620 100.22 -12748 10984 -23732 -23732 5.8715 7.7 -1.0109 8.0743e+05 2024-05-18 23:15:01,740 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.368587 Performance: 41.598 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:15:11,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453200 90640 98.216 -13002 10765 -23767 -23767 5.8725 7.7026 -1.0097 8.0761e+05 2024-05-18 23:15:46,772 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.372482 Performance: 41.597 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:15:53,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453300 90660 99.74 -12815 10932 -23746 -23746 5.874 7.7057 -1.0101 8.0778e+05 2024-05-18 23:16:29,866 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.370732 Performance: 41.597 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:16:34,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453400 90680 99.702 -12944 10927 -23871 -23871 5.874 7.7089 -1.0124 8.0798e+05 2024-05-18 23:17:12,589 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.371590 Performance: 41.596 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:17:19,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 99.967 -13005 10956 -23961 -23961 5.8754 7.7126 -1.0133 8.0814e+05 2024-05-18 23:17:53,730 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.355405 Performance: 41.596 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:17:59,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 99.559 -13228 10912 -24140 -24140 5.8761 7.7151 -1.0137 8.083e+05 2024-05-18 23:18:36,168 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.376388 Performance: 41.596 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:18:44,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453700 90740 100.17 -12891 10979 -23870 -23870 5.8766 7.7192 -1.0127 8.0851e+05 2024-05-18 23:19:19,195 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.362907 Performance: 41.596 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:19:26,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 99.427 -13121 10897 -24019 -24019 5.8777 7.7215 -1.0123 8.0865e+05 2024-05-18 23:20:00,836 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.352288 Performance: 41.596 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:20:07,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453900 90780 98.928 -13288 10843 -24131 -24131 5.8796 7.7234 -1.013 8.0882e+05 2024-05-18 23:20:42,407 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.372311 Performance: 41.596 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:20:50,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454000 90800 101.41 -12912 11115 -24027 -24027 5.8799 7.7266 -1.0125 8.09e+05 2024-05-18 23:21:25,580 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.347707 Performance: 41.595 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:21:35,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454100 90820 99.357 -13016 10890 -23905 -23905 5.8809 7.7304 -1.0132 8.0923e+05 2024-05-18 23:22:09,448 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.348913 Performance: 41.595 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:22:17,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454200 90840 100.19 -12996 10981 -23977 -23977 5.8806 7.7343 -1.0123 8.0943e+05 2024-05-18 23:22:52,385 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.351098 Performance: 41.595 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:23:08,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454300 90860 98.359 -13076 10780 -23856 -23856 5.8798 7.7387 -1.0128 8.0958e+05 2024-05-18 23:23:43,737 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.354994 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:23:50,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 100.07 -12892 10968 -23860 -23860 5.8814 7.7414 -1.0133 8.0974e+05 2024-05-18 23:24:25,539 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.351300 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:24:31,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454500 90900 98.367 -13129 10781 -23910 -23910 5.8817 7.7444 -1.0142 8.0988e+05 2024-05-18 23:25:07,531 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.344621 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:25:13,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454600 90920 100.46 -12685 11011 -23696 -23696 5.8833 7.7474 -1.0142 8.1014e+05 2024-05-18 23:25:48,192 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.366344 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:25:54,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454700 90940 99.94 -12704 10954 -23658 -23658 5.8842 7.7494 -1.0135 8.1027e+05 2024-05-18 23:26:29,457 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.347305 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:26:35,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454800 90960 99.136 -12834 10865 -23700 -23700 5.886 7.7522 -1.0139 8.1041e+05 2024-05-18 23:27:10,416 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.346496 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:27:16,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454900 90980 101.54 -12669 11129 -23799 -23799 5.886 7.756 -1.0146 8.1064e+05 2024-05-18 23:27:51,479 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.339537 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:27:56,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 100.19 -12865 10981 -23846 -23846 5.8872 7.7585 -1.016 8.1077e+05 2024-05-18 23:28:32,157 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.348149 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:28:39,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455100 91020 100.12 -12834 10973 -23808 -23808 5.8876 7.7598 -1.0167 8.1095e+05 2024-05-18 23:29:14,924 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.338594 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:29:20,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455200 91040 100.44 -12837 11008 -23845 -23845 5.8876 7.7626 -1.0172 8.1116e+05 2024-05-18 23:29:55,426 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.356777 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:30:02,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 99.004 -13109 10851 -23959 -23959 5.8889 7.7661 -1.0166 8.1128e+05 2024-05-18 23:30:37,356 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.351177 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:30:45,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 100.65 -13006 11031 -24037 -24037 5.89 7.7697 -1.0179 8.1144e+05 2024-05-18 23:31:21,305 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.381125 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:31:26,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455500 91100 99.748 -12982 10933 -23915 -23915 5.8923 7.7727 -1.0194 8.1167e+05 2024-05-18 23:32:02,902 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.352916 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:32:11,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 100.36 -12811 11000 -23811 -23811 5.8938 7.7744 -1.021 8.1189e+05 2024-05-18 23:32:45,865 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.355545 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:32:51,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 100.65 -12750 11031 -23781 -23781 5.8957 7.7788 -1.0218 8.1204e+05 2024-05-18 23:33:26,226 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.350492 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:33:30,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455800 91160 100.65 -12921 11032 -23952 -23952 5.8966 7.7814 -1.024 8.1224e+05 2024-05-18 23:34:05,973 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.353538 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:34:13,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455900 91180 100.35 -12853 10998 -23851 -23851 5.8977 7.785 -1.0252 8.1242e+05 2024-05-18 23:34:48,502 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.329368 Performance: 41.593 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:34:55,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 100.25 -13019 10987 -24006 -24006 5.8997 7.7884 -1.0249 8.1255e+05 2024-05-18 23:35:32,861 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.337013 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:35:39,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456100 91220 98.846 -13237 10834 -24071 -24071 5.9005 7.7917 -1.0252 8.1272e+05 2024-05-18 23:36:15,120 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.332155 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:36:23,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456200 91240 100.08 -13036 10969 -24006 -24006 5.9013 7.7954 -1.0249 8.1293e+05 2024-05-18 23:36:57,486 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.331027 Performance: 41.592 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:37:03,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456300 91260 101.48 -13017 11122 -24139 -24139 5.9033 7.7978 -1.0217 8.1311e+05 2024-05-18 23:37:39,671 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.331330 Performance: 41.591 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:37:47,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 99.672 -13132 10924 -24056 -24056 5.9032 7.7966 -1.0224 8.1331e+05 2024-05-18 23:38:21,824 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.328700 Performance: 41.591 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:38:28,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 100.33 -12992 10996 -23989 -23989 5.9035 7.8008 -1.022 8.1355e+05 2024-05-18 23:39:02,827 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.329355 Performance: 41.591 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:39:11,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456600 91320 99.941 -13347 10954 -24300 -24300 5.9029 7.8045 -1.0224 8.1365e+05 2024-05-18 23:39:47,742 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.344154 Performance: 41.591 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:39:57,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456700 91340 101.3 -12972 11102 -24075 -24075 5.9026 7.8083 -1.0225 8.1388e+05 2024-05-18 23:40:32,004 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.358323 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:40:39,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456800 91360 99.418 -13192 10896 -24089 -24089 5.904 7.8104 -1.0237 8.1407e+05 2024-05-18 23:41:14,175 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.347873 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:41:23,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456900 91380 99.536 -13190 10909 -24099 -24099 5.9058 7.812 -1.0254 8.1427e+05 2024-05-18 23:41:57,778 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.352350 Performance: 41.589 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:42:03,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457000 91400 99.784 -13463 10936 -24399 -24399 5.9076 7.8148 -1.0262 8.144e+05 2024-05-18 23:42:39,206 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.354350 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:42:45,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457100 91420 100.83 -12991 11051 -24042 -24042 5.9092 7.8183 -1.0275 8.1461e+05 2024-05-18 23:43:20,304 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.349269 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:43:25,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457200 91440 99.571 -13132 10913 -24045 -24045 5.912 7.8201 -1.0297 8.148e+05 2024-05-18 23:44:00,317 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.343762 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:44:07,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457300 91460 99.222 -13092 10875 -23967 -23967 5.9129 7.8241 -1.0289 8.1493e+05 2024-05-18 23:44:42,462 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.341609 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:44:49,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457400 91480 101.6 -12816 11135 -23951 -23951 5.9154 7.8284 -1.0303 8.1511e+05 2024-05-18 23:45:24,603 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.352318 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:45:31,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457500 91500 99.171 -13010 10869 -23879 -23879 5.917 7.8317 -1.0322 8.1531e+05 2024-05-18 23:46:07,648 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.354118 Performance: 41.589 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:46:13,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457600 91520 100.06 -13075 10966 -24041 -24041 5.919 7.8355 -1.0343 8.1549e+05 2024-05-18 23:46:48,137 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.336218 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:46:52,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 101.14 -13030 11085 -24115 -24115 5.9207 7.8371 -1.0355 8.1568e+05 2024-05-18 23:47:29,145 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.331610 Performance: 41.590 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:47:36,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457800 91560 99.31 -12990 10884 -23875 -23875 5.9227 7.8391 -1.0361 8.1585e+05 2024-05-18 23:48:11,790 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.332411 Performance: 41.589 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:48:19,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457900 91580 99.858 -13179 10945 -24124 -24124 5.9246 7.8415 -1.0369 8.1601e+05 2024-05-18 23:48:54,277 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.338402 Performance: 41.589 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:49:02,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 100.01 -13126 10961 -24087 -24087 5.925 7.8441 -1.0387 8.1619e+05 2024-05-18 23:49:36,601 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.330537 Performance: 41.589 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:49:49,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 99.026 -13309 10853 -24162 -24162 5.9273 7.8473 -1.0386 8.1637e+05 2024-05-18 23:50:24,000 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.361850 Performance: 41.588 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:50:31,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458200 91640 100.16 -13209 10978 -24188 -24188 5.9298 7.8504 -1.0394 8.1653e+05 2024-05-18 23:51:06,040 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.352369 Performance: 41.588 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:51:14,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 102.21 -12966 11202 -24169 -24169 5.9297 7.8539 -1.0386 8.168e+05 2024-05-18 23:51:49,276 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.384382 Performance: 41.587 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:51:56,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458400 91680 101.75 -13027 11151 -24179 -24179 5.9298 7.8575 -1.0386 8.1694e+05 2024-05-18 23:52:30,768 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.350830 Performance: 41.587 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:52:39,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458500 91700 99.935 -13025 10953 -23978 -23978 5.9299 7.862 -1.0381 8.1711e+05 2024-05-18 23:53:13,578 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.355768 Performance: 41.587 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:53:27,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 100.63 -13047 11029 -24076 -24076 5.9295 7.8654 -1.0392 8.1728e+05 2024-05-18 23:54:01,808 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.344203 Performance: 41.586 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:54:10,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458700 91740 99.984 -13125 10958 -24084 -24084 5.931 7.8678 -1.0408 8.1745e+05 2024-05-18 23:54:46,223 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.372212 Performance: 41.585 ns/day 0.577 hours/ns 2.407 steps/s 2024-05-18 23:55:04,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458800 91760 99.974 -13156 10957 -24114 -24114 5.9331 7.8716 -1.0402 8.1763e+05 2024-05-18 23:55:38,987 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.344806 Performance: 41.583 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-18 23:55:50,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458900 91780 99.148 -12999 10867 -23866 -23866 5.9334 7.8747 -1.0414 8.1783e+05 2024-05-18 23:56:27,838 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.341405 Performance: 41.581 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-18 23:56:49,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 100.77 -13047 11044 -24092 -24092 5.9354 7.8778 -1.0411 8.1797e+05 2024-05-18 23:57:24,440 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.352446 Performance: 41.578 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-18 23:57:32,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 100.37 -13029 11001 -24030 -24030 5.9372 7.8827 -1.0406 8.1816e+05 2024-05-18 23:58:07,982 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.336583 Performance: 41.577 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-18 23:58:15,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459200 91840 100.04 -12930 10964 -23894 -23894 5.9396 7.8838 -1.039 8.1838e+05 2024-05-18 23:58:50,547 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.341331 Performance: 41.577 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-18 23:58:58,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459300 91860 99.807 -12917 10939 -23856 -23856 5.942 7.8868 -1.0394 8.186e+05 2024-05-18 23:59:34,045 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.355668 Performance: 41.577 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-18 23:59:39,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459400 91880 101.35 -12703 11109 -23812 -23812 5.9415 7.8871 -1.0384 8.188e+05 2024-05-19 00:00:14,620 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.349328 Performance: 41.577 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:00:21,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459500 91900 99.603 -12872 10917 -23788 -23788 5.9425 7.891 -1.0381 8.1897e+05 2024-05-19 00:00:55,581 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.333784 Performance: 41.577 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:01:11,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459600 91920 100.8 -12733 11048 -23781 -23781 5.942 7.8955 -1.0388 8.1915e+05 2024-05-19 00:01:45,111 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.363613 Performance: 41.575 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:01:53,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 99.842 -12731 10943 -23674 -23674 5.9436 7.9008 -1.0381 8.1934e+05 2024-05-19 00:02:28,289 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.354304 Performance: 41.575 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:02:38,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459800 91960 99.762 -12790 10934 -23724 -23724 5.9468 7.906 -1.0381 8.1951e+05 2024-05-19 00:03:13,424 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.377469 Performance: 41.574 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:03:20,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459900 91980 97.903 -13106 10730 -23836 -23836 5.9484 7.9094 -1.0388 8.1963e+05 2024-05-19 00:03:55,429 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.353321 Performance: 41.574 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:04:03,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 98.559 -12991 10802 -23793 -23793 5.9468 7.913 -1.0374 8.1985e+05 2024-05-19 00:04:37,972 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.372796 Performance: 41.574 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:04:46,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460100 92020 99.489 -12996 10904 -23900 -23900 5.9481 7.9181 -1.0382 8.2e+05 2024-05-19 00:05:21,015 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.352344 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:05:28,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 98.842 -12819 10833 -23652 -23652 5.9484 7.921 -1.0396 8.2018e+05 2024-05-19 00:06:02,840 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.357781 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:06:09,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 99.63 -12552 10920 -23471 -23471 5.95 7.9242 -1.039 8.204e+05 2024-05-19 00:06:45,473 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.373777 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:06:50,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460400 92080 100.43 -12621 11007 -23628 -23628 5.9512 7.9276 -1.0376 8.2057e+05 2024-05-19 00:07:26,426 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.344374 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:07:36,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460500 92100 100.69 -12577 11036 -23613 -23613 5.9514 7.9332 -1.0359 8.2076e+05 2024-05-19 00:08:10,846 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.361672 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:08:16,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460600 92120 100.75 -12587 11042 -23629 -23629 5.9528 7.9389 -1.0354 8.2095e+05 2024-05-19 00:08:51,276 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.361680 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:08:56,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460700 92140 100.54 -12480 11019 -23499 -23499 5.9541 7.9433 -1.0369 8.2112e+05 2024-05-19 00:09:32,202 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.361090 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:09:39,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460800 92160 100.15 -12561 10977 -23538 -23538 5.9553 7.9487 -1.036 8.2129e+05 2024-05-19 00:10:14,283 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.354045 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:10:21,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 100.95 -12650 11064 -23714 -23714 5.9565 7.9507 -1.0376 8.2146e+05 2024-05-19 00:10:57,036 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.376268 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:11:03,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 99.746 -12747 10932 -23679 -23679 5.9567 7.9536 -1.0369 8.2167e+05 2024-05-19 00:11:38,086 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.346709 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:11:46,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461100 92220 99.938 -12618 10953 -23571 -23571 5.958 7.9587 -1.0386 8.2188e+05 2024-05-19 00:12:20,917 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.358357 Performance: 41.573 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:12:35,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461200 92240 99.879 -12628 10947 -23575 -23575 5.9605 7.9646 -1.0383 8.2202e+05 2024-05-19 00:13:10,848 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.359964 Performance: 41.571 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:13:20,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 100.32 -12590 10995 -23585 -23585 5.9613 7.9704 -1.0388 8.2224e+05 2024-05-19 00:13:55,773 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.360414 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:14:01,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461400 92280 99.328 -12494 10887 -23381 -23381 5.9627 7.9743 -1.0405 8.2239e+05 2024-05-19 00:14:36,397 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.354259 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:14:41,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 100.45 -12544 11010 -23554 -23554 5.9656 7.9771 -1.0396 8.2255e+05 2024-05-19 00:15:16,110 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.360571 Performance: 41.571 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:15:22,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461600 92320 99.863 -12600 10945 -23545 -23545 5.9668 7.9792 -1.0405 8.2276e+05 2024-05-19 00:15:58,255 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.382300 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:16:03,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461700 92340 99.896 -12600 10949 -23549 -23549 5.9698 7.9828 -1.0382 8.2295e+05 2024-05-19 00:16:38,163 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.352649 Performance: 41.571 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:16:46,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461800 92360 100.72 -12546 11039 -23584 -23584 5.9721 7.9886 -1.0386 8.2311e+05 2024-05-19 00:17:21,421 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.353849 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:17:26,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461900 92380 100.73 -12629 11040 -23669 -23669 5.9746 7.9917 -1.0386 8.233e+05 2024-05-19 00:18:04,698 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.357858 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:18:10,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 99.986 -12759 10959 -23718 -23718 5.9769 7.9959 -1.0407 8.2346e+05 2024-05-19 00:18:44,659 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.351451 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:18:51,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462100 92420 99.94 -12793 10954 -23747 -23747 5.9795 7.998 -1.0409 8.2365e+05 2024-05-19 00:19:25,929 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.357313 Performance: 41.571 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:19:37,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 99.172 -12792 10869 -23661 -23661 5.9809 8.0032 -1.0426 8.2384e+05 2024-05-19 00:20:11,397 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.347831 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:20:17,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 99.418 -12827 10896 -23723 -23723 5.9827 8.0082 -1.0444 8.24e+05 2024-05-19 00:20:53,582 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.355572 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:20:59,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462400 92480 98.874 -12714 10837 -23550 -23550 5.9835 8.0125 -1.0442 8.2419e+05 2024-05-19 00:21:34,403 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.356809 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:21:40,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462500 92500 99.655 -12730 10922 -23652 -23652 5.986 8.0144 -1.0446 8.2436e+05 2024-05-19 00:22:14,820 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.350712 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:22:19,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 100.66 -12724 11033 -23757 -23757 5.988 8.0181 -1.0447 8.2454e+05 2024-05-19 00:22:55,771 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.351406 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:23:01,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 100.32 -12608 10996 -23604 -23604 5.9887 8.0184 -1.0455 8.2469e+05 2024-05-19 00:23:36,580 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.353276 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:23:44,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 99.855 -12866 10944 -23810 -23810 5.989 8.0201 -1.0479 8.2486e+05 2024-05-19 00:24:19,611 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.351214 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:24:25,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462900 92580 100.99 -12821 11069 -23890 -23890 5.9898 8.0239 -1.0504 8.2504e+05 2024-05-19 00:24:59,728 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.354194 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:25:09,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 99.634 -12845 10920 -23765 -23765 5.9931 8.0271 -1.0514 8.2522e+05 2024-05-19 00:25:43,882 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.339620 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:25:50,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463100 92620 100.44 -12697 11008 -23706 -23706 5.9946 8.0311 -1.0533 8.2541e+05 2024-05-19 00:26:24,677 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.354954 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:26:32,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463200 92640 100.77 -12794 11044 -23839 -23839 5.9955 8.0338 -1.0543 8.2557e+05 2024-05-19 00:27:07,493 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.348215 Performance: 41.570 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:27:15,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463300 92660 100.74 -12868 11041 -23909 -23909 5.9994 8.0397 -1.0544 8.2572e+05 2024-05-19 00:27:50,012 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.356622 Performance: 41.569 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:27:59,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463400 92680 100.55 -12757 11021 -23778 -23778 6.0004 8.0424 -1.0542 8.2591e+05 2024-05-19 00:28:33,124 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.332293 Performance: 41.569 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:28:45,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 98.99 -13095 10849 -23945 -23945 6.0021 8.0466 -1.0558 8.2611e+05 2024-05-19 00:29:19,946 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.377037 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:29:26,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463600 92720 100.96 -13003 11065 -24068 -24068 6.0016 8.0499 -1.0574 8.2631e+05 2024-05-19 00:30:01,798 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.353320 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:30:10,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463700 92740 99.705 -13024 10928 -23952 -23952 6.001 8.053 -1.0575 8.265e+05 2024-05-19 00:30:44,720 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.348462 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:30:54,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463800 92760 99.29 -13008 10882 -23890 -23890 6.0011 8.0573 -1.0594 8.2668e+05 2024-05-19 00:31:28,387 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.350623 Performance: 41.567 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:31:34,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 101.25 -13082 11097 -24179 -24179 6.0012 8.0628 -1.06 8.2684e+05 2024-05-19 00:32:09,626 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.343332 Performance: 41.567 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:32:19,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 99.46 -12947 10901 -23848 -23848 6.003 8.0682 -1.0587 8.2706e+05 2024-05-19 00:32:54,035 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.351475 Performance: 41.567 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:33:04,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464100 92820 99.502 -12869 10905 -23775 -23775 6.0032 8.0712 -1.0574 8.2722e+05 2024-05-19 00:33:38,808 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.351302 Performance: 41.566 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:33:44,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464200 92840 100.95 -12656 11065 -23721 -23721 6.003 8.0745 -1.0592 8.274e+05 2024-05-19 00:34:18,450 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.338727 Performance: 41.566 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:34:23,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464300 92860 99.945 -12935 10954 -23890 -23890 6.0037 8.0799 -1.0593 8.2758e+05 2024-05-19 00:34:59,405 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.376488 Performance: 41.566 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:35:05,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464400 92880 100.17 -13143 10979 -24122 -24122 6.0039 8.0841 -1.0608 8.277e+05 2024-05-19 00:35:39,832 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.359102 Performance: 41.567 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:35:46,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 99.498 -13260 10905 -24165 -24165 6.004 8.0867 -1.0622 8.2791e+05 2024-05-19 00:36:22,223 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.348903 Performance: 41.566 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:36:28,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464600 92920 99.565 -13134 10912 -24047 -24047 6.0048 8.0917 -1.0619 8.281e+05 2024-05-19 00:37:02,753 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.348539 Performance: 41.567 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:37:07,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464700 92940 99.272 -12970 10880 -23850 -23850 6.0039 8.0972 -1.0621 8.2827e+05 2024-05-19 00:37:43,729 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.372833 Performance: 41.567 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:37:49,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464800 92960 100.95 -13160 11064 -24224 -24224 6.0028 8.0992 -1.0609 8.2845e+05 2024-05-19 00:38:24,492 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.362182 Performance: 41.567 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:38:31,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464900 92980 98.104 -13384 10752 -24136 -24136 6.0045 8.1034 -1.0623 8.286e+05 2024-05-19 00:39:06,768 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.348823 Performance: 41.567 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:39:11,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 100.76 -12979 11043 -24022 -24022 6.0059 8.1078 -1.0623 8.2879e+05 2024-05-19 00:39:46,070 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.354451 Performance: 41.567 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:39:51,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465100 93020 100.21 -12970 10983 -23953 -23953 6.0059 8.1115 -1.0638 8.2898e+05 2024-05-19 00:40:27,212 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.348947 Performance: 41.567 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:40:32,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465200 93040 100.39 -13219 11003 -24222 -24222 6.0066 8.1134 -1.0655 8.2912e+05 2024-05-19 00:41:07,612 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.360889 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:41:13,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465300 93060 100.28 -13168 10991 -24159 -24159 6.0099 8.1167 -1.0667 8.2933e+05 2024-05-19 00:41:48,802 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.351546 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:41:54,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465400 93080 100.04 -13423 10964 -24387 -24387 6.0123 8.1207 -1.067 8.2947e+05 2024-05-19 00:42:29,579 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.341052 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:42:36,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465500 93100 100.94 -13254 11063 -24317 -24317 6.0157 8.1248 -1.0678 8.2966e+05 2024-05-19 00:43:10,694 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.337305 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:43:17,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465600 93120 99.29 -13503 10882 -24385 -24385 6.0174 8.1274 -1.0696 8.2986e+05 2024-05-19 00:43:52,402 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.357786 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:43:57,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465700 93140 99.66 -13336 10923 -24259 -24259 6.0184 8.13 -1.0708 8.3008e+05 2024-05-19 00:44:32,451 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.338055 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:44:39,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465800 93160 100.68 -13249 11035 -24284 -24284 6.0201 8.1344 -1.0711 8.3029e+05 2024-05-19 00:45:13,985 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.347190 Performance: 41.568 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:45:24,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465900 93180 100.09 -13097 10969 -24066 -24066 6.0208 8.1382 -1.0718 8.3045e+05 2024-05-19 00:46:00,342 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.355106 Performance: 41.567 ns/day 0.577 hours/ns 2.406 steps/s 2024-05-19 00:46:18,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 98.714 -13237 10819 -24056 -24056 6.0228 8.142 -1.0719 8.3069e+05 2024-05-19 00:46:53,274 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.357896 Performance: 41.565 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:47:00,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466100 93220 98.358 -13292 10780 -24072 -24072 6.0229 8.1453 -1.073 8.3086e+05 2024-05-19 00:47:35,183 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.356706 Performance: 41.565 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:47:41,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466200 93240 99.71 -12991 10928 -23919 -23919 6.0235 8.1488 -1.0744 8.3103e+05 2024-05-19 00:48:16,286 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.382770 Performance: 41.565 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:48:28,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 99.603 -13197 10917 -24114 -24114 6.0227 8.1518 -1.0755 8.3118e+05 2024-05-19 00:49:02,326 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.337064 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:49:08,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466400 93280 101.02 -13056 11072 -24128 -24128 6.0223 8.1548 -1.0759 8.3141e+05 2024-05-19 00:49:43,832 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.365333 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:49:55,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 98.989 -13211 10849 -24060 -24060 6.0213 8.1578 -1.0767 8.3162e+05 2024-05-19 00:50:29,007 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.347145 Performance: 41.563 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:50:34,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466600 93320 100.26 -13075 10988 -24063 -24063 6.0212 8.1594 -1.0759 8.3181e+05 2024-05-19 00:51:09,283 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.354331 Performance: 41.563 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:51:15,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466700 93340 99.501 -13090 10905 -23996 -23996 6.0232 8.1633 -1.0772 8.32e+05 2024-05-19 00:51:50,754 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.358396 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:51:56,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466800 93360 100.83 -13076 11051 -24126 -24126 6.0229 8.1678 -1.079 8.3215e+05 2024-05-19 00:52:31,420 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.344793 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:52:37,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466900 93380 99.907 -13053 10950 -24003 -24003 6.0239 8.1721 -1.0793 8.3237e+05 2024-05-19 00:53:14,151 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.343600 Performance: 41.563 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:53:20,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467000 93400 101.4 -12817 11113 -23930 -23930 6.0238 8.1751 -1.0798 8.3253e+05 2024-05-19 00:53:55,172 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.336045 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:54:00,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 98.852 -13097 10834 -23932 -23932 6.0239 8.178 -1.0823 8.3272e+05 2024-05-19 00:54:35,229 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.345240 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:54:40,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467200 93440 99.79 -12986 10937 -23923 -23923 6.0249 8.1803 -1.0833 8.3292e+05 2024-05-19 00:55:17,890 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.343311 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:55:23,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467300 93460 100.82 -12997 11050 -24047 -24047 6.025 8.1827 -1.0845 8.3308e+05 2024-05-19 00:55:59,391 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.373382 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:56:05,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467400 93480 101.79 -12854 11157 -24010 -24010 6.0263 8.1859 -1.085 8.3329e+05 2024-05-19 00:56:40,798 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.374941 Performance: 41.564 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:56:46,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 100.24 -13065 10986 -24051 -24051 6.0259 8.1875 -1.0868 8.3348e+05 2024-05-19 00:57:23,654 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.359466 Performance: 41.563 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:57:33,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467600 93520 100.92 -12878 11061 -23939 -23939 6.0266 8.1904 -1.0871 8.3362e+05 2024-05-19 00:58:08,243 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.355367 Performance: 41.563 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:58:16,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 98.874 -13165 10837 -24001 -24001 6.0276 8.1946 -1.088 8.3383e+05 2024-05-19 00:58:50,245 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.348817 Performance: 41.563 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:58:55,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 99.889 -13108 10948 -24056 -24056 6.0275 8.1994 -1.089 8.3397e+05 2024-05-19 00:59:29,885 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.343726 Performance: 41.563 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 00:59:36,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467900 93580 99.643 -13089 10921 -24010 -24010 6.0261 8.201 -1.0904 8.3416e+05 2024-05-19 01:00:10,922 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.349386 Performance: 41.563 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:00:27,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 101.22 -12802 11094 -23896 -23896 6.0285 8.2035 -1.0911 8.3432e+05 2024-05-19 01:01:01,765 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.335872 Performance: 41.561 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:01:07,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468100 93620 99.373 -13122 10891 -24014 -24014 6.0302 8.2081 -1.0913 8.3448e+05 2024-05-19 01:01:42,952 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.351110 Performance: 41.561 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:01:55,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468200 93640 101.35 -12916 11108 -24024 -24024 6.0307 8.2141 -1.0915 8.3469e+05 2024-05-19 01:02:29,189 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.338067 Performance: 41.560 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:02:34,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468300 93660 101.37 -13029 11111 -24140 -24140 6.0329 8.2178 -1.094 8.3486e+05 2024-05-19 01:03:09,898 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.352679 Performance: 41.561 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:03:15,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468400 93680 99.597 -13089 10916 -24005 -24005 6.0329 8.2197 -1.0939 8.3505e+05 2024-05-19 01:03:50,486 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.348196 Performance: 41.561 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:04:02,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468500 93700 101.25 -12724 11097 -23820 -23820 6.0351 8.2237 -1.0944 8.3522e+05 2024-05-19 01:04:37,080 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.357917 Performance: 41.560 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:04:43,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468600 93720 99.832 -12990 10942 -23932 -23932 6.0366 8.2265 -1.0965 8.3541e+05 2024-05-19 01:05:17,987 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.356824 Performance: 41.560 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:05:28,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 99.96 -12804 10956 -23760 -23760 6.0378 8.2294 -1.0985 8.3563e+05 2024-05-19 01:06:02,893 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.350442 Performance: 41.559 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:06:09,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468800 93760 102.15 -12747 11195 -23942 -23942 6.0398 8.2339 -1.1007 8.358e+05 2024-05-19 01:06:45,319 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.345212 Performance: 41.559 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:06:50,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468900 93780 101.06 -12766 11076 -23842 -23842 6.041 8.2389 -1.1009 8.3601e+05 2024-05-19 01:07:25,562 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.359192 Performance: 41.559 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:07:34,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469000 93800 100.08 -13198 10969 -24168 -24168 6.0419 8.243 -1.101 8.3618e+05 2024-05-19 01:08:08,675 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.357041 Performance: 41.559 ns/day 0.577 hours/ns 2.405 steps/s 2024-05-19 01:08:20,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469100 93820 100.96 -12967 11065 -24032 -24032 6.0416 8.2465 -1.1014 8.3638e+05 2024-05-19 01:08:55,435 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.352320 Performance: 41.558 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:09:03,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469200 93840 99.55 -13137 10911 -24047 -24047 6.0417 8.2492 -1.1016 8.3656e+05 2024-05-19 01:09:38,328 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.360846 Performance: 41.558 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:09:46,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469300 93860 99.201 -13091 10873 -23963 -23963 6.0394 8.2537 -1.1035 8.3674e+05 2024-05-19 01:10:20,509 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.344804 Performance: 41.557 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:10:25,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469400 93880 101.15 -12961 11086 -24047 -24047 6.0396 8.2576 -1.1036 8.3689e+05 2024-05-19 01:11:02,438 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.352099 Performance: 41.557 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:11:09,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 102.27 -12837 11209 -24046 -24046 6.0386 8.2602 -1.1049 8.3709e+05 2024-05-19 01:11:44,578 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.379404 Performance: 41.557 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:11:50,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469600 93920 100.6 -13122 11026 -24148 -24148 6.0401 8.2631 -1.1056 8.3729e+05 2024-05-19 01:12:25,121 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.358704 Performance: 41.557 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:12:30,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469700 93940 99.673 -13104 10924 -24028 -24028 6.0422 8.2675 -1.1064 8.3746e+05 2024-05-19 01:13:05,987 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.363618 Performance: 41.558 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:13:15,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 101.03 -12993 11073 -24067 -24067 6.0443 8.2719 -1.1076 8.3765e+05 2024-05-19 01:13:51,696 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.377910 Performance: 41.557 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:13:58,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 102.03 -12962 11182 -24144 -24144 6.0451 8.2756 -1.1078 8.3779e+05 2024-05-19 01:14:33,178 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.358947 Performance: 41.557 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:14:42,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470000 94000 99.679 -13194 10925 -24119 -24119 6.0472 8.2794 -1.1093 8.3798e+05 2024-05-19 01:15:17,580 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.340681 Performance: 41.556 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:15:24,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470100 94020 100.13 -12936 10974 -23910 -23910 6.0481 8.2816 -1.1097 8.3816e+05 2024-05-19 01:15:59,621 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.352682 Performance: 41.556 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:16:05,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470200 94040 99.52 -13150 10908 -24058 -24058 6.0481 8.2858 -1.1114 8.3831e+05 2024-05-19 01:16:40,280 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.361325 Performance: 41.556 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:16:47,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470300 94060 100.31 -13141 10995 -24136 -24136 6.0504 8.2895 -1.1115 8.385e+05 2024-05-19 01:17:21,368 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.352219 Performance: 41.556 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:17:28,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 99.147 -13344 10867 -24211 -24211 6.0505 8.2925 -1.1145 8.3867e+05 2024-05-19 01:18:02,984 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.341479 Performance: 41.556 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:18:13,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 100.2 -13154 10982 -24136 -24136 6.0524 8.2966 -1.1159 8.3883e+05 2024-05-19 01:18:48,804 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.352751 Performance: 41.555 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:19:10,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470600 94120 100.59 -13125 11025 -24150 -24150 6.0543 8.3002 -1.1173 8.39e+05 2024-05-19 01:19:44,498 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.363729 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:19:52,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470700 94140 100.62 -13294 11028 -24322 -24322 6.0544 8.3044 -1.1174 8.3913e+05 2024-05-19 01:20:27,264 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.353488 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:20:34,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470800 94160 98.84 -13377 10833 -24210 -24210 6.0558 8.3072 -1.1196 8.393e+05 2024-05-19 01:21:09,262 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.349325 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:21:14,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470900 94180 99.707 -12971 10928 -23899 -23899 6.0563 8.3107 -1.1215 8.3957e+05 2024-05-19 01:21:50,168 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.352949 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:21:57,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471000 94200 99.259 -13175 10879 -24054 -24054 6.055 8.3128 -1.1237 8.3971e+05 2024-05-19 01:22:32,059 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.363406 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:22:38,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471100 94220 101.5 -12877 11124 -24002 -24002 6.0555 8.3157 -1.1224 8.3985e+05 2024-05-19 01:23:13,702 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.338163 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:23:19,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471200 94240 100.16 -12979 10978 -23957 -23957 6.056 8.3203 -1.1248 8.4001e+05 2024-05-19 01:23:54,919 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.354065 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:24:02,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471300 94260 98.736 -13258 10822 -24080 -24080 6.0587 8.3229 -1.1254 8.4021e+05 2024-05-19 01:24:37,639 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.369648 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:24:43,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471400 94280 101.34 -12902 11107 -24009 -24009 6.0606 8.3259 -1.1266 8.404e+05 2024-05-19 01:25:18,114 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.358126 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:25:23,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471500 94300 100.45 -12902 11009 -23912 -23912 6.0629 8.3282 -1.1267 8.4061e+05 2024-05-19 01:26:00,536 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.360108 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:26:07,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 99.977 -12955 10958 -23913 -23913 6.0634 8.3312 -1.1278 8.4079e+05 2024-05-19 01:26:41,808 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.355242 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:26:47,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471700 94340 100.22 -13051 10984 -24035 -24035 6.0634 8.3339 -1.1286 8.4093e+05 2024-05-19 01:27:22,461 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.341211 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:27:28,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471800 94360 99.936 -13008 10953 -23961 -23961 6.0648 8.3357 -1.1316 8.4111e+05 2024-05-19 01:28:02,550 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.357928 Performance: 41.553 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:28:10,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471900 94380 100.93 -12829 11062 -23891 -23891 6.0678 8.3391 -1.1345 8.413e+05 2024-05-19 01:28:45,463 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.364904 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:28:51,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472000 94400 100.22 -12943 10984 -23927 -23927 6.0697 8.3428 -1.1361 8.4143e+05 2024-05-19 01:29:26,216 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.347171 Performance: 41.553 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:29:32,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472100 94420 101 -12970 11069 -24039 -24039 6.07 8.3451 -1.1367 8.4162e+05 2024-05-19 01:30:07,565 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.349654 Performance: 41.553 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:30:13,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472200 94440 101.59 -12765 11134 -23900 -23900 6.0723 8.3478 -1.1366 8.418e+05 2024-05-19 01:30:48,595 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.343347 Performance: 41.553 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:30:53,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472300 94460 100.53 -13039 11018 -24058 -24058 6.0736 8.3501 -1.1364 8.4195e+05 2024-05-19 01:31:28,839 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.349991 Performance: 41.553 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:31:35,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472400 94480 99.145 -13155 10866 -24021 -24021 6.0741 8.3523 -1.1387 8.4212e+05 2024-05-19 01:32:09,627 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.327178 Performance: 41.553 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:32:22,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 100.88 -13049 11057 -24106 -24106 6.0758 8.3552 -1.1407 8.4227e+05 2024-05-19 01:32:56,901 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.347355 Performance: 41.552 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:33:07,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 100.32 -12996 10995 -23990 -23990 6.0776 8.3599 -1.1416 8.4248e+05 2024-05-19 01:33:43,064 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.350714 Performance: 41.551 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:33:55,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472700 94540 99.77 -13090 10935 -24025 -24025 6.0753 8.3624 -1.1417 8.4264e+05 2024-05-19 01:34:31,325 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.356118 Performance: 41.550 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:34:37,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472800 94560 100.6 -12775 11025 -23800 -23800 6.0775 8.3642 -1.1406 8.4281e+05 2024-05-19 01:35:12,520 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.343124 Performance: 41.550 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:35:17,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 100.6 -12825 11025 -23850 -23850 6.0807 8.3695 -1.1405 8.4299e+05 2024-05-19 01:35:54,627 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.354127 Performance: 41.550 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:36:00,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473000 94600 99.793 -12874 10937 -23812 -23812 6.084 8.3722 -1.142 8.432e+05 2024-05-19 01:36:34,867 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.366746 Performance: 41.550 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:36:45,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473100 94620 100.18 -12732 10980 -23711 -23711 6.0863 8.3753 -1.1428 8.4341e+05 2024-05-19 01:37:20,511 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.346762 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:37:26,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473200 94640 101.47 -12604 11121 -23725 -23725 6.0883 8.3781 -1.1433 8.4358e+05 2024-05-19 01:38:01,346 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.360608 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:38:08,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473300 94660 99.24 -12753 10877 -23630 -23630 6.0912 8.3823 -1.1439 8.4381e+05 2024-05-19 01:38:43,198 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.344176 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:38:49,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473400 94680 100.22 -12794 10984 -23778 -23778 6.0956 8.3864 -1.1455 8.4395e+05 2024-05-19 01:39:24,087 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.349558 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:39:29,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473500 94700 99.73 -12646 10931 -23577 -23577 6.0949 8.3885 -1.1484 8.4416e+05 2024-05-19 01:40:03,940 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.355326 Performance: 41.550 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:40:09,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 99.922 -12849 10952 -23801 -23801 6.0961 8.3919 -1.1504 8.443e+05 2024-05-19 01:40:43,779 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.358221 Performance: 41.550 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:40:55,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473700 94740 100.13 -12895 10975 -23870 -23870 6.0965 8.3944 -1.1495 8.4449e+05 2024-05-19 01:41:29,822 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.343669 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:41:35,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473800 94760 100.11 -13027 10972 -23999 -23999 6.0976 8.3978 -1.1489 8.4464e+05 2024-05-19 01:42:10,642 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.340019 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:42:16,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473900 94780 99.29 -12959 10882 -23842 -23842 6.1014 8.4023 -1.1487 8.4482e+05 2024-05-19 01:42:51,537 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.389657 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:42:56,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 100.4 -12814 11004 -23818 -23818 6.1003 8.4061 -1.1478 8.4499e+05 2024-05-19 01:43:32,439 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.354942 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:43:38,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474100 94820 99.221 -13157 10875 -24032 -24032 6.1025 8.4095 -1.149 8.4513e+05 2024-05-19 01:44:14,203 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.361601 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:44:19,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474200 94840 100.34 -12774 10998 -23772 -23772 6.1042 8.4126 -1.1499 8.4537e+05 2024-05-19 01:44:54,051 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.339228 Performance: 41.550 ns/day 0.578 hours/ns 2.405 steps/s 2024-05-19 01:45:01,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474300 94860 100.31 -13054 10994 -24048 -24048 6.1045 8.415 -1.151 8.4559e+05 2024-05-19 01:45:37,636 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.354687 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:45:43,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 99.907 -12988 10950 -23937 -23937 6.1062 8.4188 -1.1526 8.4575e+05 2024-05-19 01:46:18,272 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.338563 Performance: 41.550 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:46:26,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 102.08 -12670 11188 -23858 -23858 6.107 8.4227 -1.1516 8.4593e+05 2024-05-19 01:47:02,845 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.353648 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:47:08,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474600 94920 100.67 -12778 11033 -23811 -23811 6.1075 8.425 -1.1521 8.4612e+05 2024-05-19 01:47:43,928 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.350419 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:47:48,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474700 94940 99.175 -13110 10870 -23980 -23980 6.1093 8.4287 -1.1537 8.4626e+05 2024-05-19 01:48:24,676 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.340568 Performance: 41.549 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:49:05,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474800 94960 99.62 -13002 10919 -23921 -23921 6.1111 8.4307 -1.1533 8.4641e+05 2024-05-19 01:49:41,341 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.351221 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:49:47,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474900 94980 99.596 -12968 10916 -23884 -23884 6.1143 8.4351 -1.1557 8.4661e+05 2024-05-19 01:50:22,706 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.372188 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:50:27,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 100.69 -12682 11035 -23717 -23717 6.1167 8.4387 -1.1564 8.4673e+05 2024-05-19 01:51:04,407 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.352593 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:51:13,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475100 95020 100.04 -12833 10965 -23798 -23798 6.1186 8.4438 -1.1562 8.469e+05 2024-05-19 01:51:48,146 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.337606 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:51:57,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 100.34 -12908 10997 -23905 -23905 6.1213 8.4474 -1.1572 8.4709e+05 2024-05-19 01:52:32,670 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.351721 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:52:37,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475300 95060 100.07 -12848 10968 -23816 -23816 6.1246 8.4513 -1.1574 8.4727e+05 2024-05-19 01:53:14,047 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.352100 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:53:20,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475400 95080 100.15 -12795 10976 -23771 -23771 6.126 8.4556 -1.1585 8.4748e+05 2024-05-19 01:53:55,452 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.353583 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:54:00,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475500 95100 100.32 -12649 10995 -23644 -23644 6.1265 8.4575 -1.1602 8.476e+05 2024-05-19 01:54:36,570 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.342926 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:54:41,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475600 95120 100.72 -12524 11039 -23563 -23563 6.1281 8.461 -1.1614 8.4774e+05 2024-05-19 01:55:16,196 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.348201 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:55:22,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475700 95140 99.048 -12743 10856 -23599 -23599 6.1284 8.4651 -1.1618 8.4795e+05 2024-05-19 01:55:58,567 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.353702 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:56:04,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475800 95160 99.699 -12490 10927 -23417 -23417 6.1312 8.4687 -1.1634 8.4813e+05 2024-05-19 01:56:39,444 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.347398 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:56:45,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475900 95180 99.154 -12878 10867 -23746 -23746 6.1334 8.4722 -1.165 8.483e+05 2024-05-19 01:57:21,054 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.343675 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:57:27,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476000 95200 99.316 -13040 10885 -23925 -23925 6.1368 8.4762 -1.167 8.4846e+05 2024-05-19 01:58:01,899 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.355289 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:58:08,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 100.01 -12812 10961 -23773 -23773 6.1386 8.4788 -1.1698 8.4865e+05 2024-05-19 01:58:43,069 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.354672 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:58:49,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476200 95240 100.15 -12816 10976 -23793 -23793 6.143 8.4796 -1.1711 8.4884e+05 2024-05-19 01:59:24,032 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.355430 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 01:59:30,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476300 95260 99.533 -13168 10909 -24077 -24077 6.1431 8.4831 -1.1722 8.4898e+05 2024-05-19 02:00:04,699 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.350925 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:00:11,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476400 95280 99.555 -13133 10911 -24044 -24044 6.1431 8.4864 -1.1719 8.4916e+05 2024-05-19 02:00:46,750 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.357923 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:00:54,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476500 95300 100.33 -13017 10996 -24013 -24013 6.1445 8.4891 -1.1712 8.494e+05 2024-05-19 02:01:29,102 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.349517 Performance: 41.542 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:01:42,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476600 95320 99.504 -13198 10906 -24104 -24104 6.1472 8.4928 -1.1715 8.4957e+05 2024-05-19 02:02:16,461 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.353008 Performance: 41.540 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:02:22,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476700 95340 99.875 -13172 10946 -24118 -24118 6.1472 8.4962 -1.1724 8.4977e+05 2024-05-19 02:02:57,416 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.349003 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:03:03,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476800 95360 99.177 -13453 10870 -24323 -24323 6.1498 8.4991 -1.1722 8.4991e+05 2024-05-19 02:03:38,594 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.346234 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:03:45,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476900 95380 99.741 -13129 10932 -24060 -24060 6.1504 8.5021 -1.1733 8.5018e+05 2024-05-19 02:04:19,165 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.354711 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:04:28,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 99.811 -13337 10939 -24276 -24276 6.1521 8.5041 -1.1751 8.5029e+05 2024-05-19 02:05:03,084 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.351897 Performance: 41.540 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:05:08,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477100 95420 100.39 -13157 11003 -24160 -24160 6.1528 8.508 -1.1752 8.5049e+05 2024-05-19 02:05:42,738 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.358285 Performance: 41.541 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:05:57,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477200 95440 99.49 -13217 10904 -24121 -24121 6.1541 8.5098 -1.1743 8.5061e+05 2024-05-19 02:06:32,117 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.340403 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:06:42,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 99.173 -13375 10869 -24245 -24245 6.1566 8.5133 -1.1742 8.5081e+05 2024-05-19 02:07:17,673 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.355705 Performance: 41.538 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:07:23,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477400 95480 99.683 -12999 10925 -23925 -23925 6.16 8.5157 -1.1741 8.5103e+05 2024-05-19 02:07:58,302 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.357742 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:08:05,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 99.645 -13132 10921 -24053 -24053 6.1604 8.5201 -1.1755 8.512e+05 2024-05-19 02:08:40,574 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.359095 Performance: 41.538 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:08:47,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477600 95520 99.492 -12832 10904 -23737 -23737 6.1624 8.525 -1.1746 8.5144e+05 2024-05-19 02:09:21,649 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.349266 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:09:28,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477700 95540 100.47 -12891 11011 -23902 -23902 6.1649 8.5291 -1.1755 8.5163e+05 2024-05-19 02:10:04,717 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.339017 Performance: 41.538 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:10:13,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477800 95560 99.477 -13126 10903 -24029 -24029 6.1666 8.5334 -1.1762 8.5174e+05 2024-05-19 02:10:47,917 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.349947 Performance: 41.538 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:10:54,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477900 95580 98.836 -13352 10832 -24184 -24184 6.168 8.5361 -1.1787 8.5191e+05 2024-05-19 02:11:28,728 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.349622 Performance: 41.538 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:11:34,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478000 95600 98.923 -13197 10842 -24039 -24039 6.1701 8.5403 -1.1803 8.5208e+05 2024-05-19 02:12:08,893 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.336863 Performance: 41.538 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:12:14,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478100 95620 99.96 -13142 10956 -24097 -24097 6.1734 8.5441 -1.1813 8.5221e+05 2024-05-19 02:12:49,962 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.349130 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:12:57,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478200 95640 100.92 -12915 11061 -23976 -23976 6.1737 8.5448 -1.181 8.524e+05 2024-05-19 02:13:31,681 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.356951 Performance: 41.538 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:13:37,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478300 95660 99.156 -12929 10868 -23797 -23797 6.1761 8.5468 -1.1791 8.526e+05 2024-05-19 02:14:13,381 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.338414 Performance: 41.538 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:14:20,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478400 95680 101.91 -12720 11169 -23890 -23890 6.1776 8.5498 -1.181 8.5282e+05 2024-05-19 02:14:54,778 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.343935 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:15:01,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 99.562 -12807 10912 -23719 -23719 6.1794 8.5542 -1.1815 8.53e+05 2024-05-19 02:15:35,863 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.337275 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:15:43,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478600 95720 99.931 -13062 10953 -24015 -24015 6.1807 8.5578 -1.1815 8.5314e+05 2024-05-19 02:16:17,824 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.351711 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:16:24,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478700 95740 101.13 -12823 11084 -23907 -23907 6.1814 8.5606 -1.1827 8.5332e+05 2024-05-19 02:16:59,019 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.345179 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:17:05,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478800 95760 99.741 -12938 10932 -23870 -23870 6.1831 8.5628 -1.1825 8.5356e+05 2024-05-19 02:17:40,487 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.356232 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:17:45,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478900 95780 101.59 -12772 11135 -23907 -23907 6.1845 8.5657 -1.182 8.5372e+05 2024-05-19 02:18:22,654 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.380746 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:18:29,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479000 95800 98.805 -13148 10829 -23978 -23978 6.187 8.5699 -1.1832 8.5394e+05 2024-05-19 02:19:04,026 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.356605 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:19:09,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 100.94 -13181 11063 -24245 -24245 6.1912 8.5737 -1.1837 8.5408e+05 2024-05-19 02:19:45,221 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.359764 Performance: 41.539 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:19:57,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479200 95840 99.478 -13069 10903 -23972 -23972 6.1927 8.5767 -1.1841 8.5426e+05 2024-05-19 02:20:33,285 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.355695 Performance: 41.537 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:20:38,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479300 95860 100.37 -13000 11000 -24000 -24000 6.1955 8.5799 -1.1831 8.544e+05 2024-05-19 02:21:14,885 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.353583 Performance: 41.537 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:21:25,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479400 95880 100.92 -13088 11061 -24148 -24148 6.1972 8.5823 -1.1841 8.5457e+05 2024-05-19 02:21:59,373 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.343482 Performance: 41.537 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:22:04,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 99.554 -13048 10911 -23959 -23959 6.1986 8.5863 -1.1833 8.5478e+05 2024-05-19 02:22:41,103 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.379667 Performance: 41.537 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:22:47,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479600 95920 99.709 -13208 10928 -24137 -24137 6.2011 8.5887 -1.1837 8.5496e+05 2024-05-19 02:23:23,582 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.351401 Performance: 41.537 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:23:30,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479700 95940 100.57 -13012 11022 -24034 -24034 6.2027 8.5934 -1.184 8.5512e+05 2024-05-19 02:24:05,190 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.343351 Performance: 41.537 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:24:16,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479800 95960 100.34 -13231 10998 -24229 -24229 6.2048 8.5958 -1.1846 8.5531e+05 2024-05-19 02:24:51,164 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.352970 Performance: 41.536 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:25:00,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479900 95980 100.04 -13243 10965 -24208 -24208 6.2073 8.5999 -1.1848 8.5548e+05 2024-05-19 02:25:37,394 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.376491 Performance: 41.535 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:25:44,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480000 96000 100.55 -13120 11020 -24141 -24141 6.2099 8.6033 -1.1831 8.5566e+05 2024-05-19 02:26:18,727 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.376994 Performance: 41.535 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:26:25,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 100.61 -13071 11027 -24098 -24098 6.213 8.6066 -1.1834 8.5582e+05 2024-05-19 02:27:00,713 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.362094 Performance: 41.535 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:27:06,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480200 96040 101.08 -12971 11079 -24050 -24050 6.2135 8.6104 -1.1838 8.5604e+05 2024-05-19 02:27:41,943 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.361935 Performance: 41.535 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:27:49,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480300 96060 99.594 -13323 10916 -24239 -24239 6.2146 8.6138 -1.1831 8.5618e+05 2024-05-19 02:28:24,403 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.356030 Performance: 41.535 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:28:29,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480400 96080 99.681 -13152 10925 -24077 -24077 6.2143 8.6178 -1.184 8.5637e+05 2024-05-19 02:29:04,342 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.363247 Performance: 41.535 ns/day 0.578 hours/ns 2.404 steps/s 2024-05-19 02:29:20,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 99.783 -13022 10936 -23958 -23958 6.216 8.6215 -1.1868 8.5657e+05 2024-05-19 02:30:00,033 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.330067 Performance: 41.532 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:30:10,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 98.062 -13443 10748 -24191 -24191 6.2184 8.6246 -1.1871 8.5672e+05 2024-05-19 02:30:46,459 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.351981 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:30:52,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480700 96140 101.25 -12832 11097 -23929 -23929 6.2218 8.6275 -1.1863 8.5691e+05 2024-05-19 02:31:27,419 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.353296 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:31:34,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 99.861 -13059 10945 -24004 -24004 6.2228 8.6321 -1.1852 8.5709e+05 2024-05-19 02:32:09,607 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.330044 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:32:15,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480900 96180 99.567 -12935 10913 -23847 -23847 6.2245 8.6357 -1.1835 8.5731e+05 2024-05-19 02:32:50,236 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.330360 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:32:56,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 100.88 -12964 11057 -24021 -24021 6.2271 8.6367 -1.1822 8.5746e+05 2024-05-19 02:33:30,430 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.338214 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:33:36,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481100 96220 99.642 -13113 10921 -24034 -24034 6.2282 8.6389 -1.1826 8.5766e+05 2024-05-19 02:34:11,183 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.332721 Performance: 41.532 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:34:17,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481200 96240 100.76 -12974 11043 -24017 -24017 6.2299 8.6417 -1.1825 8.5785e+05 2024-05-19 02:34:52,723 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.334560 Performance: 41.532 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:35:00,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481300 96260 99.196 -13183 10872 -24055 -24055 6.2327 8.6458 -1.1814 8.5804e+05 2024-05-19 02:35:35,506 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.331210 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:35:41,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481400 96280 100.53 -13203 11018 -24222 -24222 6.2349 8.6492 -1.1805 8.5817e+05 2024-05-19 02:36:17,302 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.335391 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:36:23,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481500 96300 102.19 -12955 11200 -24155 -24155 6.2344 8.652 -1.1805 8.5835e+05 2024-05-19 02:37:00,765 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.371603 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:37:09,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 100.39 -13263 11003 -24266 -24266 6.236 8.6555 -1.1817 8.5851e+05 2024-05-19 02:37:44,351 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.344887 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:37:49,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 99.378 -13581 10892 -24473 -24473 6.236 8.6577 -1.182 8.5868e+05 2024-05-19 02:38:24,993 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.348178 Performance: 41.531 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:38:36,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481800 96360 101.03 -13164 11073 -24237 -24237 6.2392 8.6593 -1.1822 8.5891e+05 2024-05-19 02:39:11,668 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.329993 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:39:19,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 98.714 -13537 10819 -24357 -24357 6.2412 8.664 -1.1823 8.5911e+05 2024-05-19 02:39:55,879 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.331021 Performance: 41.529 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:40:01,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 100.93 -13344 11062 -24406 -24406 6.243 8.6675 -1.1817 8.5926e+05 2024-05-19 02:40:38,390 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.330733 Performance: 41.529 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:40:44,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 100.92 -13123 11061 -24184 -24184 6.2432 8.6705 -1.1818 8.5947e+05 2024-05-19 02:41:19,514 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.328596 Performance: 41.529 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:41:24,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482200 96440 97.895 -13699 10729 -24428 -24428 6.2462 8.6741 -1.181 8.5959e+05 2024-05-19 02:42:00,091 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.331173 Performance: 41.529 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:42:05,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482300 96460 101.31 -13222 11104 -24326 -24326 6.2484 8.6768 -1.1804 8.5983e+05 2024-05-19 02:42:40,220 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.329697 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:42:45,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482400 96480 101.45 -13250 11119 -24369 -24369 6.2491 8.6805 -1.1788 8.6003e+05 2024-05-19 02:43:20,190 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.347925 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:43:27,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 99.185 -13564 10871 -24435 -24435 6.25 8.6839 -1.1786 8.602e+05 2024-05-19 02:44:02,086 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.358177 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:44:08,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482600 96520 99.474 -13247 10902 -24150 -24150 6.2527 8.6876 -1.1786 8.604e+05 2024-05-19 02:44:43,441 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.352391 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:44:48,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482700 96540 99.399 -13273 10894 -24168 -24168 6.2553 8.693 -1.1784 8.6056e+05 2024-05-19 02:45:23,813 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.356282 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:45:30,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482800 96560 99.296 -13499 10883 -24382 -24382 6.2564 8.6975 -1.1795 8.6071e+05 2024-05-19 02:46:06,047 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.349313 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:46:11,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 99.316 -13234 10885 -24119 -24119 6.2587 8.7003 -1.1776 8.6098e+05 2024-05-19 02:46:49,094 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.348688 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:46:54,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 99.236 -13149 10876 -24026 -24026 6.261 8.7027 -1.1773 8.6113e+05 2024-05-19 02:47:30,047 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.354583 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:47:37,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483100 96620 98.602 -13231 10807 -24037 -24037 6.2625 8.7067 -1.1766 8.6131e+05 2024-05-19 02:48:12,040 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.344825 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:48:19,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483200 96640 98.617 -13147 10809 -23956 -23956 6.2633 8.7089 -1.1756 8.6149e+05 2024-05-19 02:48:53,720 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.335534 Performance: 41.530 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:49:04,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483300 96660 100.78 -12991 11046 -24037 -24037 6.265 8.7114 -1.1739 8.6166e+05 2024-05-19 02:49:39,164 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.331484 Performance: 41.529 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:49:45,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483400 96680 100.49 -12961 11014 -23975 -23975 6.2654 8.7136 -1.1717 8.6186e+05 2024-05-19 02:50:19,637 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.332146 Performance: 41.529 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:50:28,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 99.268 -13065 10880 -23945 -23945 6.2658 8.7173 -1.1708 8.6204e+05 2024-05-19 02:51:03,357 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.333932 Performance: 41.529 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:51:10,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483600 96720 100.86 -12958 11054 -24012 -24012 6.2661 8.7211 -1.1717 8.6222e+05 2024-05-19 02:51:46,724 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.334315 Performance: 41.528 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:51:57,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483700 96740 100.33 -13067 10997 -24064 -24064 6.2684 8.7239 -1.1731 8.624e+05 2024-05-19 02:52:33,279 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.331922 Performance: 41.527 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:52:45,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 100.05 -13003 10965 -23968 -23968 6.2697 8.7267 -1.1735 8.6263e+05 2024-05-19 02:53:19,714 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.346259 Performance: 41.526 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:53:31,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 99.812 -13100 10940 -24040 -24040 6.271 8.7319 -1.172 8.6277e+05 2024-05-19 02:54:06,351 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.357181 Performance: 41.525 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:54:14,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484000 96800 99.918 -13097 10951 -24048 -24048 6.2736 8.7348 -1.1726 8.6299e+05 2024-05-19 02:54:48,575 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.353691 Performance: 41.525 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:54:53,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 98.713 -13184 10819 -24003 -24003 6.2759 8.738 -1.1708 8.6312e+05 2024-05-19 02:55:29,425 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.331123 Performance: 41.525 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:55:38,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484200 96840 98.9 -13143 10840 -23982 -23982 6.2772 8.742 -1.1697 8.6334e+05 2024-05-19 02:56:14,272 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.351195 Performance: 41.525 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:56:20,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484300 96860 99.81 -13090 10939 -24029 -24029 6.2781 8.7462 -1.1707 8.635e+05 2024-05-19 02:56:56,662 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.350769 Performance: 41.525 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:57:03,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484400 96880 101.19 -12800 11090 -23891 -23891 6.2803 8.7503 -1.1716 8.6367e+05 2024-05-19 02:57:39,501 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.364428 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:57:47,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 100.4 -12773 11004 -23777 -23777 6.2805 8.754 -1.1689 8.6384e+05 2024-05-19 02:58:22,801 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.350920 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:58:28,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484600 96920 99.994 -12844 10959 -23804 -23804 6.2836 8.7583 -1.1672 8.6408e+05 2024-05-19 02:59:04,053 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.342002 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:59:09,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484700 96940 100.21 -12910 10983 -23893 -23893 6.2845 8.763 -1.166 8.6418e+05 2024-05-19 02:59:44,313 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.350920 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 02:59:50,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484800 96960 99.794 -12669 10938 -23606 -23606 6.2868 8.7678 -1.1648 8.6441e+05 2024-05-19 03:00:24,578 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.347610 Performance: 41.525 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:00:28,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 99.814 -12835 10940 -23775 -23775 6.2869 8.7744 -1.1625 8.6454e+05 2024-05-19 03:01:04,704 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.374892 Performance: 41.525 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:01:11,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 101.22 -12650 11094 -23745 -23745 6.2855 8.7794 -1.1624 8.6475e+05 2024-05-19 03:01:46,306 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.349941 Performance: 41.525 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:01:55,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485100 97020 99.553 -12820 10911 -23731 -23731 6.2873 8.7845 -1.1626 8.6488e+05 2024-05-19 03:02:30,782 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.339264 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:02:36,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485200 97040 100.3 -12863 10993 -23857 -23857 6.2884 8.7867 -1.162 8.6505e+05 2024-05-19 03:03:12,229 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.346704 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:03:19,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485300 97060 100.1 -12966 10971 -23938 -23938 6.2902 8.7881 -1.1617 8.6525e+05 2024-05-19 03:03:56,319 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.352944 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:04:04,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485400 97080 100.6 -12995 11026 -24021 -24021 6.2926 8.7926 -1.1612 8.6539e+05 2024-05-19 03:04:39,743 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.334663 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:04:46,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 100.29 -12941 10992 -23933 -23933 6.2948 8.7964 -1.1601 8.6556e+05 2024-05-19 03:05:22,282 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.335677 Performance: 41.523 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:05:28,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485600 97120 102.29 -12649 11211 -23860 -23860 6.2965 8.7992 -1.1609 8.6573e+05 2024-05-19 03:06:03,261 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.340231 Performance: 41.523 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:06:09,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485700 97140 99.933 -13056 10953 -24009 -24009 6.2969 8.8035 -1.1598 8.6594e+05 2024-05-19 03:06:43,784 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.360137 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:06:50,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485800 97160 100.75 -12953 11043 -23996 -23996 6.2994 8.8064 -1.1588 8.6611e+05 2024-05-19 03:07:25,360 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.367387 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:07:31,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485900 97180 99.343 -13035 10888 -23923 -23923 6.3006 8.8103 -1.1592 8.6631e+05 2024-05-19 03:08:05,334 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.331544 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:08:11,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486000 97200 100.22 -13091 10984 -24075 -24075 6.301 8.818 -1.1568 8.6645e+05 2024-05-19 03:08:46,093 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.328609 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:08:56,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486100 97220 100.89 -12808 11057 -23866 -23866 6.3027 8.8228 -1.1553 8.6666e+05 2024-05-19 03:09:31,628 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.341224 Performance: 41.523 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:09:36,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486200 97240 99.583 -13063 10914 -23977 -23977 6.304 8.8269 -1.1531 8.6684e+05 2024-05-19 03:10:11,715 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.330094 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:10:18,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486300 97260 99.64 -12859 10921 -23779 -23779 6.3057 8.8312 -1.1515 8.6703e+05 2024-05-19 03:10:53,743 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.337309 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:10:59,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486400 97280 100.2 -12925 10982 -23907 -23907 6.3052 8.8352 -1.1508 8.6721e+05 2024-05-19 03:11:35,069 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.331153 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:11:40,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486500 97300 100.03 -12933 10963 -23897 -23897 6.3073 8.8396 -1.1505 8.674e+05 2024-05-19 03:12:15,673 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.325870 Performance: 41.524 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:12:30,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486600 97320 100.26 -12861 10988 -23849 -23849 6.3108 8.8447 -1.1508 8.6755e+05 2024-05-19 03:13:04,772 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.353150 Performance: 41.522 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:13:25,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486700 97340 100.95 -12535 11064 -23599 -23599 6.3128 8.8481 -1.1483 8.6777e+05 2024-05-19 03:14:00,044 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.345782 Performance: 41.520 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:14:06,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486800 97360 100.67 -12820 11033 -23853 -23853 6.3136 8.8506 -1.1463 8.6795e+05 2024-05-19 03:14:41,328 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.353697 Performance: 41.520 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:14:51,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486900 97380 101.27 -12730 11100 -23830 -23830 6.3147 8.8548 -1.1454 8.6816e+05 2024-05-19 03:15:26,649 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.349997 Performance: 41.519 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:15:31,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 99.746 -13045 10932 -23977 -23977 6.3165 8.8569 -1.1456 8.6836e+05 2024-05-19 03:16:07,416 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.381554 Performance: 41.519 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:16:12,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487100 97420 99.767 -12677 10935 -23612 -23612 6.3183 8.8583 -1.1451 8.6858e+05 2024-05-19 03:16:48,562 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.353376 Performance: 41.519 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:16:54,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 99.606 -13066 10917 -23983 -23983 6.3219 8.8606 -1.1435 8.6875e+05 2024-05-19 03:17:29,235 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.339609 Performance: 41.519 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:17:35,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487300 97460 100.34 -12812 10998 -23809 -23809 6.3231 8.8665 -1.1427 8.6894e+05 2024-05-19 03:18:11,876 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.379306 Performance: 41.519 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:18:17,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487400 97480 100.54 -12615 11019 -23634 -23634 6.3241 8.8705 -1.1411 8.691e+05 2024-05-19 03:18:52,544 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.341597 Performance: 41.519 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:18:58,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487500 97500 99.478 -12661 10903 -23564 -23564 6.3256 8.8747 -1.141 8.6927e+05 2024-05-19 03:19:33,204 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.347460 Performance: 41.520 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:19:39,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487600 97520 100.15 -12842 10977 -23819 -23819 6.3276 8.8807 -1.1409 8.6944e+05 2024-05-19 03:20:13,653 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.346091 Performance: 41.520 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:20:18,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487700 97540 99.868 -12952 10946 -23898 -23898 6.3296 8.8836 -1.1395 8.6955e+05 2024-05-19 03:20:54,558 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.352295 Performance: 41.520 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:21:07,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487800 97560 100.03 -12872 10963 -23835 -23835 6.3297 8.8888 -1.1389 8.698e+05 2024-05-19 03:21:43,398 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.339553 Performance: 41.518 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:21:50,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487900 97580 100.27 -12727 10990 -23717 -23717 6.3312 8.8938 -1.1386 8.6997e+05 2024-05-19 03:22:27,119 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.378661 Performance: 41.518 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:22:38,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 100.25 -12561 10988 -23549 -23549 6.3327 8.8978 -1.1372 8.701e+05 2024-05-19 03:23:15,212 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.379415 Performance: 41.517 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:23:20,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488100 97620 98.442 -12668 10789 -23458 -23458 6.3358 8.9024 -1.135 8.7031e+05 2024-05-19 03:24:01,254 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.341879 Performance: 41.516 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:24:08,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488200 97640 99.657 -12603 10923 -23525 -23525 6.3384 8.9087 -1.1343 8.7043e+05 2024-05-19 03:24:43,408 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.330111 Performance: 41.516 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:24:50,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488300 97660 100.53 -12559 11018 -23577 -23577 6.3404 8.9148 -1.1321 8.7062e+05 2024-05-19 03:25:25,280 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.353207 Performance: 41.516 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:25:33,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488400 97680 99.7 -12470 10927 -23397 -23397 6.3436 8.9192 -1.1296 8.7084e+05 2024-05-19 03:26:07,803 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.339310 Performance: 41.515 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:26:13,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 98.378 -12757 10782 -23539 -23539 6.3456 8.9228 -1.1283 8.7099e+05 2024-05-19 03:26:49,120 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.344450 Performance: 41.515 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:26:56,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488600 97720 100.73 -12567 11040 -23608 -23608 6.3478 8.9258 -1.1277 8.712e+05 2024-05-19 03:27:30,692 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.341393 Performance: 41.515 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:27:37,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488700 97740 99.538 -12841 10910 -23750 -23750 6.3495 8.9296 -1.1286 8.7133e+05 2024-05-19 03:28:11,719 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.335110 Performance: 41.516 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:28:19,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488800 97760 100.92 -12723 11061 -23784 -23784 6.3531 8.9354 -1.1269 8.7154e+05 2024-05-19 03:28:54,057 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.333075 Performance: 41.515 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:28:58,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488900 97780 99.577 -12832 10914 -23745 -23745 6.3548 8.9402 -1.1263 8.7172e+05 2024-05-19 03:29:34,896 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.337807 Performance: 41.516 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:29:42,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 100.85 -12660 11053 -23713 -23713 6.3559 8.9432 -1.1261 8.719e+05 2024-05-19 03:30:16,896 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.347470 Performance: 41.516 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:30:26,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489100 97820 101.84 -12595 11162 -23757 -23757 6.3605 8.9444 -1.1253 8.721e+05 2024-05-19 03:31:00,880 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.356875 Performance: 41.515 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:31:10,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 98.335 -13015 10778 -23792 -23792 6.3619 8.9469 -1.1264 8.7227e+05 2024-05-19 03:31:45,185 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.360995 Performance: 41.515 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:31:50,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 98.933 -12868 10843 -23711 -23711 6.3618 8.9519 -1.1245 8.7245e+05 2024-05-19 03:32:25,897 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.354936 Performance: 41.515 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:32:32,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489400 97880 99.929 -12883 10952 -23836 -23836 6.3648 8.9559 -1.1227 8.7263e+05 2024-05-19 03:33:07,239 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.363853 Performance: 41.515 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:33:16,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 99.342 -12831 10888 -23719 -23719 6.3669 8.9615 -1.1216 8.7284e+05 2024-05-19 03:33:50,883 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.348564 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:33:57,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489600 97920 100.97 -12620 11067 -23686 -23686 6.3677 8.9641 -1.1199 8.73e+05 2024-05-19 03:34:31,162 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.350440 Performance: 41.515 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:34:38,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 100.09 -12790 10970 -23760 -23760 6.3685 8.9679 -1.1176 8.7319e+05 2024-05-19 03:35:12,640 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.335277 Performance: 41.515 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:35:22,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489800 97960 99.711 -12593 10928 -23522 -23522 6.3706 8.9727 -1.1181 8.7341e+05 2024-05-19 03:35:59,628 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.385066 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:36:05,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489900 97980 99.687 -12912 10926 -23838 -23838 6.3712 8.976 -1.1161 8.7354e+05 2024-05-19 03:36:41,319 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.374187 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:36:47,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 100.63 -12615 11029 -23644 -23644 6.3731 8.9792 -1.1145 8.7373e+05 2024-05-19 03:37:21,214 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.332876 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:37:27,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490100 98020 98.234 -13022 10767 -23789 -23789 6.3762 8.9836 -1.1131 8.7387e+05 2024-05-19 03:38:02,246 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.367140 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:38:08,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 100.22 -12783 10984 -23767 -23767 6.3764 8.9865 -1.1128 8.7409e+05 2024-05-19 03:38:42,762 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.354310 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:38:49,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490300 98060 99.641 -12899 10921 -23820 -23820 6.3764 8.9886 -1.1122 8.7421e+05 2024-05-19 03:39:23,909 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.346812 Performance: 41.514 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:39:29,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490400 98080 100.15 -12790 10977 -23767 -23767 6.3802 8.9955 -1.1127 8.744e+05 2024-05-19 03:40:03,608 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.332040 Performance: 41.515 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:40:08,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490500 98100 99.81 -12961 10939 -23901 -23901 6.3814 9.0007 -1.1125 8.7462e+05 2024-05-19 03:40:43,059 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.354542 Performance: 41.515 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:40:48,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490600 98120 100.37 -12811 11000 -23811 -23811 6.3857 9.0054 -1.112 8.748e+05 2024-05-19 03:41:24,292 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.367359 Performance: 41.515 ns/day 0.578 hours/ns 2.403 steps/s 2024-05-19 03:41:46,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490700 98140 98.976 -13157 10848 -24005 -24005 6.3888 9.0099 -1.1085 8.7497e+05 2024-05-19 03:42:21,688 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.359523 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:42:27,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490800 98160 99.782 -12927 10936 -23863 -23863 6.3908 9.0128 -1.1067 8.7514e+05 2024-05-19 03:43:01,738 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.349559 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:43:09,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490900 98180 99.783 -12835 10936 -23771 -23771 6.3944 9.0167 -1.1038 8.7533e+05 2024-05-19 03:43:43,580 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.343376 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:43:50,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491000 98200 100.45 -12925 11009 -23935 -23935 6.397 9.0206 -1.1021 8.7546e+05 2024-05-19 03:44:25,590 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.351607 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:44:33,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 100.25 -12997 10988 -23985 -23985 6.3982 9.0276 -1.1008 8.7565e+05 2024-05-19 03:45:07,128 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.363311 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:45:15,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491200 98240 98.883 -13053 10838 -23890 -23890 6.3999 9.0315 -1.1009 8.7585e+05 2024-05-19 03:45:50,367 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.370675 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:45:56,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 100.55 -12800 11021 -23820 -23820 6.4025 9.0352 -1.1007 8.7601e+05 2024-05-19 03:46:31,495 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.345225 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:46:37,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491400 98280 99.366 -12904 10891 -23795 -23795 6.4053 9.0392 -1.0983 8.7619e+05 2024-05-19 03:47:12,473 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.349457 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:47:18,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 99.726 -12885 10930 -23815 -23815 6.4066 9.0413 -1.0987 8.7637e+05 2024-05-19 03:47:53,714 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.357340 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:47:58,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491600 98320 100.82 -12985 11050 -24035 -24035 6.4085 9.0466 -1.097 8.7653e+05 2024-05-19 03:48:33,956 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.418236 Performance: 41.513 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:48:40,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491700 98340 99.63 -13155 10920 -24075 -24075 6.4119 9.0514 -1.0951 8.7673e+05 2024-05-19 03:49:15,855 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.379212 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:49:22,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491800 98360 99.586 -12887 10915 -23801 -23801 6.4154 9.0537 -1.0954 8.7694e+05 2024-05-19 03:49:56,760 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.349177 Performance: 41.513 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:50:01,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491900 98380 100.23 -12897 10986 -23883 -23883 6.4174 9.0553 -1.0959 8.7706e+05 2024-05-19 03:50:39,024 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.359398 Performance: 41.512 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:50:44,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 97.492 -13211 10685 -23897 -23897 6.4198 9.0585 -1.0941 8.7726e+05 2024-05-19 03:51:19,266 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.377768 Performance: 41.513 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:51:24,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492100 98420 100.02 -12845 10962 -23808 -23808 6.4204 9.0611 -1.0921 8.7743e+05 2024-05-19 03:52:00,307 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.359037 Performance: 41.513 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:52:06,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492200 98440 100.26 -12829 10989 -23818 -23818 6.4242 9.0634 -1.0892 8.7759e+05 2024-05-19 03:52:41,344 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.349065 Performance: 41.513 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:52:47,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492300 98460 99.382 -12685 10892 -23578 -23578 6.4251 9.0654 -1.0883 8.7776e+05 2024-05-19 03:53:22,840 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.359000 Performance: 41.513 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:53:40,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492400 98480 100.34 -12736 10997 -23734 -23734 6.4267 9.0681 -1.0867 8.7791e+05 2024-05-19 03:54:14,816 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.358458 Performance: 41.511 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:54:21,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492500 98500 99.555 -12936 10911 -23848 -23848 6.4291 9.0703 -1.0859 8.7808e+05 2024-05-19 03:54:55,583 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.352885 Performance: 41.511 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:55:02,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492600 98520 99.719 -12872 10929 -23801 -23801 6.4314 9.073 -1.087 8.7828e+05 2024-05-19 03:55:38,617 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.381420 Performance: 41.511 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:55:45,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492700 98540 99.635 -12503 10920 -23424 -23424 6.4324 9.076 -1.0844 8.7849e+05 2024-05-19 03:56:19,791 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.348597 Performance: 41.511 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:56:30,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492800 98560 98.275 -12777 10771 -23548 -23548 6.434 9.0775 -1.0842 8.7864e+05 2024-05-19 03:57:05,412 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.345443 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:57:13,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492900 98580 100.57 -12506 11023 -23529 -23529 6.4348 9.0785 -1.0822 8.7882e+05 2024-05-19 03:57:48,199 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.347329 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:57:52,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 100.46 -12718 11010 -23728 -23728 6.4375 9.0796 -1.0815 8.7897e+05 2024-05-19 03:58:27,285 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.354273 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:58:35,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 99.229 -12778 10876 -23654 -23654 6.4378 9.0807 -1.0808 8.7916e+05 2024-05-19 03:59:10,978 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.353504 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:59:16,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493200 98640 100.97 -12457 11067 -23524 -23524 6.4387 9.082 -1.0814 8.7934e+05 2024-05-19 03:59:51,487 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.363887 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 03:59:58,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493300 98660 99.756 -12667 10933 -23600 -23600 6.4397 9.082 -1.0786 8.7948e+05 2024-05-19 04:00:32,979 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.339486 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:00:39,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493400 98680 100.67 -12417 11033 -23450 -23450 6.4384 9.0834 -1.0768 8.797e+05 2024-05-19 04:01:13,800 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.353927 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:01:20,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493500 98700 100.97 -12326 11067 -23392 -23392 6.4386 9.0852 -1.0765 8.7988e+05 2024-05-19 04:01:55,201 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.358984 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:02:01,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493600 98720 99.374 -12481 10892 -23372 -23372 6.4394 9.0875 -1.0751 8.801e+05 2024-05-19 04:02:36,094 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.345670 Performance: 41.511 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:02:44,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493700 98740 100.32 -12535 10995 -23530 -23530 6.4388 9.0919 -1.0721 8.8028e+05 2024-05-19 04:03:21,533 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.377690 Performance: 41.510 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:03:36,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493800 98760 98.855 -12468 10835 -23303 -23303 6.4395 9.0954 -1.0708 8.8048e+05 2024-05-19 04:04:11,182 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.355875 Performance: 41.508 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:04:18,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493900 98780 100.48 -12299 11013 -23312 -23312 6.4416 9.0975 -1.0697 8.8063e+05 2024-05-19 04:04:52,479 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.346060 Performance: 41.508 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:04:56,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 100.77 -12188 11044 -23232 -23232 6.4434 9.1007 -1.0688 8.8086e+05 2024-05-19 04:05:32,912 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.338619 Performance: 41.509 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:05:38,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494100 98820 99.767 -12515 10935 -23449 -23449 6.4443 9.1034 -1.067 8.8098e+05 2024-05-19 04:06:14,130 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.352183 Performance: 41.509 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:06:22,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 101.66 -12262 11142 -23404 -23404 6.4442 9.1058 -1.0653 8.8118e+05 2024-05-19 04:06:57,136 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.359395 Performance: 41.508 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:07:04,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494300 98860 100.83 -12302 11051 -23353 -23353 6.4441 9.1095 -1.065 8.8135e+05 2024-05-19 04:07:39,647 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.336790 Performance: 41.508 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:07:46,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494400 98880 99.763 -12475 10934 -23410 -23410 6.4452 9.1126 -1.0624 8.8154e+05 2024-05-19 04:08:20,802 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.341843 Performance: 41.508 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:08:26,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 101.66 -12238 11142 -23381 -23381 6.4447 9.1166 -1.0605 8.8173e+05 2024-05-19 04:09:01,942 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.332355 Performance: 41.508 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:09:12,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494600 98920 99.049 -12682 10856 -23538 -23538 6.4458 9.1201 -1.0595 8.8187e+05 2024-05-19 04:09:46,931 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.364564 Performance: 41.508 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:09:53,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 99.841 -12455 10943 -23397 -23397 6.4465 9.1253 -1.0579 8.8203e+05 2024-05-19 04:10:29,965 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.339099 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:10:34,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494800 98960 99.77 -12343 10935 -23278 -23278 6.446 9.1299 -1.0573 8.8221e+05 2024-05-19 04:11:11,862 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.378466 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:11:19,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494900 98980 99.694 -12449 10927 -23376 -23376 6.4461 9.134 -1.0551 8.8239e+05 2024-05-19 04:11:54,156 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.353434 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:12:01,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 99.199 -12562 10872 -23435 -23435 6.4444 9.1369 -1.0519 8.8257e+05 2024-05-19 04:12:35,872 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.367615 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:12:42,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495100 99020 98.927 -12581 10843 -23424 -23424 6.4447 9.1402 -1.0504 8.8275e+05 2024-05-19 04:13:17,382 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.344300 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:13:23,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495200 99040 99.497 -12568 10905 -23473 -23473 6.4432 9.1442 -1.051 8.8294e+05 2024-05-19 04:13:58,071 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.361651 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:14:04,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 100.94 -12704 11063 -23766 -23766 6.4446 9.1489 -1.0493 8.8309e+05 2024-05-19 04:14:39,523 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.354950 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:14:46,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495400 99080 100.82 -12608 11050 -23658 -23658 6.4437 9.1544 -1.048 8.8327e+05 2024-05-19 04:15:21,991 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.378789 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:15:27,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 100.93 -12534 11062 -23596 -23596 6.4435 9.1566 -1.0492 8.8346e+05 2024-05-19 04:16:03,074 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.354400 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:16:09,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495600 99120 103.03 -12375 11292 -23668 -23668 6.4441 9.163 -1.0479 8.8362e+05 2024-05-19 04:16:44,660 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.335066 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:16:51,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495700 99140 100.26 -12645 10989 -23633 -23633 6.4418 9.1668 -1.047 8.8381e+05 2024-05-19 04:17:26,851 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.384950 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:17:34,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 100.6 -12565 11026 -23591 -23591 6.44 9.1728 -1.0451 8.84e+05 2024-05-19 04:18:09,192 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.358609 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:18:17,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495900 99180 99.84 -12800 10943 -23743 -23743 6.4396 9.1758 -1.0429 8.8414e+05 2024-05-19 04:18:53,701 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.383414 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:19:00,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 99.528 -12918 10908 -23826 -23826 6.4396 9.1797 -1.0406 8.8428e+05 2024-05-19 04:19:34,891 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.344813 Performance: 41.507 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:19:41,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496100 99220 100.61 -12804 11027 -23830 -23830 6.4397 9.1842 -1.0413 8.8449e+05 2024-05-19 04:20:17,683 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.377371 Performance: 41.506 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:20:28,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496200 99240 100.16 -12796 10977 -23773 -23773 6.4416 9.188 -1.0388 8.8464e+05 2024-05-19 04:21:02,995 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.350771 Performance: 41.506 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:21:09,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496300 99260 101.74 -12588 11150 -23739 -23739 6.442 9.1925 -1.0367 8.8483e+05 2024-05-19 04:21:44,311 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.355738 Performance: 41.506 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:21:51,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496400 99280 99.685 -12769 10926 -23694 -23694 6.4432 9.1952 -1.0361 8.85e+05 2024-05-19 04:22:28,329 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.384622 Performance: 41.505 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:22:35,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 101.19 -12620 11090 -23710 -23710 6.4447 9.2007 -1.0326 8.8519e+05 2024-05-19 04:23:10,498 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.344136 Performance: 41.505 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:23:17,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496600 99320 100.92 -12773 11061 -23834 -23834 6.446 9.2032 -1.0306 8.8533e+05 2024-05-19 04:23:52,532 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.334825 Performance: 41.505 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:23:59,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496700 99340 98.635 -12771 10811 -23581 -23581 6.4452 9.2076 -1.0296 8.8549e+05 2024-05-19 04:24:34,098 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.331045 Performance: 41.505 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:24:40,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 99.913 -12520 10951 -23471 -23471 6.4436 9.2133 -1.0274 8.8569e+05 2024-05-19 04:25:15,863 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.337330 Performance: 41.505 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:25:22,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496900 99380 99.49 -12752 10904 -23656 -23656 6.4451 9.2159 -1.0259 8.8585e+05 2024-05-19 04:25:59,428 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.333453 Performance: 41.505 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:26:08,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497000 99400 100.49 -12629 11013 -23642 -23642 6.4444 9.2208 -1.0254 8.8603e+05 2024-05-19 04:26:43,510 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.326859 Performance: 41.504 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:26:51,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 100.87 -12501 11055 -23557 -23557 6.4437 9.2233 -1.0255 8.8622e+05 2024-05-19 04:27:27,853 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.329538 Performance: 41.504 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:27:34,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497200 99440 98.595 -12790 10806 -23596 -23596 6.4454 9.229 -1.0228 8.8638e+05 2024-05-19 04:28:10,429 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.339196 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:28:17,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497300 99460 100.68 -12843 11034 -23878 -23878 6.4453 9.2331 -1.021 8.8657e+05 2024-05-19 04:28:52,751 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.331597 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:28:57,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497400 99480 99.768 -12863 10935 -23798 -23798 6.4453 9.2371 -1.0207 8.8678e+05 2024-05-19 04:29:34,626 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.351891 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:29:42,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497500 99500 100.56 -12719 11022 -23741 -23741 6.4457 9.2396 -1.0209 8.8694e+05 2024-05-19 04:30:17,708 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.349229 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:30:24,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497600 99520 100.02 -12799 10963 -23762 -23762 6.4456 9.242 -1.02 8.8712e+05 2024-05-19 04:30:59,644 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.381686 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:31:04,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497700 99540 98.689 -13042 10816 -23858 -23858 6.4468 9.2445 -1.0179 8.873e+05 2024-05-19 04:31:41,087 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.359692 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:31:49,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497800 99560 98.445 -13104 10790 -23894 -23894 6.4501 9.2485 -1.0161 8.8749e+05 2024-05-19 04:32:24,136 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.348498 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:32:28,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497900 99580 98.933 -13217 10843 -24060 -24060 6.45 9.2508 -1.0136 8.8763e+05 2024-05-19 04:33:05,086 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.360073 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:33:10,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 98.812 -13164 10830 -23994 -23994 6.4489 9.2568 -1.0133 8.8779e+05 2024-05-19 04:33:45,481 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.344497 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:33:51,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498100 99620 100.27 -12760 10990 -23750 -23750 6.4487 9.2596 -1.0119 8.8799e+05 2024-05-19 04:34:28,228 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.345941 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:34:33,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498200 99640 99.852 -12978 10944 -23922 -23922 6.4483 9.2618 -1.0108 8.8815e+05 2024-05-19 04:35:09,228 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.386412 Performance: 41.503 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:35:16,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498300 99660 100.58 -12638 11024 -23662 -23662 6.4485 9.2643 -1.0109 8.8832e+05 2024-05-19 04:35:53,282 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.381799 Performance: 41.502 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:36:05,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498400 99680 100.46 -12824 11011 -23835 -23835 6.4475 9.2675 -1.0093 8.8849e+05 2024-05-19 04:36:40,875 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.331364 Performance: 41.501 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:36:49,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498500 99700 100.23 -12861 10986 -23847 -23847 6.4482 9.273 -1.0089 8.8865e+05 2024-05-19 04:37:24,848 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.340308 Performance: 41.501 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:37:31,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498600 99720 100.05 -12691 10966 -23657 -23657 6.4477 9.2793 -1.0071 8.8886e+05 2024-05-19 04:38:05,694 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.334852 Performance: 41.501 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:38:11,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498700 99740 99.886 -12734 10948 -23682 -23682 6.4471 9.2825 -1.0049 8.8904e+05 2024-05-19 04:38:46,616 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.326636 Performance: 41.501 ns/day 0.578 hours/ns 2.402 steps/s 2024-05-19 04:39:15,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498800 99760 100.26 -12879 10989 -23868 -23868 6.4485 9.2876 -1.0031 8.8922e+05 2024-05-19 04:39:50,019 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.346571 Performance: 41.497 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:39:58,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498900 99780 98.423 -13086 10787 -23873 -23873 6.4491 9.2914 -1.0038 8.8941e+05 2024-05-19 04:40:33,218 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.351454 Performance: 41.496 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:40:37,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499000 99800 100.94 -12818 11063 -23881 -23881 6.4487 9.2947 -1.0025 8.8959e+05 2024-05-19 04:41:13,497 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.338295 Performance: 41.497 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:41:20,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499100 99820 100.73 -12765 11040 -23805 -23805 6.4479 9.2973 -1.0001 8.8981e+05 2024-05-19 04:41:53,664 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.327913 Performance: 41.497 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:42:12,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499200 99840 100.12 -12907 10974 -23881 -23881 6.4476 9.3031 -0.99798 8.8997e+05 2024-05-19 04:42:49,384 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.349654 Performance: 41.494 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:42:57,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499300 99860 99.602 -12863 10917 -23780 -23780 6.4474 9.3084 -0.99693 8.9015e+05 2024-05-19 04:43:33,783 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.363017 Performance: 41.494 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:43:41,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 99.704 -13094 10928 -24022 -24022 6.4472 9.3103 -0.99661 8.903e+05 2024-05-19 04:44:15,529 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.352707 Performance: 41.494 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:44:19,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 101.39 -12727 11113 -23840 -23840 6.4447 9.3147 -0.99631 8.905e+05 2024-05-19 04:44:56,427 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.352398 Performance: 41.494 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:45:06,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 99.051 -13035 10856 -23891 -23891 6.4458 9.318 -0.99693 8.9069e+05 2024-05-19 04:45:40,648 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.363564 Performance: 41.493 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:45:51,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499700 99940 100.09 -12880 10970 -23850 -23850 6.4454 9.3221 -0.99585 8.9087e+05 2024-05-19 04:46:26,799 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.356404 Performance: 41.492 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:46:35,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 100.97 -13109 11067 -24176 -24176 6.4438 9.3252 -0.99631 8.9101e+05 2024-05-19 04:47:10,232 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.355821 Performance: 41.492 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:47:18,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499900 99980 100.6 -12867 11026 -23893 -23893 6.4422 9.3295 -0.99596 8.9122e+05 2024-05-19 04:47:52,408 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.352760 Performance: 41.492 ns/day 0.578 hours/ns 2.401 steps/s 2024-05-19 04:47:56,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500000 1e+05 99.654 -13117 10922 -24039 -24039 6.4436 9.3335 -0.99406 8.914e+05 2024-05-19 04:47:59,048 INFO [main.py:1449]
{rank 0/64} Elapsed time: 2 days 09:51:15.907037 Setup time: 00:00:35.420569 MD loop time: 2 days 09:50:40.486468