2024-05-07 18:14:22,867 INFO [configure_runtime.py:176] {rank 0/128} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 2.1.0 PLEASE READ AND CITE THE REFERENCES BELOW: [1] Ledum, M.; Sen, S.; Li, X.; Carrer, M.; Feng Y.; Cascella, M.; Bore, S. L. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter. J. Chem. Theory Comput. 2023. [2] Ledum, M.; Carrer, M.; Sen, S.; Li, X.; Cascella, M.; Bore, S. L. HyMD: Massively parallel hybrid particle-field molecular dynamics in Python. J. Open Source Softw. 8(84), 4149, 2023. [3] Sen, S.; Ledum, M.; Bore, S. L.; Cascella, M. Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble. J Chem Inf Model 2023, 63(7), 1549-9596. [4] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [5] Pippig, M. PFFT: An extension of FFTW to massively parallel architectures. SIAM J. Sci. Comput. 2013, 35, C213–C236. 2024-05-07 18:14:22,871 INFO [configure_runtime.py:200] {rank 0/128} Attempting to parse config file out_tempseries_test/a=14.67/T=90/config.tomli as .toml 2024-05-07 18:14:22,874 INFO [configure_runtime.py:222] {rank 0/128} Successfully parsed out_tempseries_test/a=14.67/T=90/config.tomli as .toml file 2024-05-07 18:14:22,874 INFO [configure_runtime.py:226] {rank 0/128} Config: /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=90/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [476, 476, 476] sigma: 0 kappa: 1000000 dtype: None box_size: [19.071, 19.071, 19.071] n_print: 100 tau: 0.1 start_temperature: 90 target_temperature: 90 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=90/config.tomli name: None tags: [] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: True coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] self_energy: None type_charges: [] rho0: 8.86 a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj filter_param: [1.1508, 0.1028, -0.6886, 0.2152] command_line_full: /cluster/projects/nn4654k/cascella_group/new_mgcm/HyMD-dev/hymd/__main__.py out_tempseries_test/a=14.67/T=90/config.tomli out_tempseries_test/a=14.67/T=90/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=14.67/T=90 --disable-bonds target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: H H: 1.0 W W: 1.0 2024-05-07 18:14:24,572 WARNING [input_parser.py:712] {rank 0/128} Chi interaction H--H specified in /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=90/config.tomli but no H atoms are present in the specified system (names array) 2024-05-07 18:14:24,590 WARNING [input_parser.py:1051] {rank 0/128} rho0 specified but no barostat,setting rho0 to average density 2024-05-07 18:14:24,590 WARNING [input_parser.py:1152] {rank 0/128} config.n_b not specified.Defaulting to 1 2024-05-07 18:14:24,663 INFO [thermostat.py:36] {rank 0/128} Initialized 8788 velocities, target kinetic energy: 9864.111546197999, actual kinetic energy generated: 9864.111238214493 2024-05-07 18:14:25,606 INFO [main.py:252]
{rank 0/128} pfft-python processor mesh: (8, 16) 2024-05-07 18:14:57,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 90 6016.4 9864.1 -3847.7 -3847.7 0.00011429 0.00026668 -0.00019049 0 2024-05-07 18:14:57,689 INFO [main.py:766]
{rank 0/128} MD step = 1 2024-05-07 18:15:34,567 INFO [main.py:798]
{rank 0/128} MD step = 100 step time: 00:00:00.302416 Performance: 47.325 ns/day 0.507 hours/ns 2.739 steps/s 2024-05-07 18:15:52,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 91.03 2602.1 9977 -7374.9 -7374.9 0.00024287 0.00022858 0.00040002 -51.637 2024-05-07 18:16:29,049 INFO [main.py:798]
{rank 0/128} MD step = 200 step time: 00:00:00.453007 Performance: 38.017 ns/day 0.631 hours/ns 2.200 steps/s 2024-05-07 18:16:50,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 90.145 2051.6 9880.1 -7828.5 -7828.5 0.00036193 0.00030954 0.00040002 -50.543 2024-05-07 18:17:23,346 INFO [main.py:798]
{rank 0/128} MD step = 300 step time: 00:00:00.329972 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-07 18:17:43,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 88.637 1560.9 9714.8 -8153.9 -8153.9 0.00034288 0.00053336 0.00041907 -35.929 2024-05-07 18:18:26,364 INFO [main.py:798]
{rank 0/128} MD step = 400 step time: 00:00:00.368214 Performance: 33.206 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-07 18:18:43,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 89.976 1556.1 9861.5 -8305.4 -8305.4 0.0003524 7.6195e-05 0.0004286 -31.721 2024-05-07 18:19:22,543 INFO [main.py:798]
{rank 0/128} MD step = 500 step time: 00:00:00.288279 Performance: 32.687 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 18:19:41,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 88.78 1342.6 9730.4 -8387.7 -8387.7 0.00032383 0.00017144 0.00040002 -41.079 2024-05-07 18:20:20,399 INFO [main.py:798]
{rank 0/128} MD step = 600 step time: 00:00:00.356673 Performance: 32.181 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 18:20:36,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 91.887 1547.5 10071 -8523.4 -8523.4 0.00024763 0.00047146 0.00050479 12.923 2024-05-07 18:21:15,350 INFO [main.py:798]
{rank 0/128} MD step = 700 step time: 00:00:00.398206 Performance: 32.074 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-07 18:21:27,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 90.136 1413.6 9879 -8465.4 -8465.4 0.00038097 0.00045717 0.0004905 27.655 2024-05-07 18:22:04,198 INFO [main.py:798]
{rank 0/128} MD step = 800 step time: 00:00:00.374500 Performance: 32.452 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 18:22:19,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 89.414 1330.9 9799.8 -8468.9 -8468.9 0.00026192 0.00020954 0.00053336 41.892 2024-05-07 18:22:57,206 INFO [main.py:798]
{rank 0/128} MD step = 900 step time: 00:00:00.373771 Performance: 32.469 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 18:23:18,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 90.345 1502.5 9901.9 -8399.4 -8399.4 0.00030478 0.00055241 0.00032383 77.91 2024-05-07 18:23:57,929 INFO [main.py:798]
{rank 0/128} MD step = 1000 step time: 00:00:00.337201 Performance: 32.018 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-07 18:24:09,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 88.994 1225.8 9753.8 -8528 -8528 0.00024763 0.00049527 0.00051431 94.933 2024-05-07 18:24:47,736 INFO [main.py:798]
{rank 0/128} MD step = 1100 step time: 00:00:00.438836 Performance: 32.244 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 18:25:03,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 91.451 1459 10023 -8564.1 -8564.1 0.00032383 0.00030478 0.00051431 94.292 2024-05-07 18:25:39,657 INFO [main.py:798]
{rank 0/128} MD step = 1200 step time: 00:00:00.396616 Performance: 32.328 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 18:25:53,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 90.63 1334.2 9933.2 -8599 -8599 0.00030478 0.00024763 0.00053336 131.03 2024-05-07 18:26:28,837 INFO [main.py:798]
{rank 0/128} MD step = 1300 step time: 00:00:00.459093 Performance: 32.527 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 18:26:42,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 90.941 1165.1 9967.2 -8802.2 -8802.2 0.00040002 0.00028573 0.00041907 135.43 2024-05-07 18:27:14,505 INFO [main.py:798]
{rank 0/128} MD step = 1400 step time: 00:00:00.320287 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-07 18:27:32,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 89.828 976.7 9845.3 -8868.6 -8868.6 0.00026668 0.00037145 0.00033335 145.58 2024-05-07 18:28:09,402 INFO [main.py:798]
{rank 0/128} MD step = 1500 step time: 00:00:00.390590 Performance: 32.761 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-07 18:28:28,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 89.696 820.5 9830.8 -9010.3 -9010.3 0.00028573 0.00036193 0.00046669 152.89 2024-05-07 18:29:02,527 INFO [main.py:798]
{rank 0/128} MD step = 1600 step time: 00:00:00.339515 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 18:29:32,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 90.754 916.71 9946.7 -9030 -9030 0.00032859 0.00041907 0.00049527 157.25 2024-05-07 18:30:10,548 INFO [main.py:798]
{rank 0/128} MD step = 1700 step time: 00:00:00.370008 Performance: 32.199 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-07 18:30:39,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 90.083 682.49 9873.2 -9190.7 -9190.7 0.00038097 0.00028573 0.00036193 183.17 2024-05-07 18:31:17,090 INFO [main.py:798]
{rank 0/128} MD step = 1800 step time: 00:00:00.341359 Performance: 31.776 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-07 18:31:30,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 88.92 440.38 9745.8 -9305.4 -9305.4 0.00027621 0.00026668 0.00030478 207.6 2024-05-07 18:32:06,151 INFO [main.py:798]
{rank 0/128} MD step = 1900 step time: 00:00:00.333492 Performance: 31.940 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-07 18:32:28,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 89.477 507.71 9806.7 -9299 -9299 0.00040002 0.00026668 0.00043812 223.36 2024-05-07 18:33:07,029 INFO [main.py:798]
{rank 0/128} MD step = 2000 step time: 00:00:00.421928 Performance: 31.741 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 18:33:22,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 89.539 380.34 9813.6 -9433.3 -9433.3 0.00033335 0.00032383 0.00023811 233.79 2024-05-07 18:33:59,276 INFO [main.py:798]
{rank 0/128} MD step = 2100 step time: 00:00:00.388547 Performance: 31.802 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 18:34:15,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 89.331 385.29 9790.8 -9405.5 -9405.5 0.00041907 0.00030478 0.00043812 261.33 2024-05-07 18:34:50,180 INFO [main.py:798]
{rank 0/128} MD step = 2200 step time: 00:00:00.473978 Performance: 31.894 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-07 18:35:11,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 89.891 443.71 9852.1 -9408.4 -9408.4 0.00049527 0.00030478 0.00052384 284.94 2024-05-07 18:35:42,227 INFO [main.py:798]
{rank 0/128} MD step = 2300 step time: 00:00:00.306467 Performance: 31.949 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-07 18:35:59,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 90.403 462.22 9908.3 -9446.1 -9446.1 0.00050479 0.00024763 0.00037145 311.19 2024-05-07 18:36:38,735 INFO [main.py:798]
{rank 0/128} MD step = 2400 step time: 00:00:00.321871 Performance: 31.889 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-07 18:37:17,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 89.423 295.01 9800.9 -9505.8 -9505.8 0.00038097 0.00030478 0.00043812 339.48 2024-05-07 18:37:54,464 INFO [main.py:798]
{rank 0/128} MD step = 2500 step time: 00:00:00.281202 Performance: 31.390 ns/day 0.765 hours/ns 1.817 steps/s 2024-05-07 18:39:07,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 89.943 383.7 9857.8 -9474.1 -9474.1 0.00030478 0.00023811 0.00022858 361.83 2024-05-07 18:39:43,109 INFO [main.py:798]
{rank 0/128} MD step = 2600 step time: 00:00:00.430417 Performance: 30.258 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-07 18:40:02,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 89.715 387.03 9832.9 -9445.9 -9445.9 0.00017144 0.00024763 0.00049527 372.02 2024-05-07 18:40:39,107 INFO [main.py:798]
{rank 0/128} MD step = 2700 step time: 00:00:00.329567 Performance: 30.279 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-07 18:40:57,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 91.05 358.45 9979.2 -9620.8 -9620.8 0.00030478 0.00038097 0.00058099 399.9 2024-05-07 18:41:32,588 INFO [main.py:798]
{rank 0/128} MD step = 2800 step time: 00:00:00.336785 Performance: 30.348 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-07 18:42:01,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 89.712 -83.195 9832.5 -9915.7 -9915.7 0.00022858 0.00026668 0.00041907 392.75 2024-05-07 18:42:37,179 INFO [main.py:798]
{rank 0/128} MD step = 2900 step time: 00:00:00.370864 Performance: 30.208 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-07 18:43:00,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 89.9 -162.39 9853.1 -10016 -10016 0.00025716 0.00028573 0.00043812 429.87 2024-05-07 18:43:42,178 INFO [main.py:798]
{rank 0/128} MD step = 3000 step time: 00:00:00.373289 Performance: 30.071 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-07 18:43:55,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 89.786 -242.11 9840.7 -10083 -10083 0.00033335 0.00036193 0.00030478 456.43 2024-05-07 18:44:37,822 INFO [main.py:798]
{rank 0/128} MD step = 3100 step time: 00:00:00.413559 Performance: 30.102 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-07 18:44:56,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 91.146 -117.01 9989.7 -10107 -10107 0.00023811 0.00015239 0.00041907 480.28 2024-05-07 18:45:27,976 INFO [main.py:798]
{rank 0/128} MD step = 3200 step time: 00:00:00.387331 Performance: 30.221 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-07 18:45:56,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 88.997 -588.08 9754.1 -10342 -10342 0.00038097 0.00028573 0.00049527 492.71 2024-05-07 18:46:30,340 INFO [main.py:798]
{rank 0/128} MD step = 3300 step time: 00:00:00.408081 Performance: 30.138 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-07 18:46:52,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 90.06 -620.39 9870.7 -10491 -10491 0.00014287 0.0003905 0.00050955 517.24 2024-05-07 18:47:24,208 INFO [main.py:798]
{rank 0/128} MD step = 3400 step time: 00:00:00.372580 Performance: 30.192 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-07 18:47:41,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 90.387 -586.92 9906.6 -10494 -10494 0.00020954 0.0004286 0.00048574 534.98 2024-05-07 18:48:15,285 INFO [main.py:798]
{rank 0/128} MD step = 3500 step time: 00:00:00.405157 Performance: 30.285 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-07 18:48:30,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 90.182 -949.88 9884.1 -10834 -10834 0.0003143 0.00029525 0.00043812 559.56 2024-05-07 18:49:04,663 INFO [main.py:798]
{rank 0/128} MD step = 3600 step time: 00:00:00.356257 Performance: 30.399 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-07 18:49:19,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 89.091 -878.04 9764.4 -10642 -10642 0.00034288 0.00026668 0.00040002 589.55 2024-05-07 18:49:56,988 INFO [main.py:798]
{rank 0/128} MD step = 3700 step time: 00:00:00.369537 Performance: 30.464 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-07 18:50:13,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 89.271 -1044 9784.2 -10828 -10828 0.00020954 0.00041907 0.00026668 592.77 2024-05-07 18:50:47,592 INFO [main.py:798]
{rank 0/128} MD step = 3800 step time: 00:00:00.359755 Performance: 30.551 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-07 18:51:09,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 90.081 -1141.3 9873 -11014 -11014 0.00022858 0.00032383 0.00044288 630.05 2024-05-07 18:51:42,502 INFO [main.py:798]
{rank 0/128} MD step = 3900 step time: 00:00:00.350677 Performance: 30.574 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-07 18:51:58,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 89.312 -1368.4 9788.7 -11157 -11157 0.00045717 0.00038097 0.00037145 679.34 2024-05-07 18:52:32,972 INFO [main.py:798]
{rank 0/128} MD step = 4000 step time: 00:00:00.304544 Performance: 30.656 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-07 18:52:55,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 91.248 -1201 10001 -11202 -11202 0.00022858 0.00049527 0.00047622 717.63 2024-05-07 18:53:32,251 INFO [main.py:798]
{rank 0/128} MD step = 4100 step time: 00:00:00.313233 Performance: 30.617 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-07 18:53:51,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 89.779 -1474.3 9839.8 -11314 -11314 0.00028573 0.00028573 0.0004286 718.95 2024-05-07 18:54:30,027 INFO [main.py:798]
{rank 0/128} MD step = 4200 step time: 00:00:00.410538 Performance: 30.600 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-07 18:54:42,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 90.379 -1453 9905.6 -11359 -11359 0.00034288 0.0003524 0.0004286 772.65 2024-05-07 18:55:17,105 INFO [main.py:798]
{rank 0/128} MD step = 4300 step time: 00:00:00.357342 Performance: 30.719 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-07 18:55:33,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 90.645 -1607.5 9934.8 -11542 -11542 0.00038097 0.00022858 0.00051431 793.53 2024-05-07 18:56:10,361 INFO [main.py:798]
{rank 0/128} MD step = 4400 step time: 00:00:00.391344 Performance: 30.756 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-07 18:56:25,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 89.904 -1732.8 9853.6 -11586 -11586 0.00020001 0.00045717 0.00036193 834.33 2024-05-07 18:57:02,810 INFO [main.py:798]
{rank 0/128} MD step = 4500 step time: 00:00:00.374828 Performance: 30.801 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-07 18:57:18,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 89.878 -1972.6 9850.7 -11823 -11823 5.7146e-05 0.00040955 0.00037145 841.98 2024-05-07 18:57:52,033 INFO [main.py:798]
{rank 0/128} MD step = 4600 step time: 00:00:00.416617 Performance: 30.884 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-07 18:58:05,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 89.817 -1974.9 9844 -11819 -11819 0.00026668 0.00040002 0.00051431 894.94 2024-05-07 18:58:37,012 INFO [main.py:798]
{rank 0/128} MD step = 4700 step time: 00:00:00.387666 Performance: 31.013 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-07 18:58:49,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 90.396 -1924.3 9907.5 -11832 -11832 0.00038097 0.00022858 0.00038097 967.03 2024-05-07 18:59:26,207 INFO [main.py:798]
{rank 0/128} MD step = 4800 step time: 00:00:00.284893 Performance: 31.089 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-07 18:59:40,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 91.409 -1822 10019 -11841 -11841 0.00040002 0.00028573 0.00036193 1006.8 2024-05-07 19:00:16,440 INFO [main.py:798]
{rank 0/128} MD step = 4900 step time: 00:00:00.356354 Performance: 31.150 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-07 19:00:42,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 89.797 -1995.5 9841.9 -11837 -11837 0.00034288 0.00026668 0.00030478 1033.8 2024-05-07 19:01:20,186 INFO [main.py:798]
{rank 0/128} MD step = 5000 step time: 00:00:00.370112 Performance: 31.057 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-07 19:01:38,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 90.992 -2094.6 9972.9 -12067 -12067 0.00046669 0.00038097 0.00038097 1066.3 2024-05-07 19:02:15,468 INFO [main.py:798]
{rank 0/128} MD step = 5100 step time: 00:00:00.515929 Performance: 31.061 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-07 19:02:39,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 89.289 -2392.2 9786.1 -12178 -12178 0.00030478 0.00037145 0.00057146 1096.4 2024-05-07 19:03:14,999 INFO [main.py:798]
{rank 0/128} MD step = 5200 step time: 00:00:00.403821 Performance: 31.020 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-07 19:03:33,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 91.161 -2087.6 9991.4 -12079 -12079 0.00030478 0.00041907 0.00034288 1166.9 2024-05-07 19:04:05,145 INFO [main.py:798]
{rank 0/128} MD step = 5300 step time: 00:00:00.343405 Performance: 31.078 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-07 19:04:23,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 1060 91.572 -2021.6 10036 -12058 -12058 0.00038097 0.00028573 0.0003905 1199.5 2024-05-07 19:05:00,984 INFO [main.py:798]
{rank 0/128} MD step = 5400 step time: 00:00:00.380258 Performance: 31.076 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-07 19:05:19,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 1080 91.305 -2177.4 10007 -12185 -12185 0.00045717 0.00030954 0.00038097 1219.2 2024-05-07 19:05:55,397 INFO [main.py:798]
{rank 0/128} MD step = 5500 step time: 00:00:00.380505 Performance: 31.088 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-07 19:06:10,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 88.94 -2385.6 9747.9 -12133 -12133 0.00032383 0.00026668 0.00049527 1272.7 2024-05-07 19:06:49,728 INFO [main.py:798]
{rank 0/128} MD step = 5600 step time: 00:00:00.406488 Performance: 31.100 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-07 19:07:04,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 1120 89.668 -2515.7 9827.8 -12343 -12343 0.00019049 0.00032383 0.00049527 1339.2 2024-05-07 19:07:39,184 INFO [main.py:798]
{rank 0/128} MD step = 5700 step time: 00:00:00.403582 Performance: 31.160 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-07 19:07:56,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 1140 89.046 -2498.6 9759.6 -12258 -12258 0.00017144 0.00026668 0.0003524 1403 2024-05-07 19:08:29,051 INFO [main.py:798]
{rank 0/128} MD step = 5800 step time: 00:00:00.368354 Performance: 31.215 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-07 19:08:44,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 1160 89.817 -2723.7 9844 -12568 -12568 0.00026668 0.00032383 0.00040955 1448.8 2024-05-07 19:09:19,484 INFO [main.py:798]
{rank 0/128} MD step = 5900 step time: 00:00:00.355614 Performance: 31.262 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-07 19:09:38,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 1180 90.378 -2796.7 9905.5 -12702 -12702 0.0003905 0.00026668 0.00024763 1496.1 2024-05-07 19:10:13,223 INFO [main.py:798]
{rank 0/128} MD step = 6000 step time: 00:00:00.436422 Performance: 31.276 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-07 19:10:34,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 90.52 -2914.1 9921.1 -12835 -12835 0.00053336 0.00053336 0.00040002 1512.9 2024-05-07 19:11:10,544 INFO [main.py:798]
{rank 0/128} MD step = 6100 step time: 00:00:00.365774 Performance: 31.257 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-07 19:11:30,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 1220 89.851 -3029.4 9847.8 -12877 -12877 0.0003143 0.00026668 0.00053336 1556.6 2024-05-07 19:12:07,882 INFO [main.py:798]
{rank 0/128} MD step = 6200 step time: 00:00:00.394688 Performance: 31.238 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-07 19:12:32,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 1240 90.432 -2918.3 9911.5 -12830 -12830 0.00018096 0.00041907 0.00032859 1605.9 2024-05-07 19:13:06,384 INFO [main.py:798]
{rank 0/128} MD step = 6300 step time: 00:00:00.371726 Performance: 31.210 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-07 19:13:18,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 1260 88.733 -3244.1 9725.2 -12969 -12969 0.00045717 0.00040002 0.00026668 1660.2 2024-05-07 19:13:55,012 INFO [main.py:798]
{rank 0/128} MD step = 6400 step time: 00:00:00.381694 Performance: 31.269 ns/day 0.768 hours/ns 1.810 steps/s 2024-05-07 19:14:08,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 89.557 -3113.9 9815.6 -12929 -12929 0.0003524 0.00040002 0.00045717 1745.7 2024-05-07 19:14:42,565 INFO [main.py:798]
{rank 0/128} MD step = 6500 step time: 00:00:00.363960 Performance: 31.336 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-07 19:14:59,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 89.839 -3351.3 9846.5 -13198 -13198 0.00011429 0.00019049 0.0003524 1765.6 2024-05-07 19:15:32,606 INFO [main.py:798]
{rank 0/128} MD step = 6600 step time: 00:00:00.373257 Performance: 31.380 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-07 19:15:51,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 1320 90.732 -3197.5 9944.4 -13142 -13142 0.00053336 0.00017144 0.00034288 1833.6 2024-05-07 19:16:26,190 INFO [main.py:798]
{rank 0/128} MD step = 6700 step time: 00:00:00.335266 Performance: 31.393 ns/day 0.765 hours/ns 1.817 steps/s 2024-05-07 19:16:40,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 1340 90.163 -3367.9 9882 -13250 -13250 0.00045717 0.00033097 0.00046669 1882.7 2024-05-07 19:17:16,059 INFO [main.py:798]
{rank 0/128} MD step = 6800 step time: 00:00:00.288270 Performance: 31.436 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-07 19:17:29,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 1360 90.038 -3512.6 9868.3 -13381 -13381 0.00029525 0.00034288 0.00045717 1930.2 2024-05-07 19:18:06,943 INFO [main.py:798]
{rank 0/128} MD step = 6900 step time: 00:00:00.424694 Performance: 31.470 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 19:18:19,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 1380 90.598 -3470.8 9929.6 -13400 -13400 0.00045717 0.00046669 0.00034288 1989.1 2024-05-07 19:18:54,911 INFO [main.py:798]
{rank 0/128} MD step = 7000 step time: 00:00:00.393740 Performance: 31.527 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-07 19:19:07,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 89.754 -3691 9837.2 -13528 -13528 0.00036193 0.00040002 0.00026668 2011 2024-05-07 19:19:40,831 INFO [main.py:798]
{rank 0/128} MD step = 7100 step time: 00:00:00.433384 Performance: 31.599 ns/day 0.760 hours/ns 1.829 steps/s 2024-05-07 19:20:00,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 1420 89.674 -3744.6 9828.4 -13573 -13573 0.00024763 0.00040002 0.00041907 2102.7 2024-05-07 19:20:32,879 INFO [main.py:798]
{rank 0/128} MD step = 7200 step time: 00:00:00.430345 Performance: 31.621 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-07 19:20:45,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 1440 90.673 -3788.4 9937.9 -13726 -13726 0.00030478 0.00030478 0.00036193 2153.4 2024-05-07 19:21:20,966 INFO [main.py:798]
{rank 0/128} MD step = 7300 step time: 00:00:00.336268 Performance: 31.673 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 19:21:31,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 1460 89.043 -4093.7 9759.2 -13853 -13853 0.00013334 0.00022858 0.00038097 2170.1 2024-05-07 19:22:12,018 INFO [main.py:798]
{rank 0/128} MD step = 7400 step time: 00:00:00.307463 Performance: 31.700 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-07 19:22:42,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 1480 89.603 -4070.2 9820.6 -13891 -13891 0.00027621 0.00041907 0.00034288 2229.9 2024-05-07 19:23:18,410 INFO [main.py:798]
{rank 0/128} MD step = 7500 step time: 00:00:00.419560 Performance: 31.608 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-07 19:23:33,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 89.63 -4028.2 9823.5 -13852 -13852 0.00043812 0.00030478 0.00049527 2256.3 2024-05-07 19:24:05,563 INFO [main.py:798]
{rank 0/128} MD step = 7600 step time: 00:00:00.325623 Performance: 31.666 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 19:24:18,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 1520 89.911 -4286.1 9854.4 -14140 -14140 0.00030478 0.00013334 0.00041907 2352.8 2024-05-07 19:24:55,338 INFO [main.py:798]
{rank 0/128} MD step = 7700 step time: 00:00:00.318578 Performance: 31.702 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-07 19:25:10,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 1540 89.054 -4330.7 9760.4 -14091 -14091 0.00025716 0.00028573 0.00057146 2406.8 2024-05-07 19:25:48,128 INFO [main.py:798]
{rank 0/128} MD step = 7800 step time: 00:00:00.325274 Performance: 31.715 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-07 19:26:02,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 1560 89.676 -4363.6 9828.7 -14192 -14192 9.5243e-05 0.00038097 0.00034288 2453.7 2024-05-07 19:26:38,602 INFO [main.py:798]
{rank 0/128} MD step = 7900 step time: 00:00:00.416781 Performance: 31.744 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 19:26:52,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 1580 90.267 -4477.1 9893.4 -14370 -14370 5.7146e-05 0.00044764 0.00026668 2510.7 2024-05-07 19:27:24,923 INFO [main.py:798]
{rank 0/128} MD step = 8000 step time: 00:00:00.354931 Performance: 31.804 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 19:27:42,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 90.422 -4422.4 9910.3 -14333 -14333 0.00016191 0.00030478 0.00049527 2559.1 2024-05-07 19:28:21,046 INFO [main.py:798]
{rank 0/128} MD step = 8100 step time: 00:00:00.293878 Performance: 31.791 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 19:28:34,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 1620 89.546 -4457.9 9814.3 -14272 -14272 0.00020001 0.00032383 0.00030478 2633.1 2024-05-07 19:29:14,353 INFO [main.py:798]
{rank 0/128} MD step = 8200 step time: 00:00:00.329822 Performance: 31.798 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 19:29:34,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 1640 90.814 -4461.5 9953.3 -14415 -14415 0.00034288 0.00030478 0.00057146 2697.5 2024-05-07 19:30:06,379 INFO [main.py:798]
{rank 0/128} MD step = 8300 step time: 00:00:00.319274 Performance: 31.814 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-07 19:30:35,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 1660 89.611 -4669 9821.5 -14490 -14490 0.00034288 0.00037145 0.00031192 2752.9 2024-05-07 19:31:11,641 INFO [main.py:798]
{rank 0/128} MD step = 8400 step time: 00:00:00.282589 Performance: 31.738 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 19:31:26,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 1680 90.272 -4534.8 9894 -14429 -14429 0.00030478 0.00020954 0.00040002 2808 2024-05-07 19:32:04,806 INFO [main.py:798]
{rank 0/128} MD step = 8500 step time: 00:00:00.413608 Performance: 31.747 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 19:32:18,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 90.731 -4497.5 9944.2 -14442 -14442 0.00036193 0.00049527 0.00042383 2863.5 2024-05-07 19:32:51,386 INFO [main.py:798]
{rank 0/128} MD step = 8600 step time: 00:00:00.388285 Performance: 31.800 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 19:33:11,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 90.57 -4609.4 9926.6 -14536 -14536 0.00027621 0.00028573 0.00032383 2948.6 2024-05-07 19:33:41,689 INFO [main.py:798]
{rank 0/128} MD step = 8700 step time: 00:00:00.306335 Performance: 31.828 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-07 19:34:03,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 1740 89.248 -5085.8 9781.7 -14868 -14868 0.00038097 0.00040002 0.00029525 2996.1 2024-05-07 19:34:37,171 INFO [main.py:798]
{rank 0/128} MD step = 8800 step time: 00:00:00.300216 Performance: 31.820 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-07 19:34:51,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 1760 88.855 -5003 9738.6 -14742 -14742 0.00030478 0.00034288 0.00034288 3077.4 2024-05-07 19:35:27,256 INFO [main.py:798]
{rank 0/128} MD step = 8900 step time: 00:00:00.332296 Performance: 31.847 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-07 19:35:41,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 1780 90.816 -4939.9 9953.5 -14893 -14893 0.00055241 0.00059051 0.00032383 3117 2024-05-07 19:36:19,135 INFO [main.py:798]
{rank 0/128} MD step = 9000 step time: 00:00:00.424745 Performance: 31.863 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-07 19:36:30,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 89.041 -5037.1 9759 -14796 -14796 0.0004286 0.00025716 0.00028097 3191.4 2024-05-07 19:37:01,915 INFO [main.py:798]
{rank 0/128} MD step = 9100 step time: 00:00:00.400552 Performance: 31.937 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-07 19:37:14,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 1820 89.285 -5167.5 9785.7 -14953 -14953 0.00041907 0.00049527 0.00028573 3245 2024-05-07 19:37:45,635 INFO [main.py:798]
{rank 0/128} MD step = 9200 step time: 00:00:00.314905 Performance: 32.004 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-07 19:37:56,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 1840 90.721 -4889 9943.1 -14832 -14832 0.00020954 0.00057146 0.00021906 3346.2 2024-05-07 19:38:34,722 INFO [main.py:798]
{rank 0/128} MD step = 9300 step time: 00:00:00.313218 Performance: 32.035 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-07 19:38:45,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 1860 89.996 -5340.2 9863.6 -15204 -15204 0.00036193 0.00028573 0.0004905 3356.2 2024-05-07 19:39:22,602 INFO [main.py:798]
{rank 0/128} MD step = 9400 step time: 00:00:00.316398 Performance: 32.073 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-07 19:39:34,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 1880 88.439 -5644.2 9693 -15337 -15337 0.00016191 0.00030478 0.00038097 3436.7 2024-05-07 19:40:09,952 INFO [main.py:798]
{rank 0/128} MD step = 9500 step time: 00:00:00.388872 Performance: 32.114 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-07 19:40:21,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 90.047 -5414 9869.3 -15283 -15283 0.00028573 0.00028573 0.00032383 3524.8 2024-05-07 19:40:54,724 INFO [main.py:798]
{rank 0/128} MD step = 9600 step time: 00:00:00.352648 Performance: 32.171 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 19:41:06,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 1920 89.946 -5696.3 9858.2 -15555 -15555 0.00030478 0.0004286 0.0004286 3570.4 2024-05-07 19:41:41,583 INFO [main.py:798]
{rank 0/128} MD step = 9700 step time: 00:00:00.268106 Performance: 32.213 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 19:41:54,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 1940 91.059 -5382.2 9980.2 -15362 -15362 0.00034288 0.00046669 0.00041907 3676.7 2024-05-07 19:42:33,313 INFO [main.py:798]
{rank 0/128} MD step = 9800 step time: 00:00:00.280098 Performance: 32.225 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 19:42:46,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 1960 89.572 -5541.6 9817.2 -15359 -15359 0.00028573 0.00032383 0.00045717 3735.4 2024-05-07 19:43:26,601 INFO [main.py:798]
{rank 0/128} MD step = 9900 step time: 00:00:00.382380 Performance: 32.227 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 19:43:38,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 91.465 -5371.7 10025 -15396 -15396 0.00022858 0.00029525 0.00051431 3829.9 2024-05-07 19:44:15,447 INFO [main.py:798]
{rank 0/128} MD step = 10000 step time: 00:00:00.384972 Performance: 32.256 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 19:44:27,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 90.59 -5443.3 9928.8 -15372 -15372 0.00028573 0.00026668 0.00043812 3960.3 2024-05-07 19:45:02,037 INFO [main.py:798]
{rank 0/128} MD step = 10100 step time: 00:00:00.393238 Performance: 32.297 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 19:45:16,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 2020 90.35 -5692.7 9902.5 -15595 -15595 0.00037145 0.00026668 0.00041907 3986.8 2024-05-07 19:45:51,076 INFO [main.py:798]
{rank 0/128} MD step = 10200 step time: 00:00:00.401111 Performance: 32.324 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 19:46:05,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 2040 88.867 -5873 9739.9 -15613 -15613 0.00026668 0.00032383 0.00030478 4051 2024-05-07 19:46:39,080 INFO [main.py:798]
{rank 0/128} MD step = 10300 step time: 00:00:00.348378 Performance: 32.356 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 19:46:52,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 2060 90.182 -5845.8 9884.1 -15730 -15730 0.00036193 0.00041907 0.00057146 4143.6 2024-05-07 19:47:27,692 INFO [main.py:798]
{rank 0/128} MD step = 10400 step time: 00:00:00.313799 Performance: 32.384 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 19:47:39,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 2080 89.371 -5855.7 9795.2 -15651 -15651 0.00033335 0.00028573 0.00044288 4230.8 2024-05-07 19:48:14,957 INFO [main.py:798]
{rank 0/128} MD step = 10500 step time: 00:00:00.317895 Performance: 32.419 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 19:48:25,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 91.199 -5748.1 9995.5 -15744 -15744 0.00020001 0.00043812 0.00034288 4319 2024-05-07 19:49:03,730 INFO [main.py:798]
{rank 0/128} MD step = 10600 step time: 00:00:00.345686 Performance: 32.445 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 19:49:18,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 2120 90.686 -5916.2 9939.4 -15856 -15856 0.00030478 0.00030478 0.00036193 4348.8 2024-05-07 19:49:55,933 INFO [main.py:798]
{rank 0/128} MD step = 10700 step time: 00:00:00.421030 Performance: 32.451 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 19:50:09,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 2140 89.869 -6070.8 9849.8 -15921 -15921 0.00034288 0.00013334 0.00026668 4425.6 2024-05-07 19:50:40,963 INFO [main.py:798]
{rank 0/128} MD step = 10800 step time: 00:00:00.388918 Performance: 32.497 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-07 19:50:52,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 2160 90.761 -5883.3 9947.5 -15831 -15831 0.00038097 0.00026668 0.00045717 4509.6 2024-05-07 19:51:26,761 INFO [main.py:798]
{rank 0/128} MD step = 10900 step time: 00:00:00.275692 Performance: 32.539 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 19:51:37,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 89.342 -6252.4 9792 -16044 -16044 0.00030478 0.00015239 0.00041907 4581.1 2024-05-07 19:52:17,818 INFO [main.py:798]
{rank 0/128} MD step = 11000 step time: 00:00:00.340182 Performance: 32.550 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 19:52:27,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 90.762 -6278.7 9947.7 -16226 -16226 0.00038097 0.00030478 0.00034288 4670.8 2024-05-07 19:53:05,576 INFO [main.py:798]
{rank 0/128} MD step = 11100 step time: 00:00:00.425796 Performance: 32.580 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 19:53:17,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 2220 90.268 -6314.6 9893.5 -16208 -16208 0.00044764 0.00029525 0.00038097 4729.9 2024-05-07 19:53:50,468 INFO [main.py:798]
{rank 0/128} MD step = 11200 step time: 00:00:00.396911 Performance: 32.624 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 19:54:04,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 90.643 -6205.4 9934.5 -16140 -16140 0.00038097 0.00041907 0.00047622 4825.1 2024-05-07 19:54:35,946 INFO [main.py:798]
{rank 0/128} MD step = 11300 step time: 00:00:00.330836 Performance: 32.665 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 19:54:47,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 2260 90.464 -6440.1 9914.9 -16355 -16355 0.00030478 0.00040955 0.00041907 4909.3 2024-05-07 19:55:24,314 INFO [main.py:798]
{rank 0/128} MD step = 11400 step time: 00:00:00.309035 Performance: 32.690 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 19:55:52,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 2280 89.696 -6452.4 9830.8 -16283 -16283 0.00030478 0.00043812 0.00053336 4992 2024-05-07 19:56:28,106 INFO [main.py:798]
{rank 0/128} MD step = 11500 step time: 00:00:00.345758 Performance: 32.631 ns/day 0.735 hours/ns 1.888 steps/s 2024-05-07 19:56:40,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 89.275 -6540.4 9784.7 -16325 -16325 0.00036193 0.00030478 0.00034288 5087.3 2024-05-07 19:57:16,713 INFO [main.py:798]
{rank 0/128} MD step = 11600 step time: 00:00:00.459643 Performance: 32.654 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 19:57:30,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 2320 89.032 -6583.2 9758 -16341 -16341 0.00038097 0.00022858 0.00053336 5189.1 2024-05-07 19:58:05,453 INFO [main.py:798]
{rank 0/128} MD step = 11700 step time: 00:00:00.404161 Performance: 32.676 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-07 19:58:21,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 90.85 -6387.9 9957.3 -16345 -16345 0.00045717 0.00036907 0.00040955 5253 2024-05-07 19:58:55,654 INFO [main.py:798]
{rank 0/128} MD step = 11800 step time: 00:00:00.377318 Performance: 32.690 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 19:59:06,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 89.629 -6429.4 9823.5 -16253 -16253 0.00041907 0.00024763 0.00055241 5338.7 2024-05-07 19:59:38,978 INFO [main.py:798]
{rank 0/128} MD step = 11900 step time: 00:00:00.383492 Performance: 32.740 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 19:59:55,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 2380 90.212 -6372.1 9887.4 -16259 -16259 0.00019049 0.00024763 0.00040002 5409.4 2024-05-07 20:00:30,504 INFO [main.py:798]
{rank 0/128} MD step = 12000 step time: 00:00:00.297759 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 20:00:42,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 89.854 -6540.8 9848.1 -16389 -16389 0.00030478 0.00026668 0.00038097 5483.7 2024-05-07 20:01:20,816 INFO [main.py:798]
{rank 0/128} MD step = 12100 step time: 00:00:00.324510 Performance: 32.759 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-07 20:01:31,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 2420 89.673 -6684.7 9828.3 -16513 -16513 0.00044764 0.00022858 0.00043812 5576.1 2024-05-07 20:02:11,693 INFO [main.py:798]
{rank 0/128} MD step = 12200 step time: 00:00:00.361354 Performance: 32.769 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-07 20:02:23,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 2440 90.996 -6628.6 9973.3 -16602 -16602 0.00040955 0.00030478 0.00034288 5650.5 2024-05-07 20:02:59,449 INFO [main.py:798]
{rank 0/128} MD step = 12300 step time: 00:00:00.407017 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-07 20:03:11,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 2460 89.661 -6722.3 9826.9 -16549 -16549 0.00037145 0.00027621 0.00038097 5746.9 2024-05-07 20:03:47,418 INFO [main.py:798]
{rank 0/128} MD step = 12400 step time: 00:00:00.431914 Performance: 32.817 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-07 20:03:59,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 89.483 -6999.8 9807.5 -16807 -16807 0.00043812 0.00026668 0.00048574 5754.1 2024-05-07 20:04:32,956 INFO [main.py:798]
{rank 0/128} MD step = 12500 step time: 00:00:00.423215 Performance: 32.853 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-07 20:04:44,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 88.777 -6932.6 9730.1 -16663 -16663 0.00017144 0.00033335 0.00029525 5894.7 2024-05-07 20:05:18,807 INFO [main.py:798]
{rank 0/128} MD step = 12600 step time: 00:00:00.363045 Performance: 32.886 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-07 20:05:29,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 2520 89.557 -6737.6 9815.5 -16553 -16553 0.00030478 0.00026668 0.00032383 5975.6 2024-05-07 20:06:05,297 INFO [main.py:798]
{rank 0/128} MD step = 12700 step time: 00:00:00.288941 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-07 20:06:14,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 2540 90.56 -6679.2 9925.5 -16605 -16605 0.00022858 0.00030478 0.00047622 6053 2024-05-07 20:06:54,575 INFO [main.py:798]
{rank 0/128} MD step = 12800 step time: 00:00:00.382910 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-07 20:07:06,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 90.564 -6741 9926 -16667 -16667 0.00015239 0.00030478 0.00049527 6120.8 2024-05-07 20:07:40,873 INFO [main.py:798]
{rank 0/128} MD step = 12900 step time: 00:00:00.411449 Performance: 32.962 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-07 20:07:52,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 2580 90.756 -6895.7 9946.9 -16843 -16843 0.00028573 0.00024763 0.00047622 6180.4 2024-05-07 20:08:29,816 INFO [main.py:798]
{rank 0/128} MD step = 13000 step time: 00:00:00.366781 Performance: 32.979 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-07 20:08:41,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 89.755 -7179 9837.2 -17016 -17016 0.00028573 0.00032383 0.00040002 6229.2 2024-05-07 20:09:17,096 INFO [main.py:798]
{rank 0/128} MD step = 13100 step time: 00:00:00.354372 Performance: 33.004 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 20:09:31,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 2620 91.018 -7072.5 9975.7 -17048 -17048 0.00020954 0.00040002 0.00047622 6329.2 2024-05-07 20:10:08,250 INFO [main.py:798]
{rank 0/128} MD step = 13200 step time: 00:00:00.373617 Performance: 33.009 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 20:10:21,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 2640 89.561 -7117.1 9816 -16933 -16933 0.00038097 0.00030478 0.00034288 6442.1 2024-05-07 20:10:56,195 INFO [main.py:798]
{rank 0/128} MD step = 13300 step time: 00:00:00.382191 Performance: 33.030 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 20:11:13,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 2660 89.99 -7222.7 9863 -17086 -17086 0.00034288 0.00038097 0.00038097 6508.5 2024-05-07 20:11:43,523 INFO [main.py:798]
{rank 0/128} MD step = 13400 step time: 00:00:00.335353 Performance: 33.054 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 20:11:58,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 88.833 -7326.7 9736.2 -17063 -17063 0.00022858 0.00023811 0.00038097 6593.6 2024-05-07 20:12:33,441 INFO [main.py:798]
{rank 0/128} MD step = 13500 step time: 00:00:00.356898 Performance: 33.065 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 20:12:47,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 91.235 -7082.8 9999.4 -17082 -17082 0.00033335 0.00038097 0.00038097 6649 2024-05-07 20:13:23,318 INFO [main.py:798]
{rank 0/128} MD step = 13600 step time: 00:00:00.285024 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 20:13:37,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 2720 89.381 -7229.6 9796.3 -17026 -17026 0.00034288 0.00025716 0.00036193 6757.5 2024-05-07 20:14:13,297 INFO [main.py:798]
{rank 0/128} MD step = 13700 step time: 00:00:00.271944 Performance: 33.086 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 20:14:28,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 2740 89.121 -7386 9767.8 -17154 -17154 0.00019049 0.00040002 0.00049527 6807.4 2024-05-07 20:15:07,102 INFO [main.py:798]
{rank 0/128} MD step = 13800 step time: 00:00:00.269913 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 20:15:24,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 90.701 -7104.1 9941 -17045 -17045 0.00019049 0.00011429 0.00038097 6892.5 2024-05-07 20:16:03,655 INFO [main.py:798]
{rank 0/128} MD step = 13900 step time: 00:00:00.275751 Performance: 33.060 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 20:16:20,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 89.226 -7489.5 9779.3 -17269 -17269 0.00023811 0.00026668 0.00036193 6972.3 2024-05-07 20:16:55,299 INFO [main.py:798]
{rank 0/128} MD step = 14000 step time: 00:00:00.304878 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 20:17:10,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 89.623 -7476.1 9822.8 -17299 -17299 0.00020954 0.00034288 0.00040002 7088.5 2024-05-07 20:17:47,517 INFO [main.py:798]
{rank 0/128} MD step = 14100 step time: 00:00:00.298416 Performance: 33.063 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 20:18:01,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 2820 89.099 -7550 9765.3 -17315 -17315 0.00020001 0.00026668 0.0003905 7167.6 2024-05-07 20:18:39,925 INFO [main.py:798]
{rank 0/128} MD step = 14200 step time: 00:00:00.329104 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 20:18:51,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 89.615 -7506.2 9821.9 -17328 -17328 0.00036193 0.00027621 0.00051431 7237.7 2024-05-07 20:19:28,907 INFO [main.py:798]
{rank 0/128} MD step = 14300 step time: 00:00:00.370107 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 20:19:41,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 2860 89.017 -7637.4 9756.4 -17394 -17394 0.00024763 0.00041907 0.00036193 7326.1 2024-05-07 20:20:19,853 INFO [main.py:798]
{rank 0/128} MD step = 14400 step time: 00:00:00.370958 Performance: 33.082 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-07 20:20:35,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 2880 89.502 -7565.8 9809.5 -17375 -17375 0.00043812 0.00019049 0.00041907 7455.6 2024-05-07 20:21:04,948 INFO [main.py:798]
{rank 0/128} MD step = 14500 step time: 00:00:00.376025 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 20:21:17,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 89.301 -7728.2 9787.5 -17516 -17516 0.00020001 0.00044764 0.00027621 7526.3 2024-05-07 20:21:54,900 INFO [main.py:798]
{rank 0/128} MD step = 14600 step time: 00:00:00.475947 Performance: 33.123 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-07 20:22:05,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 2920 90.747 -7495.4 9946 -17441 -17441 0.00054289 0.00019049 0.00045717 7618.8 2024-05-07 20:22:41,967 INFO [main.py:798]
{rank 0/128} MD step = 14700 step time: 00:00:00.316779 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-07 20:22:53,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 2940 90.101 -7633.6 9875.2 -17509 -17509 0.00041907 0.00034288 0.00052384 7715.8 2024-05-07 20:23:29,721 INFO [main.py:798]
{rank 0/128} MD step = 14800 step time: 00:00:00.327337 Performance: 33.164 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-07 20:23:47,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 2960 88.593 -7937.5 9709.9 -17647 -17647 0.00045717 0.00041907 0.00034288 7803.1 2024-05-07 20:24:24,370 INFO [main.py:798]
{rank 0/128} MD step = 14900 step time: 00:00:00.314965 Performance: 33.153 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-07 20:24:44,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 90.283 -7725.2 9895.2 -17620 -17620 0.00014287 0.00027621 0.0004286 7886.7 2024-05-07 20:25:22,861 INFO [main.py:798]
{rank 0/128} MD step = 15000 step time: 00:00:00.412364 Performance: 33.126 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-07 20:25:36,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 89.059 -7688.6 9761 -17450 -17450 0.00040002 3.8097e-05 0.00024763 8016.9 2024-05-07 20:26:12,358 INFO [main.py:798]
{rank 0/128} MD step = 15100 step time: 00:00:00.395368 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-07 20:26:28,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 3020 88.794 -7991.5 9731.9 -17723 -17723 0.00030478 0.00015239 0.00014287 8074.6 2024-05-07 20:27:05,082 INFO [main.py:798]
{rank 0/128} MD step = 15200 step time: 00:00:00.413635 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-07 20:27:20,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 3040 90.742 -7587.6 9945.5 -17533 -17533 0.00044764 0.00028573 0.00030478 8151.2 2024-05-07 20:27:55,122 INFO [main.py:798]
{rank 0/128} MD step = 15300 step time: 00:00:00.354886 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-07 20:28:25,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 3060 89.867 -7718.2 9849.5 -17568 -17568 0.00051431 0.00030478 0.00030478 8231.2 2024-05-07 20:29:02,583 INFO [main.py:798]
{rank 0/128} MD step = 15400 step time: 00:00:00.395204 Performance: 33.081 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 20:29:19,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 3080 90.351 -7771.1 9902.6 -17674 -17674 0.00034288 0.00022858 0.00026668 8333.4 2024-05-07 20:29:54,155 INFO [main.py:798]
{rank 0/128} MD step = 15500 step time: 00:00:00.357183 Performance: 33.083 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 20:30:10,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 90.225 -7834.2 9888.7 -17723 -17723 0.00026668 0.00034288 0.00028573 8436.2 2024-05-07 20:30:41,945 INFO [main.py:798]
{rank 0/128} MD step = 15600 step time: 00:00:00.335219 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 20:31:04,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 3120 90.159 -7717.2 9881.6 -17599 -17599 0.00028573 0.00030478 0.00051431 8515.2 2024-05-07 20:31:39,618 INFO [main.py:798]
{rank 0/128} MD step = 15700 step time: 00:00:00.391792 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 20:31:55,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 3140 89.398 -7978.1 9798.1 -17776 -17776 0.00045717 0.00024763 0.00043812 8620.7 2024-05-07 20:32:31,012 INFO [main.py:798]
{rank 0/128} MD step = 15800 step time: 00:00:00.392581 Performance: 33.083 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 20:32:45,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 3160 88.972 -8037.2 9751.4 -17789 -17789 0.0002143 0.00026668 0.00038097 8703.5 2024-05-07 20:33:21,312 INFO [main.py:798]
{rank 0/128} MD step = 15900 step time: 00:00:00.429662 Performance: 33.090 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 20:33:36,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 3180 90.12 -7954.5 9877.2 -17832 -17832 0.00030478 0.00028573 0.00049527 8796.8 2024-05-07 20:34:12,689 INFO [main.py:798]
{rank 0/128} MD step = 16000 step time: 00:00:00.398787 Performance: 33.094 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 20:34:29,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 90.339 -7876.1 9901.2 -17777 -17777 0.00036193 0.00044764 0.00038097 8892.4 2024-05-07 20:35:03,728 INFO [main.py:798]
{rank 0/128} MD step = 16100 step time: 00:00:00.425864 Performance: 33.098 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 20:35:19,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 3220 89.738 -7933.4 9835.4 -17769 -17769 0.0004286 0.00022858 0.00049527 8999.6 2024-05-07 20:35:55,265 INFO [main.py:798]
{rank 0/128} MD step = 16200 step time: 00:00:00.467097 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 20:36:12,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 3240 91.149 -8104.9 9990 -18095 -18095 0.00026668 0.00032383 0.00045717 9084.5 2024-05-07 20:36:47,242 INFO [main.py:798]
{rank 0/128} MD step = 16300 step time: 00:00:00.410185 Performance: 33.102 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 20:37:02,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 90.518 -8083.1 9920.9 -18004 -18004 0.00041907 0.00036193 0.00055241 9214.5 2024-05-07 20:37:36,300 INFO [main.py:798]
{rank 0/128} MD step = 16400 step time: 00:00:00.361591 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 20:37:51,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 3280 89.671 -8193.3 9828.1 -18021 -18021 0.00041907 0.00022858 0.00034288 9295.7 2024-05-07 20:38:32,292 INFO [main.py:798]
{rank 0/128} MD step = 16500 step time: 00:00:00.287710 Performance: 33.099 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 20:38:47,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 89.87 -8009.5 9849.9 -17859 -17859 0.00026192 0.00038097 0.00038097 9402 2024-05-07 20:39:26,057 INFO [main.py:798]
{rank 0/128} MD step = 16600 step time: 00:00:00.316819 Performance: 33.093 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 20:39:42,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 89.446 -8137.3 9803.4 -17941 -17941 0.0003905 0.00047622 0.00030478 9482.3 2024-05-07 20:40:22,772 INFO [main.py:798]
{rank 0/128} MD step = 16700 step time: 00:00:00.380134 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 20:40:35,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 3340 89.11 -8142.8 9766.6 -17909 -17909 0.00045717 0.00038097 0.00030478 9602.2 2024-05-07 20:41:13,485 INFO [main.py:798]
{rank 0/128} MD step = 16800 step time: 00:00:00.365715 Performance: 33.082 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-07 20:41:25,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 3360 90.455 -8095.7 9914 -18010 -18010 0.00032383 0.00040002 0.00051431 9690.6 2024-05-07 20:42:00,920 INFO [main.py:798]
{rank 0/128} MD step = 16900 step time: 00:00:00.384550 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 20:42:15,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 88.897 -8209 9743.2 -17952 -17952 0.00026668 0.0003524 0.00035716 9782.2 2024-05-07 20:42:47,931 INFO [main.py:798]
{rank 0/128} MD step = 17000 step time: 00:00:00.334271 Performance: 33.119 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-07 20:43:05,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 90.947 -8084.9 9967.9 -18053 -18053 0.00049527 0.00032383 0.00038097 9897.8 2024-05-07 20:43:41,943 INFO [main.py:798]
{rank 0/128} MD step = 17100 step time: 00:00:00.368668 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 20:44:04,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 3420 90.928 -8062.9 9965.8 -18029 -18029 0.00041907 0.00036193 0.00040002 10003 2024-05-07 20:44:44,260 INFO [main.py:798]
{rank 0/128} MD step = 17200 step time: 00:00:00.420807 Performance: 33.075 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 20:45:16,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 88.471 -8252.7 9696.5 -17949 -17949 0.0004286 0.00036193 0.00045241 10112 2024-05-07 20:45:52,858 INFO [main.py:798]
{rank 0/128} MD step = 17300 step time: 00:00:00.300324 Performance: 33.016 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 20:46:09,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 90.948 -8164.1 9968 -18132 -18132 0.00022858 0.00026668 0.00024763 10158 2024-05-07 20:46:40,995 INFO [main.py:798]
{rank 0/128} MD step = 17400 step time: 00:00:00.296419 Performance: 33.031 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-07 20:46:56,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 3480 88.955 -8342.6 9749.6 -18092 -18092 0.00038097 0.00030478 0.00043812 10287 2024-05-07 20:47:31,250 INFO [main.py:798]
{rank 0/128} MD step = 17500 step time: 00:00:00.289490 Performance: 33.038 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-07 20:47:45,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 89.166 -8050.6 9772.7 -17823 -17823 0.00043812 0.00040002 0.00041907 10475 2024-05-07 20:48:23,363 INFO [main.py:798]
{rank 0/128} MD step = 17600 step time: 00:00:00.265902 Performance: 33.039 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-07 20:48:43,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 3520 89.998 -7859.9 9863.9 -17724 -17724 0.00045717 0.00030478 0.00028573 10557 2024-05-07 20:49:21,160 INFO [main.py:798]
{rank 0/128} MD step = 17700 step time: 00:00:00.315924 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 20:49:40,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 3540 90.019 -8047.1 9866.2 -17913 -17913 0.00030954 0.00038097 0.00049527 10601 2024-05-07 20:50:20,271 INFO [main.py:798]
{rank 0/128} MD step = 17800 step time: 00:00:00.294664 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-07 20:50:38,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 3560 89.726 -8164.3 9834.1 -17998 -17998 0.00024763 0.00040955 0.00040955 10708 2024-05-07 20:51:17,597 INFO [main.py:798]
{rank 0/128} MD step = 17900 step time: 00:00:00.316970 Performance: 32.978 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-07 20:51:32,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 89.804 -8151.4 9842.6 -17994 -17994 0.00026192 0.00030478 0.00043812 10792 2024-05-07 20:52:08,363 INFO [main.py:798]
{rank 0/128} MD step = 18000 step time: 00:00:00.364710 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-07 20:52:26,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 92.284 -7722.4 10114 -17837 -17837 0.00022858 0.00028573 0.00049527 10912 2024-05-07 20:52:56,684 INFO [main.py:798]
{rank 0/128} MD step = 18100 step time: 00:00:00.310680 Performance: 32.998 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 20:53:19,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 3620 90.497 -7987.1 9918.5 -17906 -17906 0.00024763 0.00019049 0.00026668 10985 2024-05-07 20:53:54,837 INFO [main.py:798]
{rank 0/128} MD step = 18200 step time: 00:00:00.318888 Performance: 32.978 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-07 20:54:07,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 3640 89.86 -7990 9848.8 -17839 -17839 0.00025716 0.00030478 0.00030478 11086 2024-05-07 20:54:44,024 INFO [main.py:798]
{rank 0/128} MD step = 18300 step time: 00:00:00.321437 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-07 20:55:00,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 3660 89.928 -7950 9856.2 -17806 -17806 0.00034288 0.00046669 0.00053336 11175 2024-05-07 20:55:34,815 INFO [main.py:798]
{rank 0/128} MD step = 18400 step time: 00:00:00.375820 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-07 20:55:57,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 3680 90.221 -8130.9 9888.4 -18019 -18019 0.00030478 0.00020954 0.00038097 11251 2024-05-07 20:56:36,066 INFO [main.py:798]
{rank 0/128} MD step = 18500 step time: 00:00:00.297081 Performance: 32.964 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-07 20:56:46,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 88.741 -8229.5 9726.2 -17956 -17956 0.00030478 0.00025716 0.00041907 11400 2024-05-07 20:57:24,908 INFO [main.py:798]
{rank 0/128} MD step = 18600 step time: 00:00:00.332958 Performance: 32.976 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-07 20:57:39,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 3720 90.477 -8145.4 9916.4 -18062 -18062 0.00021906 0.00026668 0.00040002 11484 2024-05-07 20:58:13,343 INFO [main.py:798]
{rank 0/128} MD step = 18700 step time: 00:00:00.406387 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-07 20:58:26,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 3740 90.525 -8045.9 9921.7 -17968 -17968 0.00038097 0.00030478 0.00053336 11575 2024-05-07 20:58:59,820 INFO [main.py:798]
{rank 0/128} MD step = 18800 step time: 00:00:00.389445 Performance: 33.009 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 20:59:14,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 3760 89.533 -8109.8 9812.9 -17923 -17923 0.00032383 0.00036193 0.00040002 11706 2024-05-07 20:59:47,567 INFO [main.py:798]
{rank 0/128} MD step = 18900 step time: 00:00:00.317773 Performance: 33.025 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 21:00:05,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 3780 89.867 -8190.6 9849.5 -18040 -18040 0.00022858 0.00045717 0.00057146 11822 2024-05-07 21:00:37,027 INFO [main.py:798]
{rank 0/128} MD step = 19000 step time: 00:00:00.290058 Performance: 33.034 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-07 21:00:58,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 89.973 -8318.4 9861.1 -18180 -18180 0.00024763 0.00038097 0.00027621 11886 2024-05-07 21:01:34,352 INFO [main.py:798]
{rank 0/128} MD step = 19100 step time: 00:00:00.311698 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 21:01:59,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 90.302 -8257.2 9897.2 -18154 -18154 0.00028573 0.00034288 0.00028573 12023 2024-05-07 21:02:35,628 INFO [main.py:798]
{rank 0/128} MD step = 19200 step time: 00:00:00.344080 Performance: 32.988 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-07 21:02:50,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 3840 89.077 -8131 9762.9 -17894 -17894 0.00028573 0.00026668 0.00049527 12108 2024-05-07 21:03:29,404 INFO [main.py:798]
{rank 0/128} MD step = 19300 step time: 00:00:00.461741 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-07 21:03:41,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 89.145 -8150.3 9770.4 -17921 -17921 0.00030478 0.00032383 0.00030478 12231 2024-05-07 21:04:17,324 INFO [main.py:798]
{rank 0/128} MD step = 19400 step time: 00:00:00.388321 Performance: 32.998 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 21:04:35,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 3880 89.393 -8214.3 9797.6 -18012 -18012 0.00022858 0.00041907 0.00022858 12301 2024-05-07 21:05:07,761 INFO [main.py:798]
{rank 0/128} MD step = 19500 step time: 00:00:00.405603 Performance: 33.004 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 21:05:20,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 88.94 -8275.1 9748 -18023 -18023 0.00037145 0.00060956 0.00041907 12387 2024-05-07 21:05:53,190 INFO [main.py:798]
{rank 0/128} MD step = 19600 step time: 00:00:00.365454 Performance: 33.027 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 21:06:10,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 3920 90.383 -8007.6 9906.1 -17914 -17914 0.00040002 0.00044764 0.00023811 12463 2024-05-07 21:06:42,894 INFO [main.py:798]
{rank 0/128} MD step = 19700 step time: 00:00:00.255142 Performance: 33.035 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-07 21:07:00,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 3940 89.945 -8240.6 9858.1 -18099 -18099 0.00024763 0.00025716 0.00032383 12563 2024-05-07 21:07:37,447 INFO [main.py:798]
{rank 0/128} MD step = 19800 step time: 00:00:00.253451 Performance: 33.028 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 21:07:53,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 3960 89.975 -8241.8 9861.4 -18103 -18103 0.00043812 0.00024763 0.00023811 12687 2024-05-07 21:08:32,360 INFO [main.py:798]
{rank 0/128} MD step = 19900 step time: 00:00:00.262119 Performance: 33.020 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 21:08:44,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 3980 89.359 -8311.1 9793.9 -18105 -18105 8.5719e-05 0.0003143 0.00040955 12791 2024-05-07 21:09:24,295 INFO [main.py:798]
{rank 0/128} MD step = 20000 step time: 00:00:00.319280 Performance: 33.021 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 21:09:38,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 88.324 -8592.2 9680.4 -18273 -18273 0.00015239 0.00032383 0.00049527 12864 2024-05-07 21:10:16,034 INFO [main.py:798]
{rank 0/128} MD step = 20100 step time: 00:00:00.345390 Performance: 33.023 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 21:10:39,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 4020 89.468 -8421.4 9805.8 -18227 -18227 0.00034288 0.00021906 0.00037145 12948 2024-05-07 21:11:15,283 INFO [main.py:798]
{rank 0/128} MD step = 20200 step time: 00:00:00.344721 Performance: 33.001 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 21:11:26,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 4040 90.126 -8481.7 9877.9 -18360 -18360 0.00020954 0.00045717 0.00033335 13056 2024-05-07 21:11:59,997 INFO [main.py:798]
{rank 0/128} MD step = 20300 step time: 00:00:00.461011 Performance: 33.025 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 21:12:12,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 4060 90.661 -8193.1 9936.5 -18130 -18130 7.6195e-05 0.00044764 0.00030478 13175 2024-05-07 21:12:47,590 INFO [main.py:798]
{rank 0/128} MD step = 20400 step time: 00:00:00.339769 Performance: 33.040 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-07 21:13:01,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 4080 89.869 -8390.9 9849.8 -18241 -18241 0.00019049 0.00022858 0.00049527 13233 2024-05-07 21:13:35,262 INFO [main.py:798]
{rank 0/128} MD step = 20500 step time: 00:00:00.285248 Performance: 33.054 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 21:13:49,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 90.589 -8176.9 9928.6 -18106 -18106 0.00026668 0.00041907 0.00032383 13364 2024-05-07 21:14:25,542 INFO [main.py:798]
{rank 0/128} MD step = 20600 step time: 00:00:00.404500 Performance: 33.060 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 21:14:37,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 4120 90.087 -8101.7 9873.7 -17975 -17975 0.0003524 0.00032383 0.00038097 13457 2024-05-07 21:15:14,851 INFO [main.py:798]
{rank 0/128} MD step = 20700 step time: 00:00:00.423565 Performance: 33.069 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 21:15:25,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 4140 89.873 -8364.1 9850.1 -18214 -18214 0.00023811 0.00026668 0.00032383 13547 2024-05-07 21:15:58,050 INFO [main.py:798]
{rank 0/128} MD step = 20800 step time: 00:00:00.309923 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 21:16:13,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 4160 89.214 -8266.2 9778 -18044 -18044 0.00026668 0.00034288 0.00059051 13654 2024-05-07 21:16:50,027 INFO [main.py:798]
{rank 0/128} MD step = 20900 step time: 00:00:00.332682 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 21:17:00,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 88.757 -8435.7 9727.9 -18164 -18164 0.0004286 0.00022858 0.00051908 13739 2024-05-07 21:17:38,105 INFO [main.py:798]
{rank 0/128} MD step = 21000 step time: 00:00:00.368848 Performance: 33.110 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 21:17:48,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 90.864 -8118 9958.8 -18077 -18077 0.00024763 0.00019049 0.00057146 13878 2024-05-07 21:18:25,937 INFO [main.py:798]
{rank 0/128} MD step = 21100 step time: 00:00:00.346428 Performance: 33.123 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-07 21:18:39,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 90.11 -8248.7 9876.1 -18125 -18125 0.00020954 0.0003905 0.00034288 13982 2024-05-07 21:19:16,968 INFO [main.py:798]
{rank 0/128} MD step = 21200 step time: 00:00:00.408369 Performance: 33.126 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-07 21:19:27,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 4240 89.525 -8428.2 9812.1 -18240 -18240 0.00034288 0.00040002 0.00022858 14077 2024-05-07 21:20:01,490 INFO [main.py:798]
{rank 0/128} MD step = 21300 step time: 00:00:00.417838 Performance: 33.149 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-07 21:20:11,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 4260 90.194 -8170.9 9885.4 -18056 -18056 0.00028573 0.00045717 0.00041907 14179 2024-05-07 21:20:45,206 INFO [main.py:798]
{rank 0/128} MD step = 21400 step time: 00:00:00.401476 Performance: 33.174 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-07 21:21:00,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 4280 90.199 -8333.7 9886 -18220 -18220 0.00030478 0.00015239 0.00038097 14269 2024-05-07 21:21:36,607 INFO [main.py:798]
{rank 0/128} MD step = 21500 step time: 00:00:00.364807 Performance: 33.176 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-07 21:21:49,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 91.24 -8279.3 10000 -18279 -18279 0.00051431 0.00019049 0.00034288 14339 2024-05-07 21:22:26,408 INFO [main.py:798]
{rank 0/128} MD step = 21600 step time: 00:00:00.343277 Performance: 33.183 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-07 21:22:37,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 4320 88.859 -8562.2 9739 -18301 -18301 0.00034764 0.00026668 0.00038097 14454 2024-05-07 21:23:14,122 INFO [main.py:798]
{rank 0/128} MD step = 21700 step time: 00:00:00.356300 Performance: 33.196 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 21:23:30,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 4340 92.047 -8308 10088 -18396 -18396 0.00034288 0.00016191 0.00024763 14529 2024-05-07 21:24:02,858 INFO [main.py:798]
{rank 0/128} MD step = 21800 step time: 00:00:00.458082 Performance: 33.205 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-07 21:24:17,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 4360 90.362 -8339.2 9903.8 -18243 -18243 0.00026668 0.00037145 0.00051431 14706 2024-05-07 21:24:50,224 INFO [main.py:798]
{rank 0/128} MD step = 21900 step time: 00:00:00.322992 Performance: 33.219 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-07 21:25:07,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 4380 90.35 -8289.8 9902.4 -18192 -18192 0.0003905 0.00025716 0.00033335 14815 2024-05-07 21:25:43,823 INFO [main.py:798]
{rank 0/128} MD step = 22000 step time: 00:00:00.351014 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-07 21:25:57,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 90.593 -8437.6 9929.1 -18367 -18367 0.00024763 0.00036193 0.00036193 14922 2024-05-07 21:26:34,143 INFO [main.py:798]
{rank 0/128} MD step = 22100 step time: 00:00:00.364109 Performance: 33.219 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-07 21:26:43,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 4420 89.751 -8718.4 9836.8 -18555 -18555 0.00047622 0.00022858 0.00030478 14986 2024-05-07 21:27:21,383 INFO [main.py:798]
{rank 0/128} MD step = 22200 step time: 00:00:00.366590 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-07 21:27:32,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 4440 90.369 -8642.4 9904.6 -18547 -18547 0.00023811 0.00034288 0.00043812 15069 2024-05-07 21:28:09,353 INFO [main.py:798]
{rank 0/128} MD step = 22300 step time: 00:00:00.401037 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-07 21:28:22,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 4460 90.564 -8567.4 9925.9 -18493 -18493 0.00019049 0.00036193 0.00034288 15199 2024-05-07 21:28:52,774 INFO [main.py:798]
{rank 0/128} MD step = 22400 step time: 00:00:00.323381 Performance: 33.269 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-07 21:29:05,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 4480 90.056 -8443.4 9870.2 -18314 -18314 0.00019049 0.00051431 0.00022858 15310 2024-05-07 21:29:41,779 INFO [main.py:798]
{rank 0/128} MD step = 22500 step time: 00:00:00.314284 Performance: 33.277 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 21:29:54,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 91.597 -8513.6 10039 -18553 -18553 0.00053336 0.00032383 0.00038097 15406 2024-05-07 21:30:29,975 INFO [main.py:798]
{rank 0/128} MD step = 22600 step time: 00:00:00.352918 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 21:30:45,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 4520 90.663 -8666.3 9936.7 -18603 -18603 0.00030478 0.00047622 0.00049527 15547 2024-05-07 21:31:21,100 INFO [main.py:798]
{rank 0/128} MD step = 22700 step time: 00:00:00.351799 Performance: 33.290 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 21:31:35,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 4540 90.12 -8827.1 9877.2 -18704 -18704 0.00019049 0.00034288 0.00041907 15622 2024-05-07 21:32:11,763 INFO [main.py:798]
{rank 0/128} MD step = 22800 step time: 00:00:00.385378 Performance: 33.294 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 21:32:25,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 90.412 -8706.9 9909.3 -18616 -18616 0.00040002 0.00020954 0.00024763 15721 2024-05-07 21:33:01,110 INFO [main.py:798]
{rank 0/128} MD step = 22900 step time: 00:00:00.323751 Performance: 33.301 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 21:33:14,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 4580 90.32 -8798 9899.2 -18697 -18697 0.00047622 0.00025716 0.00028573 15841 2024-05-07 21:33:50,899 INFO [main.py:798]
{rank 0/128} MD step = 23000 step time: 00:00:00.391782 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 21:34:05,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 88.811 -8874.4 9733.8 -18608 -18608 0.00022858 0.00030478 0.00030478 15923 2024-05-07 21:34:40,007 INFO [main.py:798]
{rank 0/128} MD step = 23100 step time: 00:00:00.393993 Performance: 33.315 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 21:35:03,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 4620 88.945 -8941.4 9748.5 -18690 -18690 0.00032383 0.00026668 0.00033335 16046 2024-05-07 21:35:42,075 INFO [main.py:798]
{rank 0/128} MD step = 23200 step time: 00:00:00.445904 Performance: 33.286 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 21:35:55,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 89.287 -8973.2 9786 -18759 -18759 0.00019049 0.00041907 0.00041907 16168 2024-05-07 21:36:31,039 INFO [main.py:798]
{rank 0/128} MD step = 23300 step time: 00:00:00.408441 Performance: 33.294 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 21:36:45,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 4660 89.562 -8687.8 9816.1 -18504 -18504 0.00020954 0.00038097 0.00028573 16322 2024-05-07 21:37:14,921 INFO [main.py:798]
{rank 0/128} MD step = 23400 step time: 00:00:00.344847 Performance: 33.316 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 21:37:34,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 90.477 -8517 9916.4 -18433 -18433 0.00034288 0.00041907 0.00028573 16392 2024-05-07 21:38:09,830 INFO [main.py:798]
{rank 0/128} MD step = 23500 step time: 00:00:00.389096 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-07 21:38:22,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 88.945 -8935.7 9748.5 -18684 -18684 0.00026668 0.00049527 0.00045717 16495 2024-05-07 21:38:58,548 INFO [main.py:798]
{rank 0/128} MD step = 23600 step time: 00:00:00.354955 Performance: 33.317 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 21:39:12,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 4720 89.814 -8661.3 9843.7 -18505 -18505 0.00030478 0.00045717 0.00044764 16605 2024-05-07 21:39:50,228 INFO [main.py:798]
{rank 0/128} MD step = 23700 step time: 00:00:00.384272 Performance: 33.317 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 21:40:04,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 90.122 -8701.1 9877.5 -18579 -18579 0.00045717 0.00041907 0.00043812 16691 2024-05-07 21:40:41,207 INFO [main.py:798]
{rank 0/128} MD step = 23800 step time: 00:00:00.383798 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 21:40:53,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 4760 89.278 -8806.2 9785 -18591 -18591 0.00034288 0.00022858 0.00053336 16788 2024-05-07 21:41:29,227 INFO [main.py:798]
{rank 0/128} MD step = 23900 step time: 00:00:00.377000 Performance: 33.330 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 21:41:40,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 4780 91.822 -8440.6 10064 -18504 -18504 0.00022858 0.00038097 0.00047622 16881 2024-05-07 21:42:13,919 INFO [main.py:798]
{rank 0/128} MD step = 24000 step time: 00:00:00.357207 Performance: 33.349 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 21:42:27,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 90.111 -8645.3 9876.3 -18522 -18522 0.00036193 0.00026668 0.0003524 17009 2024-05-07 21:43:04,689 INFO [main.py:798]
{rank 0/128} MD step = 24100 step time: 00:00:00.372552 Performance: 33.352 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 21:43:17,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 4820 89.47 -8546.9 9806 -18353 -18353 0.00040002 0.00015239 0.00030478 17135 2024-05-07 21:43:52,113 INFO [main.py:798]
{rank 0/128} MD step = 24200 step time: 00:00:00.435180 Performance: 33.364 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 21:44:10,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 89.821 -8707.8 9844.5 -18552 -18552 0.00022858 0.00036193 0.00041907 17220 2024-05-07 21:44:43,208 INFO [main.py:798]
{rank 0/128} MD step = 24300 step time: 00:00:00.386454 Performance: 33.365 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 21:44:59,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 4860 90.566 -8637.1 9926.2 -18563 -18563 0.00019049 0.00045717 0.00036193 17299 2024-05-07 21:45:31,906 INFO [main.py:798]
{rank 0/128} MD step = 24400 step time: 00:00:00.338706 Performance: 33.374 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 21:45:44,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 4880 89.066 -8753.6 9761.8 -18515 -18515 0.00013334 7.6195e-05 0.00038097 17401 2024-05-07 21:46:21,954 INFO [main.py:798]
{rank 0/128} MD step = 24500 step time: 00:00:00.318586 Performance: 33.378 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 21:46:32,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 89.666 -8774.2 9827.5 -18602 -18602 0.00020954 0.00024763 0.00032383 17530 2024-05-07 21:47:11,033 INFO [main.py:798]
{rank 0/128} MD step = 24600 step time: 00:00:00.414766 Performance: 33.385 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 21:47:22,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 4920 89.497 -8737.1 9809 -18546 -18546 0.00032383 0.00030478 0.00038097 17624 2024-05-07 21:48:00,284 INFO [main.py:798]
{rank 0/128} MD step = 24700 step time: 00:00:00.355075 Performance: 33.392 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 21:48:12,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 4940 91.419 -8300.7 10020 -18320 -18320 0.00038097 0.00022858 0.00034288 17774 2024-05-07 21:48:51,032 INFO [main.py:798]
{rank 0/128} MD step = 24800 step time: 00:00:00.373330 Performance: 33.394 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 21:49:01,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 4960 89.088 -8683.8 9764.1 -18448 -18448 0.0002143 0.0002524 0.00051431 17864 2024-05-07 21:49:40,833 INFO [main.py:798]
{rank 0/128} MD step = 24900 step time: 00:00:00.323088 Performance: 33.399 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 21:49:51,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 4980 88.883 -8647.4 9741.7 -18389 -18389 0.00038097 0.00047622 0.00041907 17969 2024-05-07 21:50:24,704 INFO [main.py:798]
{rank 0/128} MD step = 25000 step time: 00:00:00.329465 Performance: 33.420 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 21:50:35,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 90.313 -8519.7 9898.4 -18418 -18418 7.6195e-05 0.00026668 0.00029525 18083 2024-05-07 21:51:13,997 INFO [main.py:798]
{rank 0/128} MD step = 25100 step time: 00:00:00.308885 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 21:51:25,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 5020 91.089 -8459.7 9983.4 -18443 -18443 0.00038097 0.00032383 0.00028573 18221 2024-05-07 21:52:01,985 INFO [main.py:798]
{rank 0/128} MD step = 25200 step time: 00:00:00.381590 Performance: 33.435 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-07 21:52:15,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 5040 90.977 -8287.3 9971.2 -18259 -18259 0.00034288 0.00030478 0.00040002 18326 2024-05-07 21:52:52,480 INFO [main.py:798]
{rank 0/128} MD step = 25300 step time: 00:00:00.342272 Performance: 33.438 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-07 21:53:04,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 5060 89.935 -8496.6 9857 -18354 -18354 0.00036193 0.00036193 0.00045717 18416 2024-05-07 21:53:42,011 INFO [main.py:798]
{rank 0/128} MD step = 25400 step time: 00:00:00.390740 Performance: 33.444 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-07 21:53:55,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 5080 90.447 -8311.8 9913.1 -18225 -18225 0.00023811 0.00030478 0.00039526 18524 2024-05-07 21:54:29,186 INFO [main.py:798]
{rank 0/128} MD step = 25500 step time: 00:00:00.322457 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-07 21:54:39,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 91.282 -8338.2 10005 -18343 -18343 0.00053336 0.00032383 0.00036193 18627 2024-05-07 21:55:18,960 INFO [main.py:798]
{rank 0/128} MD step = 25600 step time: 00:00:00.426345 Performance: 33.460 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-07 21:55:29,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 5120 89.991 -8577.7 9863.1 -18441 -18441 0.00011429 0.00015239 0.00037145 18689 2024-05-07 21:56:08,097 INFO [main.py:798]
{rank 0/128} MD step = 25700 step time: 00:00:00.435704 Performance: 33.466 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-07 21:56:19,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 90.812 -8495.6 9953.1 -18449 -18449 0.00036193 0.00033335 0.0003143 18783 2024-05-07 21:56:55,860 INFO [main.py:798]
{rank 0/128} MD step = 25800 step time: 00:00:00.365405 Performance: 33.476 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-07 21:57:25,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 88.876 -8739.4 9741 -18480 -18480 0.00038097 0.00041907 0.00022858 18885 2024-05-07 21:58:03,829 INFO [main.py:798]
{rank 0/128} MD step = 25900 step time: 00:00:00.314661 Performance: 33.435 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-07 21:58:17,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 5180 90.872 -8471.6 9959.7 -18431 -18431 0.00041431 0.00024763 0.00038097 18997 2024-05-07 21:58:52,341 INFO [main.py:798]
{rank 0/128} MD step = 26000 step time: 00:00:00.292351 Performance: 33.443 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-07 21:59:16,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 90.544 -8602 9923.7 -18526 -18526 0.00032383 0.00022858 0.00051431 19084 2024-05-07 21:59:52,444 INFO [main.py:798]
{rank 0/128} MD step = 26100 step time: 00:00:00.298871 Performance: 33.422 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:00:34,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 5220 90.29 -8611.7 9895.9 -18508 -18508 0.00028573 0.00032383 0.00045717 19211 2024-05-07 22:01:09,933 INFO [main.py:798]
{rank 0/128} MD step = 26200 step time: 00:00:00.400707 Performance: 33.359 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-07 22:01:23,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 5240 90.866 -8747.1 9959.1 -18706 -18706 0.00022858 0.00034288 0.00028573 19297 2024-05-07 22:01:59,969 INFO [main.py:798]
{rank 0/128} MD step = 26300 step time: 00:00:00.417572 Performance: 33.363 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:02:16,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 5260 91.01 -8681 9974.9 -18656 -18656 0.00030478 0.00024763 0.00041907 19432 2024-05-07 22:02:54,334 INFO [main.py:798]
{rank 0/128} MD step = 26400 step time: 00:00:00.379344 Performance: 33.357 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-07 22:03:07,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 5280 89.439 -8917.9 9802.6 -18721 -18721 0.00020954 0.00028573 0.00040002 19513 2024-05-07 22:03:40,819 INFO [main.py:798]
{rank 0/128} MD step = 26500 step time: 00:00:00.389177 Performance: 33.370 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:03:54,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 91.114 -8488.5 9986.2 -18475 -18475 0.00040002 0.00017144 0.00048574 19657 2024-05-07 22:04:30,054 INFO [main.py:798]
{rank 0/128} MD step = 26600 step time: 00:00:00.429840 Performance: 33.376 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:04:43,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 5320 89.901 -8681.5 9853.3 -18535 -18535 0.00041907 0.00040002 0.00032383 19765 2024-05-07 22:05:19,867 INFO [main.py:798]
{rank 0/128} MD step = 26700 step time: 00:00:00.391977 Performance: 33.381 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 22:05:32,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 90.624 -8405.9 9932.5 -18338 -18338 0.00034288 0.0003143 0.00051431 19914 2024-05-07 22:06:09,317 INFO [main.py:798]
{rank 0/128} MD step = 26800 step time: 00:00:00.300926 Performance: 33.386 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 22:06:34,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 89.954 -8629.6 9859 -18489 -18489 0.00034288 0.00032383 0.00045717 19968 2024-05-07 22:07:11,203 INFO [main.py:798]
{rank 0/128} MD step = 26900 step time: 00:00:00.284763 Performance: 33.362 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:07:24,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 5380 89.824 -8860.7 9844.8 -18705 -18705 0.00012382 0.00020001 0.00036193 20063 2024-05-07 22:08:01,642 INFO [main.py:798]
{rank 0/128} MD step = 27000 step time: 00:00:00.347550 Performance: 33.365 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:08:15,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 90.061 -8787.4 9870.8 -18658 -18658 0.00034288 0.0002143 0.00038097 20188 2024-05-07 22:08:52,226 INFO [main.py:798]
{rank 0/128} MD step = 27100 step time: 00:00:00.379598 Performance: 33.368 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:09:12,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 5420 89.314 -8842.4 9789 -18631 -18631 0.00022858 0.00034288 0.00036193 20258 2024-05-07 22:09:45,747 INFO [main.py:798]
{rank 0/128} MD step = 27200 step time: 00:00:00.393996 Performance: 33.364 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:09:58,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 5440 89.975 -8607 9861.4 -18468 -18468 0.00015239 0.00041907 0.0004286 20398 2024-05-07 22:10:32,084 INFO [main.py:798]
{rank 0/128} MD step = 27300 step time: 00:00:00.341914 Performance: 33.377 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 22:10:45,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 5460 91.172 -8392.9 9992.5 -18385 -18385 0.00043812 0.00013334 0.00040002 20527 2024-05-07 22:11:22,809 INFO [main.py:798]
{rank 0/128} MD step = 27400 step time: 00:00:00.285161 Performance: 33.379 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 22:11:40,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 5480 90.228 -8484 9889.1 -18373 -18373 0.00026668 0.00028573 0.00038097 20643 2024-05-07 22:12:17,050 INFO [main.py:798]
{rank 0/128} MD step = 27500 step time: 00:00:00.385928 Performance: 33.373 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:12:31,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 89.372 -8652.7 9795.3 -18448 -18448 0.00039526 0.00024763 0.00047622 20774 2024-05-07 22:13:00,804 INFO [main.py:798]
{rank 0/128} MD step = 27600 step time: 00:00:00.372103 Performance: 33.392 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 22:13:13,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 5520 90.763 -8492.4 9947.7 -18440 -18440 0.00026668 0.00038097 0.00047622 20897 2024-05-07 22:13:49,651 INFO [main.py:798]
{rank 0/128} MD step = 27700 step time: 00:00:00.285401 Performance: 33.399 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 22:14:04,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 90.132 -8611.8 9878.6 -18490 -18490 0.00044764 0.00024763 0.00041907 21003 2024-05-07 22:14:42,152 INFO [main.py:798]
{rank 0/128} MD step = 27800 step time: 00:00:00.280006 Performance: 33.397 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 22:14:53,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 90.041 -8704.6 9868.6 -18573 -18573 0.00026668 0.00015239 0.00036193 21116 2024-05-07 22:15:31,495 INFO [main.py:798]
{rank 0/128} MD step = 27900 step time: 00:00:00.266291 Performance: 33.403 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 22:16:02,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 5580 91.29 -8491.8 10006 -18497 -18497 0.00022858 0.00045717 0.00034288 21238 2024-05-07 22:16:40,598 INFO [main.py:798]
{rank 0/128} MD step = 28000 step time: 00:00:00.368699 Performance: 33.363 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:16:54,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 90.827 -8497.6 9954.8 -18452 -18452 0.00022858 0.00025716 0.00030478 21337 2024-05-07 22:17:29,921 INFO [main.py:798]
{rank 0/128} MD step = 28100 step time: 00:00:00.347870 Performance: 33.368 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:17:42,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 5620 90.063 -8521.5 9871 -18393 -18393 0.00037145 0.00026668 0.00038097 21479 2024-05-07 22:18:19,734 INFO [main.py:798]
{rank 0/128} MD step = 28200 step time: 00:00:00.312332 Performance: 33.373 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:18:43,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 5640 89.644 -8665.9 9825.1 -18491 -18491 0.00030478 0.00026668 0.00036193 21580 2024-05-07 22:19:18,259 INFO [main.py:798]
{rank 0/128} MD step = 28300 step time: 00:00:00.327880 Performance: 33.358 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-07 22:19:31,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 91.259 -8498.5 10002 -18501 -18501 0.00034288 0.00032383 0.00049527 21670 2024-05-07 22:20:10,110 INFO [main.py:798]
{rank 0/128} MD step = 28400 step time: 00:00:00.290764 Performance: 33.357 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-07 22:20:21,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 5680 90.188 -8601.8 9884.7 -18487 -18487 0.00038097 0.00026668 0.00043812 21804 2024-05-07 22:21:00,760 INFO [main.py:798]
{rank 0/128} MD step = 28500 step time: 00:00:00.303984 Performance: 33.360 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:21:17,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 91.779 -8698.9 10059 -18758 -18758 0.00024287 0 0.0004286 21852 2024-05-07 22:21:56,486 INFO [main.py:798]
{rank 0/128} MD step = 28600 step time: 00:00:00.329269 Performance: 33.351 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 22:22:07,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 5720 89.823 -8839.7 9844.7 -18684 -18684 9.5243e-05 0.00028573 0.00043812 21994 2024-05-07 22:22:43,515 INFO [main.py:798]
{rank 0/128} MD step = 28700 step time: 00:00:00.397624 Performance: 33.362 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:23:03,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 5740 89.562 -9010.3 9816.1 -18826 -18826 0.00022858 0.00020001 0.00041907 22108 2024-05-07 22:23:43,829 INFO [main.py:798]
{rank 0/128} MD step = 28800 step time: 00:00:00.412357 Performance: 33.343 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 22:23:58,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 5760 88.091 -9114.7 9654.9 -18770 -18770 0.00015239 0.00019049 0.00041907 22221 2024-05-07 22:24:31,412 INFO [main.py:798]
{rank 0/128} MD step = 28900 step time: 00:00:00.401158 Performance: 33.352 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 22:24:42,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 5780 91.431 -8796.3 10021 -18817 -18817 0.00043812 0.00023811 0.00041907 22361 2024-05-07 22:25:18,676 INFO [main.py:798]
{rank 0/128} MD step = 29000 step time: 00:00:00.383700 Performance: 33.362 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:25:29,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 89.268 -8860.3 9783.9 -18644 -18644 0.00023811 0.00026668 0.00041907 22477 2024-05-07 22:26:04,642 INFO [main.py:798]
{rank 0/128} MD step = 29100 step time: 00:00:00.404901 Performance: 33.375 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 22:26:17,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 5820 89.351 -8901.8 9793 -18695 -18695 0.00030478 0.00027621 0.00049527 22613 2024-05-07 22:26:46,871 INFO [main.py:798]
{rank 0/128} MD step = 29200 step time: 00:00:00.351207 Performance: 33.396 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 22:27:01,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 90.041 -8597.4 9868.6 -18466 -18466 0.00038097 0.00037145 0.00031907 22726 2024-05-07 22:27:36,187 INFO [main.py:798]
{rank 0/128} MD step = 29300 step time: 00:00:00.347077 Performance: 33.402 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 22:27:47,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 90.457 -8807.3 9914.2 -18722 -18722 0.00045717 0.00034288 0.00032383 22820 2024-05-07 22:28:23,357 INFO [main.py:798]
{rank 0/128} MD step = 29400 step time: 00:00:00.293536 Performance: 33.412 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:28:34,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 5880 89.975 -8679.7 9861.4 -18541 -18541 0.00034764 0.00019049 0.00027621 22957 2024-05-07 22:29:12,304 INFO [main.py:798]
{rank 0/128} MD step = 29500 step time: 00:00:00.383327 Performance: 33.418 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:29:24,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 89.279 -8868.1 9785.1 -18653 -18653 0.00028573 0.00026668 0.00047622 23085 2024-05-07 22:30:00,396 INFO [main.py:798]
{rank 0/128} MD step = 29600 step time: 00:00:00.315008 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:30:27,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 5920 88.471 -8852.4 9696.5 -18549 -18549 0.00026668 0.00038097 0.00028573 23228 2024-05-07 22:31:04,460 INFO [main.py:798]
{rank 0/128} MD step = 29700 step time: 00:00:00.311237 Performance: 33.399 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 22:31:16,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 5940 89.576 -8754.6 9817.6 -18572 -18572 0.00032859 0.00019049 0.00032383 23320 2024-05-07 22:31:55,489 INFO [main.py:798]
{rank 0/128} MD step = 29800 step time: 00:00:00.382207 Performance: 33.400 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 22:32:08,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 5960 89.952 -8785.3 9858.8 -18644 -18644 0.00026668 0.00015239 0.00053336 23411 2024-05-07 22:32:42,263 INFO [main.py:798]
{rank 0/128} MD step = 29900 step time: 00:00:00.396900 Performance: 33.411 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:32:57,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 5980 90.235 -8749.8 9889.8 -18640 -18640 0.00026192 0.00030478 0.00048574 23535 2024-05-07 22:33:31,096 INFO [main.py:798]
{rank 0/128} MD step = 30000 step time: 00:00:00.321719 Performance: 33.417 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:33:44,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 90.422 -8845.6 9910.4 -18756 -18756 0.00025716 0.00030478 0.00038097 23629 2024-05-07 22:34:21,613 INFO [main.py:798]
{rank 0/128} MD step = 30100 step time: 00:00:00.318193 Performance: 33.420 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:34:35,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 6020 89.764 -9042.2 9838.2 -18880 -18880 0.00054289 0.00019049 0.00032383 23685 2024-05-07 22:35:12,961 INFO [main.py:798]
{rank 0/128} MD step = 30200 step time: 00:00:00.374400 Performance: 33.421 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:35:26,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 90.567 -8801.8 9926.2 -18728 -18728 0.00045717 0.00026668 0.00051431 23806 2024-05-07 22:35:57,932 INFO [main.py:798]
{rank 0/128} MD step = 30300 step time: 00:00:00.320207 Performance: 33.435 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-07 22:36:14,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 6060 90.627 -8987.4 9932.8 -18920 -18920 0.00030478 0.00030478 0.00053336 23917 2024-05-07 22:36:47,342 INFO [main.py:798]
{rank 0/128} MD step = 30400 step time: 00:00:00.350117 Performance: 33.440 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-07 22:37:00,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 6080 89.056 -9043.1 9760.7 -18804 -18804 0.00032383 0.00020954 0.00054289 24014 2024-05-07 22:37:36,146 INFO [main.py:798]
{rank 0/128} MD step = 30500 step time: 00:00:00.304654 Performance: 33.446 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-07 22:37:57,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 89.362 -8862.1 9794.2 -18656 -18656 0.00037145 0.00022858 0.00034288 24130 2024-05-07 22:38:33,647 INFO [main.py:798]
{rank 0/128} MD step = 30600 step time: 00:00:00.319130 Performance: 33.434 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-07 22:38:53,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 6120 90.287 -8824.1 9895.6 -18720 -18720 0.00011429 0.00034288 0.00060956 24234 2024-05-07 22:39:28,455 INFO [main.py:798]
{rank 0/128} MD step = 30700 step time: 00:00:00.360974 Performance: 33.427 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:39:45,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 6140 90.823 -8801.1 9954.3 -18755 -18755 0.00030478 0.00038097 0.00040002 24312 2024-05-07 22:40:21,668 INFO [main.py:798]
{rank 0/128} MD step = 30800 step time: 00:00:00.368527 Performance: 33.424 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:40:43,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 6160 90.687 -8659.7 9939.4 -18599 -18599 0.00033811 0.00020954 0.00053336 24426 2024-05-07 22:41:15,840 INFO [main.py:798]
{rank 0/128} MD step = 30900 step time: 00:00:00.397333 Performance: 33.419 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:41:29,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 6180 90.815 -8700.9 9953.4 -18654 -18654 0.00020954 0.00024763 0.00057146 24519 2024-05-07 22:42:04,952 INFO [main.py:798]
{rank 0/128} MD step = 31000 step time: 00:00:00.374511 Performance: 33.424 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:42:30,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 89.919 -8803.6 9855.3 -18659 -18659 0.00019049 0.00027621 0.00044764 24584 2024-05-07 22:43:05,577 INFO [main.py:798]
{rank 0/128} MD step = 31100 step time: 00:00:00.398005 Performance: 33.406 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-07 22:43:20,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 6220 89.955 -8742 9859.2 -18601 -18601 0.00029525 0.00017144 0.00028573 24709 2024-05-07 22:43:54,961 INFO [main.py:798]
{rank 0/128} MD step = 31200 step time: 00:00:00.393959 Performance: 33.410 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-07 22:44:08,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 88.865 -9019.3 9739.7 -18759 -18759 0.00032383 0.00013334 0.00040002 24788 2024-05-07 22:44:41,971 INFO [main.py:798]
{rank 0/128} MD step = 31300 step time: 00:00:00.364324 Performance: 33.420 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:45:05,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 6260 89.867 -8822.5 9849.5 -18672 -18672 0.00046669 0.00015239 0.00047622 24907 2024-05-07 22:45:40,189 INFO [main.py:798]
{rank 0/128} MD step = 31400 step time: 00:00:00.435449 Performance: 33.407 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-07 22:45:54,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 6280 89.18 -8825 9774.3 -18599 -18599 0.00017144 0.00017144 0.00034288 25028 2024-05-07 22:46:31,859 INFO [main.py:798]
{rank 0/128} MD step = 31500 step time: 00:00:00.376548 Performance: 33.407 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-07 22:46:43,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 88.074 -9052.2 9653 -18705 -18705 0.00035716 0.00030478 0.00048574 25095 2024-05-07 22:47:19,450 INFO [main.py:798]
{rank 0/128} MD step = 31600 step time: 00:00:00.385339 Performance: 33.415 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-07 22:47:41,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 6320 89.579 -9132.4 9818 -18950 -18950 0.00032383 0.00030478 0.00031907 25182 2024-05-07 22:48:18,015 INFO [main.py:798]
{rank 0/128} MD step = 31700 step time: 00:00:00.417425 Performance: 33.401 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-07 22:48:54,558 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 90.597 -8798.6 9929.5 -18728 -18728 0.00024763 0.00028573 0.00040002 25330 2024-05-07 22:49:35,825 INFO [main.py:798]
{rank 0/128} MD step = 31800 step time: 00:00:00.375071 Performance: 33.349 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 22:49:49,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 6360 90.061 -8829.8 9870.8 -18701 -18701 0.00030478 0.00047622 0.00017144 25446 2024-05-07 22:50:29,721 INFO [main.py:798]
{rank 0/128} MD step = 31900 step time: 00:00:00.354499 Performance: 33.344 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 22:50:45,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 6380 89.157 -8931.5 9771.8 -18703 -18703 0.00038097 0.00038097 0.0003143 25562 2024-05-07 22:51:25,544 INFO [main.py:798]
{rank 0/128} MD step = 32000 step time: 00:00:00.379806 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 22:51:48,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 89.315 -9058.7 9789 -18848 -18848 0.00045717 0.00037621 0.00043812 25645 2024-05-07 22:52:17,895 INFO [main.py:798]
{rank 0/128} MD step = 32100 step time: 00:00:00.291646 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 22:52:42,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 6420 89.379 -8797.8 9796.1 -18594 -18594 0.00041907 0.00010953 0.00049527 25760 2024-05-07 22:53:19,686 INFO [main.py:798]
{rank 0/128} MD step = 32200 step time: 00:00:00.349796 Performance: 33.315 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 22:53:39,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 90.998 -8854.8 9973.5 -18828 -18828 0.00053336 0.00019049 0.00033335 25835 2024-05-07 22:54:11,907 INFO [main.py:798]
{rank 0/128} MD step = 32300 step time: 00:00:00.324085 Performance: 33.315 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 22:54:25,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 6460 88.394 -8978.9 9688.1 -18667 -18667 0.00032383 0.00036193 0.0004286 25958 2024-05-07 22:55:05,282 INFO [main.py:798]
{rank 0/128} MD step = 32400 step time: 00:00:00.476833 Performance: 33.312 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 22:55:31,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 6480 90.487 -8798.1 9917.5 -18716 -18716 0.00026192 0.00028573 0.00028573 26040 2024-05-07 22:56:10,263 INFO [main.py:798]
{rank 0/128} MD step = 32500 step time: 00:00:00.408981 Performance: 33.286 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 22:56:27,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 89.71 -8929.6 9832.3 -18762 -18762 0.00022858 0.00044288 0.00030478 26177 2024-05-07 22:56:59,556 INFO [main.py:798]
{rank 0/128} MD step = 32600 step time: 00:00:00.465865 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 22:57:11,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 6520 89.745 -8861.4 9836.1 -18698 -18698 0.00034288 0.00029525 0.00045717 26258 2024-05-07 22:57:43,413 INFO [main.py:798]
{rank 0/128} MD step = 32700 step time: 00:00:00.284998 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 22:57:56,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 6540 89.34 -8978.3 9791.7 -18770 -18770 0.00026668 0.00030478 0.00034288 26362 2024-05-07 22:58:33,677 INFO [main.py:798]
{rank 0/128} MD step = 32800 step time: 00:00:00.288352 Performance: 33.310 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-07 22:58:43,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 88.526 -8915.9 9702.5 -18618 -18618 0.00040002 0.00032383 0.00044764 26468 2024-05-07 22:59:23,268 INFO [main.py:798]
{rank 0/128} MD step = 32900 step time: 00:00:00.354350 Performance: 33.314 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 22:59:42,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 6580 89.755 -8744.6 9837.3 -18582 -18582 0.00032383 0.00026668 0.00038097 26608 2024-05-07 23:00:21,979 INFO [main.py:798]
{rank 0/128} MD step = 33000 step time: 00:00:00.340269 Performance: 33.301 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:00:33,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 90.153 -8685.6 9880.9 -18566 -18566 0.00038097 0.00030954 0.00051431 26700 2024-05-07 23:01:09,759 INFO [main.py:798]
{rank 0/128} MD step = 33100 step time: 00:00:00.399877 Performance: 33.309 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-07 23:01:21,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 6620 91.168 -8716.5 9992.1 -18709 -18709 0.00041907 0.00026668 0.00040955 26803 2024-05-07 23:01:57,830 INFO [main.py:798]
{rank 0/128} MD step = 33200 step time: 00:00:00.376539 Performance: 33.316 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 23:02:13,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 90.107 -8724.5 9875.8 -18600 -18600 0.00037145 0.00024763 0.0004286 26917 2024-05-07 23:02:49,281 INFO [main.py:798]
{rank 0/128} MD step = 33300 step time: 00:00:00.406250 Performance: 33.317 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 23:03:03,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 6660 89.035 -8997.4 9758.3 -18756 -18756 0.00019049 0.00030478 0.0004286 27016 2024-05-07 23:03:38,953 INFO [main.py:798]
{rank 0/128} MD step = 33400 step time: 00:00:00.383830 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 23:03:49,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 6680 88.806 -8989.2 9733.2 -18722 -18722 0.00036193 0.00038097 0.00037145 27121 2024-05-07 23:04:25,279 INFO [main.py:798]
{rank 0/128} MD step = 33500 step time: 00:00:00.346401 Performance: 33.332 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 23:04:37,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 88.966 -8863.5 9750.8 -18614 -18614 0.00045717 0.00026668 0.00032383 27243 2024-05-07 23:05:14,006 INFO [main.py:798]
{rank 0/128} MD step = 33600 step time: 00:00:00.349483 Performance: 33.338 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 23:05:25,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 6720 89.276 -8843.8 9784.8 -18629 -18629 0.00032383 0.00026668 0.00036193 27364 2024-05-07 23:06:00,381 INFO [main.py:798]
{rank 0/128} MD step = 33700 step time: 00:00:00.361279 Performance: 33.348 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 23:06:10,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 89.77 -8969.5 9838.9 -18808 -18808 0.00038097 0.00030478 0.00033335 27443 2024-05-07 23:06:42,974 INFO [main.py:798]
{rank 0/128} MD step = 33800 step time: 00:00:00.276887 Performance: 33.366 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 23:07:01,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 6760 90.477 -8877.3 9916.4 -18794 -18794 0.00041907 0.00030478 0.00028097 27584 2024-05-07 23:07:40,164 INFO [main.py:798]
{rank 0/128} MD step = 33900 step time: 00:00:00.272729 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 23:07:53,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 6780 89.798 -8717.9 9841.9 -18560 -18560 0.00049527 0.00036193 0.0003905 27700 2024-05-07 23:08:31,474 INFO [main.py:798]
{rank 0/128} MD step = 34000 step time: 00:00:00.383780 Performance: 33.357 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-07 23:08:41,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 91.228 -8673.7 9998.7 -18672 -18672 0.00034288 0.00024763 0.00051431 27791 2024-05-07 23:09:18,167 INFO [main.py:798]
{rank 0/128} MD step = 34100 step time: 00:00:00.344302 Performance: 33.366 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 23:09:29,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 6820 90.793 -8810.1 9951 -18761 -18761 0.00041907 0.00028573 0.00036193 27871 2024-05-07 23:10:05,968 INFO [main.py:798]
{rank 0/128} MD step = 34200 step time: 00:00:00.296155 Performance: 33.374 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 23:10:33,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 6840 89.077 -8879.4 9763 -18642 -18642 0.00030478 0.00017144 0.00024763 27978 2024-05-07 23:11:09,733 INFO [main.py:798]
{rank 0/128} MD step = 34300 step time: 00:00:00.336165 Performance: 33.351 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 23:11:29,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 6860 90.342 -8618.6 9901.6 -18520 -18520 0.00034288 0.00036193 0.00026668 28078 2024-05-07 23:12:07,003 INFO [main.py:798]
{rank 0/128} MD step = 34400 step time: 00:00:00.326426 Performance: 33.341 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 23:12:23,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 6880 90.826 -8461.4 9954.6 -18416 -18416 0.00038097 0.00047622 0.00034288 28215 2024-05-07 23:12:58,179 INFO [main.py:798]
{rank 0/128} MD step = 34500 step time: 00:00:00.416489 Performance: 33.342 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 23:13:29,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 89.839 -8706.9 9846.5 -18553 -18553 0.00032383 0.00032383 0.00045717 28313 2024-05-07 23:13:56,144 INFO [main.py:798]
{rank 0/128} MD step = 34600 step time: 00:00:00.273728 Performance: 33.331 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 23:14:20,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 6920 90.137 -8635.7 9879.2 -18515 -18515 0.00043812 0.00030478 0.00030478 28425 2024-05-07 23:14:53,685 INFO [main.py:798]
{rank 0/128} MD step = 34700 step time: 00:00:00.314195 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 23:15:18,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 6940 90.585 -8653.2 9928.3 -18581 -18581 0.00047622 0.00026668 0.00053336 28513 2024-05-07 23:15:54,647 INFO [main.py:798]
{rank 0/128} MD step = 34800 step time: 00:00:00.412893 Performance: 33.304 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:16:13,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 6960 90.407 -8902.7 9908.7 -18811 -18811 0.00024763 0.00016191 0.00049527 28592 2024-05-07 23:16:55,444 INFO [main.py:798]
{rank 0/128} MD step = 34900 step time: 00:00:00.398101 Performance: 33.287 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 23:17:06,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 6980 90.703 -8785.4 9941.1 -18726 -18726 0.00022858 4.286e-05 0.00045717 28701 2024-05-07 23:17:37,581 INFO [main.py:798]
{rank 0/128} MD step = 35000 step time: 00:00:00.335066 Performance: 33.305 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:17:56,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 90.374 -9052.3 9905.1 -18957 -18957 0.00028097 0.00020954 0.00041907 28804 2024-05-07 23:18:31,401 INFO [main.py:798]
{rank 0/128} MD step = 35100 step time: 00:00:00.387986 Performance: 33.302 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:18:46,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 7020 90.114 -9058 9876.6 -18935 -18935 0.00028573 0.00015239 0.00026668 28932 2024-05-07 23:19:22,418 INFO [main.py:798]
{rank 0/128} MD step = 35200 step time: 00:00:00.377670 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:19:42,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 91.102 -8767.4 9984.9 -18752 -18752 0.00043812 0.00015239 0.00019049 29039 2024-05-07 23:20:17,921 INFO [main.py:798]
{rank 0/128} MD step = 35300 step time: 00:00:00.406081 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:20:31,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 7060 91.139 -8648.2 9989 -18637 -18637 0.0004286 0.00034288 0.00045717 29187 2024-05-07 23:21:07,510 INFO [main.py:798]
{rank 0/128} MD step = 35400 step time: 00:00:00.384895 Performance: 33.301 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:21:20,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 90.123 -8862.9 9877.6 -18741 -18741 0.00025716 0.00034288 0.0004286 29320 2024-05-07 23:21:55,317 INFO [main.py:798]
{rank 0/128} MD step = 35500 step time: 00:00:00.314260 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-07 23:22:22,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 89.29 -8881 9786.3 -18667 -18667 0.00011429 0.00034288 0.00034288 29408 2024-05-07 23:22:58,847 INFO [main.py:798]
{rank 0/128} MD step = 35600 step time: 00:00:00.360205 Performance: 33.287 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 23:23:10,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 7120 89.83 -8978 9845.5 -18824 -18824 0.00030478 0.00015239 0.00045717 29539 2024-05-07 23:23:55,654 INFO [main.py:798]
{rank 0/128} MD step = 35700 step time: 00:00:00.337318 Performance: 33.278 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 23:24:10,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 7140 88.091 -9061.8 9654.9 -18717 -18717 0.00044288 0.00020001 0.00041907 29634 2024-05-07 23:24:46,645 INFO [main.py:798]
{rank 0/128} MD step = 35800 step time: 00:00:00.402757 Performance: 33.280 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 23:25:01,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 88.908 -8977.2 9744.5 -18722 -18722 0.00029049 0.00022858 0.00041907 29746 2024-05-07 23:25:34,921 INFO [main.py:798]
{rank 0/128} MD step = 35900 step time: 00:00:00.432160 Performance: 33.287 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 23:25:48,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 7180 88.974 -8802.9 9751.6 -18555 -18555 0.00038097 0.00030478 0.00049527 29868 2024-05-07 23:26:21,849 INFO [main.py:798]
{rank 0/128} MD step = 36000 step time: 00:00:00.383522 Performance: 33.295 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:26:38,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 90.145 -8758.8 9879.9 -18639 -18639 0.00027621 0.00022858 0.00019049 29982 2024-05-07 23:27:12,567 INFO [main.py:798]
{rank 0/128} MD step = 36100 step time: 00:00:00.388682 Performance: 33.298 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:27:27,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 7220 90.301 -8900 9897.1 -18797 -18797 0.00028573 0.00022858 0.00030478 30077 2024-05-07 23:28:02,785 INFO [main.py:798]
{rank 0/128} MD step = 36200 step time: 00:00:00.287076 Performance: 33.301 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:28:16,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 7240 90.107 -8695.6 9875.9 -18571 -18571 0.00028573 0.00047622 0.00033335 30226 2024-05-07 23:28:51,532 INFO [main.py:798]
{rank 0/128} MD step = 36300 step time: 00:00:00.331873 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:29:08,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 7260 89.584 -9002.2 9818.5 -18821 -18821 0.00030478 0.00024763 0.00045717 30326 2024-05-07 23:29:42,932 INFO [main.py:798]
{rank 0/128} MD step = 36400 step time: 00:00:00.290115 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 23:30:04,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 89.508 -8960 9810.2 -18770 -18770 0.00051431 0.00017144 0.00049527 30440 2024-05-07 23:30:45,652 INFO [main.py:798]
{rank 0/128} MD step = 36500 step time: 00:00:00.332139 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 23:31:03,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 88.902 -9020.4 9743.8 -18764 -18764 0.00019049 0.00040002 0.00036193 30545 2024-05-07 23:31:42,171 INFO [main.py:798]
{rank 0/128} MD step = 36600 step time: 00:00:00.304181 Performance: 33.280 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 23:32:40,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 7320 90.791 -8733.4 9950.8 -18684 -18684 0.00034288 0.00049527 0.00043812 30667 2024-05-07 23:33:16,911 INFO [main.py:798]
{rank 0/128} MD step = 36700 step time: 00:00:00.310521 Performance: 33.205 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-07 23:33:33,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 7340 90.386 -8722 9906.4 -18628 -18628 0.00017144 0.00026668 0.00060956 30764 2024-05-07 23:34:08,922 INFO [main.py:798]
{rank 0/128} MD step = 36800 step time: 00:00:00.362474 Performance: 33.205 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-07 23:34:24,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 7360 89.137 -8921 9769.6 -18691 -18691 0.00026668 0.0003143 0.00026668 30892 2024-05-07 23:35:03,955 INFO [main.py:798]
{rank 0/128} MD step = 36900 step time: 00:00:00.386205 Performance: 33.200 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 23:35:19,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 7380 89.101 -8980.6 9765.5 -18746 -18746 0.00026668 0.00019049 0.00050479 31000 2024-05-07 23:35:59,272 INFO [main.py:798]
{rank 0/128} MD step = 37000 step time: 00:00:00.369022 Performance: 33.194 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 23:36:12,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 90.701 -8750.1 9941 -18691 -18691 0.00040002 0.00026668 0.00049527 31087 2024-05-07 23:36:50,888 INFO [main.py:798]
{rank 0/128} MD step = 37100 step time: 00:00:00.340949 Performance: 33.195 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 23:37:15,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 90.626 -8613.4 9932.8 -18546 -18546 0.00043812 0.00024763 0.00054289 31223 2024-05-07 23:37:46,767 INFO [main.py:798]
{rank 0/128} MD step = 37200 step time: 00:00:00.339060 Performance: 33.189 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 23:38:01,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 7440 89.841 -8897.6 9846.7 -18744 -18744 0.00026668 0.00030478 0.00037145 31315 2024-05-07 23:38:33,865 INFO [main.py:798]
{rank 0/128} MD step = 37300 step time: 00:00:00.316720 Performance: 33.197 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 23:39:05,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 90.453 -8782.1 9913.7 -18696 -18696 0.00018096 0.00033335 0.00034288 31442 2024-05-07 23:39:45,068 INFO [main.py:798]
{rank 0/128} MD step = 37400 step time: 00:00:00.444024 Performance: 33.165 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-07 23:40:25,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 7480 89.829 -8723.7 9845.4 -18569 -18569 0.00028573 0.00030478 0.00020954 31564 2024-05-07 23:41:01,803 INFO [main.py:798]
{rank 0/128} MD step = 37500 step time: 00:00:00.332273 Performance: 33.123 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-07 23:41:18,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 89.264 -8839.8 9783.5 -18623 -18623 0.00053336 0.00017144 0.00055241 31627 2024-05-07 23:41:52,439 INFO [main.py:798]
{rank 0/128} MD step = 37600 step time: 00:00:00.262034 Performance: 33.125 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-07 23:42:20,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 7520 90.34 -8939.9 9901.4 -18841 -18841 0.00032859 0.00040002 0.00040002 31749 2024-05-07 23:42:57,487 INFO [main.py:798]
{rank 0/128} MD step = 37700 step time: 00:00:00.309020 Performance: 33.104 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 23:43:20,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 90.353 -8645 9902.8 -18548 -18548 0.00034288 0.00024763 0.00045717 31885 2024-05-07 23:43:54,841 INFO [main.py:798]
{rank 0/128} MD step = 37800 step time: 00:00:00.355481 Performance: 33.095 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 23:44:11,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 7560 89.407 -8854.1 9799.1 -18653 -18653 0.00045717 0.00030478 0.00041907 31981 2024-05-07 23:44:43,834 INFO [main.py:798]
{rank 0/128} MD step = 37900 step time: 00:00:00.424365 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 23:44:58,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 90.755 -8685.2 9946.8 -18632 -18632 0.00026668 0.00024763 0.00047146 32081 2024-05-07 23:45:32,996 INFO [main.py:798]
{rank 0/128} MD step = 38000 step time: 00:00:00.393138 Performance: 33.105 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 23:45:51,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 90.986 -8573 9972.2 -18545 -18545 0.00045717 0.00040002 0.00040002 32195 2024-05-07 23:46:24,447 INFO [main.py:798]
{rank 0/128} MD step = 38100 step time: 00:00:00.324033 Performance: 33.107 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 23:46:42,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 7620 89.709 -8869.2 9832.2 -18701 -18701 0.0003143 0.00022858 0.00034288 32271 2024-05-07 23:47:17,282 INFO [main.py:798]
{rank 0/128} MD step = 38200 step time: 00:00:00.270850 Performance: 33.106 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 23:47:33,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 7640 90.72 -8846.4 9943 -18789 -18789 0.00045717 0.00022858 0.00049527 32354 2024-05-07 23:48:09,286 INFO [main.py:798]
{rank 0/128} MD step = 38300 step time: 00:00:00.276248 Performance: 33.106 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-07 23:48:34,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 89.741 -9035.8 9835.7 -18872 -18872 0.00030478 0.00041907 0.00034288 32457 2024-05-07 23:49:13,864 INFO [main.py:798]
{rank 0/128} MD step = 38400 step time: 00:00:00.381558 Performance: 33.086 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 23:49:32,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 7680 90.014 -8894.7 9865.6 -18760 -18760 0.00024763 0.00040955 0.00045717 32597 2024-05-07 23:50:12,040 INFO [main.py:798]
{rank 0/128} MD step = 38500 step time: 00:00:00.334972 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 23:50:30,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 89.35 -8865.6 9792.9 -18658 -18658 0.00041907 0.00015239 0.0003024 32710 2024-05-07 23:51:06,118 INFO [main.py:798]
{rank 0/128} MD step = 38600 step time: 00:00:00.337499 Performance: 33.073 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 23:51:19,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 7720 89.844 -8956.6 9847 -18804 -18804 0.00038097 0.00022858 0.00051431 32789 2024-05-07 23:51:49,810 INFO [main.py:798]
{rank 0/128} MD step = 38700 step time: 00:00:00.312132 Performance: 33.087 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 23:52:18,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 7740 89.682 -9008.6 9829.3 -18838 -18838 0.00025716 0.00034288 0.0003524 32881 2024-05-07 23:52:52,837 INFO [main.py:798]
{rank 0/128} MD step = 38800 step time: 00:00:00.439933 Performance: 33.069 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 23:53:08,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 7760 91.424 -8565.2 10020 -18585 -18585 0.00015239 7.6195e-05 0.00036669 33000 2024-05-07 23:53:42,359 INFO [main.py:798]
{rank 0/128} MD step = 38900 step time: 00:00:00.349532 Performance: 33.074 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 23:54:00,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 90.261 -8886.6 9892.7 -18779 -18779 0.00041907 0.00034288 0.00048574 33114 2024-05-07 23:54:31,032 INFO [main.py:798]
{rank 0/128} MD step = 39000 step time: 00:00:00.283919 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 23:54:48,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 91.173 -8703.4 9992.7 -18696 -18696 0.00049527 0.00022858 0.00038097 33233 2024-05-07 23:55:24,291 INFO [main.py:798]
{rank 0/128} MD step = 39100 step time: 00:00:00.268601 Performance: 33.078 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 23:55:41,237 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 7820 91.145 -8711.5 9989.6 -18701 -18701 0.00045717 0.00045717 0.00059051 33312 2024-05-07 23:56:18,334 INFO [main.py:798]
{rank 0/128} MD step = 39200 step time: 00:00:00.292040 Performance: 33.075 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 23:56:43,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 7840 90.255 -8775.9 9892 -18668 -18668 0.00029525 0.00037145 0.00045717 33394 2024-05-07 23:57:20,303 INFO [main.py:798]
{rank 0/128} MD step = 39300 step time: 00:00:00.320412 Performance: 33.059 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 23:57:39,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 7860 90.437 -8805.4 9912 -18717 -18717 0.00024763 0.00047622 0.00040955 33506 2024-05-07 23:58:19,328 INFO [main.py:798]
{rank 0/128} MD step = 39400 step time: 00:00:00.414354 Performance: 33.048 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-07 23:58:39,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 7880 91.169 -8711 9992.2 -18703 -18703 0.00026668 0.00043812 0.00053336 33633 2024-05-07 23:59:15,671 INFO [main.py:798]
{rank 0/128} MD step = 39500 step time: 00:00:00.373758 Performance: 33.042 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-07 23:59:45,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 90.14 -8789.8 9879.5 -18669 -18669 0.00020001 0.00028573 0.00037145 33749 2024-05-08 00:00:22,878 INFO [main.py:798]
{rank 0/128} MD step = 39600 step time: 00:00:00.377408 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 00:00:42,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 89.543 -8989.3 9814 -18803 -18803 0.00022858 0.00044764 0.00038097 33832 2024-05-08 00:01:18,098 INFO [main.py:798]
{rank 0/128} MD step = 39700 step time: 00:00:00.379312 Performance: 33.013 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 00:01:34,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 90.745 -8773.3 9945.8 -18719 -18719 0.00038097 0.00036193 0.00040002 33933 2024-05-08 00:02:10,310 INFO [main.py:798]
{rank 0/128} MD step = 39800 step time: 00:00:00.393486 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 00:02:28,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 90.93 -8690.5 9966 -18657 -18657 0.00022858 0.00047622 0.00041907 34067 2024-05-08 00:03:02,771 INFO [main.py:798]
{rank 0/128} MD step = 39900 step time: 00:00:00.396707 Performance: 33.013 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 00:03:38,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 7980 89.68 -8858 9829.1 -18687 -18687 0.00017144 0.00045717 0.00040002 34163 2024-05-08 00:04:13,397 INFO [main.py:798]
{rank 0/128} MD step = 40000 step time: 00:00:00.458149 Performance: 32.985 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-08 00:04:40,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 91.038 -8778.6 9977.8 -18756 -18756 0.00016191 0.00022858 0.00049527 34259 2024-05-08 00:05:15,929 INFO [main.py:798]
{rank 0/128} MD step = 40100 step time: 00:00:00.418752 Performance: 32.969 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-08 00:05:32,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 8020 89.169 -8930.2 9773.1 -18703 -18703 0.00028573 0.00033335 0.00034288 34333 2024-05-08 00:06:06,836 INFO [main.py:798]
{rank 0/128} MD step = 40200 step time: 00:00:00.426665 Performance: 32.971 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-08 00:06:28,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 8040 90.324 -8671.8 9899.6 -18571 -18571 0.00032383 0.00033335 0.00034288 34476 2024-05-08 00:07:03,321 INFO [main.py:798]
{rank 0/128} MD step = 40300 step time: 00:00:00.412663 Performance: 32.965 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-08 00:07:37,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 90.511 -8740.1 9920.2 -18660 -18660 0.00032383 7.6195e-05 0.00044764 34579 2024-05-08 00:08:17,422 INFO [main.py:798]
{rank 0/128} MD step = 40400 step time: 00:00:00.438167 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-08 00:08:36,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 8080 89.072 -8913 9762.4 -18675 -18675 0.00032383 0.00030478 0.00026668 34675 2024-05-08 00:09:12,778 INFO [main.py:798]
{rank 0/128} MD step = 40500 step time: 00:00:00.346973 Performance: 32.927 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-08 00:09:30,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 89.767 -8878 9838.6 -18717 -18717 0.00015239 0.00034288 0.0003524 34790 2024-05-08 00:10:00,300 INFO [main.py:798]
{rank 0/128} MD step = 40600 step time: 00:00:00.320932 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-08 00:10:47,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 8120 90.115 -8776.8 9876.7 -18653 -18653 0.00026668 0.00027621 0.00024763 34884 2024-05-08 00:11:18,810 INFO [main.py:798]
{rank 0/128} MD step = 40700 step time: 00:00:00.319716 Performance: 32.894 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-08 00:11:29,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 8140 92.554 -8481.1 10144 -18625 -18625 0.00024287 0.00030478 0.00032383 34926 2024-05-08 00:12:13,550 INFO [main.py:798]
{rank 0/128} MD step = 40800 step time: 00:00:00.309284 Performance: 32.891 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 00:12:32,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 91.461 -8618.4 10024 -18643 -18643 0.00026668 0.00024763 0.00049527 35062 2024-05-08 00:13:07,875 INFO [main.py:798]
{rank 0/128} MD step = 40900 step time: 00:00:00.297286 Performance: 32.888 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 00:13:38,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 8180 89.614 -8978.6 9821.8 -18800 -18800 0.00040002 0.00028573 0.00046193 35141 2024-05-08 00:14:15,111 INFO [main.py:798]
{rank 0/128} MD step = 41000 step time: 00:00:00.333714 Performance: 32.866 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 00:14:39,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 90.421 -8988 9910.2 -18898 -18898 0.00047622 0.00026668 0.00047622 35213 2024-05-08 00:15:17,047 INFO [main.py:798]
{rank 0/128} MD step = 41100 step time: 00:00:00.423638 Performance: 32.851 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 00:15:33,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 8220 90.203 -8775.6 9886.4 -18662 -18662 0.00053336 0.00022858 0.00049527 35346 2024-05-08 00:16:03,964 INFO [main.py:798]
{rank 0/128} MD step = 41200 step time: 00:00:00.322702 Performance: 32.860 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 00:16:18,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 8240 91.081 -8833.7 9982.5 -18816 -18816 0.00030478 0.00022858 0.00051431 35385 2024-05-08 00:16:49,926 INFO [main.py:798]
{rank 0/128} MD step = 41300 step time: 00:00:00.297350 Performance: 32.870 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 00:17:07,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 90.326 -9010 9899.8 -18910 -18910 0.00040002 0.00034288 0.00032383 35476 2024-05-08 00:17:36,083 INFO [main.py:798]
{rank 0/128} MD step = 41400 step time: 00:00:00.256871 Performance: 32.880 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 00:18:05,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 8280 89.847 -8833.7 9847.3 -18681 -18681 0.00026668 0.00030478 0.00034288 35606 2024-05-08 00:18:38,432 INFO [main.py:798]
{rank 0/128} MD step = 41500 step time: 00:00:00.277155 Performance: 32.865 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 00:18:56,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 88.104 -9044 9656.3 -18700 -18700 0.00030478 7.6195e-05 0.00052384 35717 2024-05-08 00:19:24,302 INFO [main.py:798]
{rank 0/128} MD step = 41600 step time: 00:00:00.316265 Performance: 32.875 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 00:19:36,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 8320 89.761 -8978.2 9837.9 -18816 -18816 0.00030478 0.00030478 0.0004286 35853 2024-05-08 00:20:11,496 INFO [main.py:798]
{rank 0/128} MD step = 41700 step time: 00:00:00.356562 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 00:20:30,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 8340 89.811 -9030.9 9843.4 -18874 -18874 0.00028573 0.00024763 0.00033335 35928 2024-05-08 00:21:01,600 INFO [main.py:798]
{rank 0/128} MD step = 41800 step time: 00:00:00.296551 Performance: 32.887 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 00:21:15,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 8360 90.243 -8974.2 9890.8 -18865 -18865 0.00034288 0.00022858 0.00057146 36035 2024-05-08 00:21:55,790 INFO [main.py:798]
{rank 0/128} MD step = 41900 step time: 00:00:00.331012 Performance: 32.884 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 00:22:09,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 8380 89.937 -8981 9857.2 -18838 -18838 0.0003524 0.00019049 0.00028573 36137 2024-05-08 00:22:40,021 INFO [main.py:798]
{rank 0/128} MD step = 42000 step time: 00:00:00.347718 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-08 00:22:53,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 91.23 -8907.7 9998.9 -18907 -18907 0.0004286 0.00053336 0.00041907 36276 2024-05-08 00:23:22,758 INFO [main.py:798]
{rank 0/128} MD step = 42100 step time: 00:00:00.363715 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-08 00:23:35,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 8420 90.313 -8914.6 9898.4 -18813 -18813 0.00030478 0.00034288 0.00038097 36413 2024-05-08 00:24:07,679 INFO [main.py:798]
{rank 0/128} MD step = 42200 step time: 00:00:00.367551 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-08 00:24:21,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 8440 91.226 -8919.2 9998.5 -18918 -18918 0.00040002 0.00024763 0.00060956 36499 2024-05-08 00:24:53,480 INFO [main.py:798]
{rank 0/128} MD step = 42300 step time: 00:00:00.314558 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-08 00:25:06,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 8460 90.553 -9080.3 9924.7 -19005 -19005 0.00038097 0.00028573 0.00036193 36621 2024-05-08 00:25:37,313 INFO [main.py:798]
{rank 0/128} MD step = 42400 step time: 00:00:00.314717 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-08 00:26:01,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 8480 89.995 -9040.1 9863.5 -18904 -18904 0.00027621 0.00036193 0.00049527 36750 2024-05-08 00:26:32,875 INFO [main.py:798]
{rank 0/128} MD step = 42500 step time: 00:00:00.320711 Performance: 32.941 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-08 00:26:48,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 90.316 -8826.6 9898.7 -18725 -18725 0.00051431 0.0003905 0.00036193 36855 2024-05-08 00:27:18,958 INFO [main.py:798]
{rank 0/128} MD step = 42600 step time: 00:00:00.283512 Performance: 32.950 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-08 00:27:31,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 90.621 -8903.7 9932.2 -18836 -18836 0.00026668 5.7146e-05 0.00043812 36959 2024-05-08 00:28:02,230 INFO [main.py:798]
{rank 0/128} MD step = 42700 step time: 00:00:00.316443 Performance: 32.964 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-08 00:30:58,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 8540 89.064 -9026.7 9761.5 -18788 -18788 0.00024763 0.00036193 0.00048574 37087 2024-05-08 00:31:43,447 INFO [main.py:798]
{rank 0/128} MD step = 42800 step time: 00:00:00.321823 Performance: 32.717 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:34:33,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 8560 88.774 -9104.8 9729.7 -18835 -18835 0.00041907 0.00026668 0.00017144 37214 2024-05-08 00:35:00,984 INFO [main.py:798]
{rank 0/128} MD step = 42900 step time: 00:00:00.267874 Performance: 32.510 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-08 00:41:42,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 8580 90.283 -9031.6 9895.1 -18927 -18927 0.00022858 0.00030478 0.00038097 37304 2024-05-08 00:42:30,936 INFO [main.py:798]
{rank 0/128} MD step = 43000 step time: 00:00:00.252162 Performance: 31.955 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-08 00:46:39,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 89.408 -9157.3 9799.2 -18957 -18957 0.00030002 0.00036193 0.00027621 37431 2024-05-08 00:47:10,996 INFO [main.py:798]
{rank 0/128} MD step = 43100 step time: 00:00:00.285843 Performance: 31.648 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-08 00:49:12,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 8620 89.132 -9144.4 9769 -18913 -18913 0.00030478 0.00051908 0.00055241 37554 2024-05-08 00:49:51,350 INFO [main.py:798]
{rank 0/128} MD step = 43200 step time: 00:00:00.265987 Performance: 31.507 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-08 00:51:09,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 8640 89.424 -9142.2 9800.9 -18943 -18943 0.00040002 0.0003143 0.00051431 37609 2024-05-08 00:51:40,410 INFO [main.py:798]
{rank 0/128} MD step = 43300 step time: 00:00:00.317460 Performance: 31.435 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-08 00:53:34,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 8660 88.658 -9365.7 9717 -19083 -19083 0.00026668 0.00034288 0.00026668 37700 2024-05-08 00:54:06,671 INFO [main.py:798]
{rank 0/128} MD step = 43400 step time: 00:00:00.321634 Performance: 31.315 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-08 00:56:50,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 89.925 -9209.4 9855.9 -19065 -19065 0.00022858 0.0004286 0.0003524 37840 2024-05-08 00:57:17,013 INFO [main.py:798]
{rank 0/128} MD step = 43500 step time: 00:00:00.279583 Performance: 31.140 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-08 01:00:06,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 89.854 -9327.8 9848.1 -19176 -19176 0.0002643 0.00036193 0.00041907 37905 2024-05-08 01:00:35,568 INFO [main.py:798]
{rank 0/128} MD step = 43600 step time: 00:00:00.324423 Performance: 30.957 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-08 01:02:00,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 8720 91.294 -8768.8 10006 -18775 -18775 0.00038097 0.00036193 0.00027621 38092 2024-05-08 01:02:54,488 INFO [main.py:798]
{rank 0/128} MD step = 43700 step time: 00:00:00.270969 Performance: 30.852 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-08 01:06:58,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 8740 89.985 -9182.2 9862.5 -19045 -19045 0.00022858 0.00026668 0.00052384 38141 2024-05-08 01:07:31,492 INFO [main.py:798]
{rank 0/128} MD step = 43800 step time: 00:00:00.276987 Performance: 30.576 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-08 01:10:07,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 8760 92.096 -8990.7 10094 -19084 -19084 0.00028573 0.00026668 0.00034764 38279 2024-05-08 01:10:36,742 INFO [main.py:798]
{rank 0/128} MD step = 43900 step time: 00:00:00.308910 Performance: 30.419 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-08 01:12:21,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 8780 89.939 -9445.8 9857.5 -19303 -19303 0.00034288 0.00022858 0.00030478 38335 2024-05-08 01:13:16,980 INFO [main.py:798]
{rank 0/128} MD step = 44000 step time: 00:00:00.271473 Performance: 30.293 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 01:15:01,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 90.072 -9360.9 9872 -19233 -19233 0.00028573 0.00033335 0.00038097 38473 2024-05-08 01:15:29,028 INFO [main.py:798]
{rank 0/128} MD step = 44100 step time: 00:00:00.298824 Performance: 30.203 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 01:16:41,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 8820 90.546 -9267 9924 -19191 -19191 0.00015239 0.00049527 0.00054289 38557 2024-05-08 01:17:10,020 INFO [main.py:798]
{rank 0/128} MD step = 44200 step time: 00:00:00.252996 Performance: 30.151 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 01:17:25,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 8840 89.679 -9382 9829 -19211 -19211 0.00044288 0.00030478 0.00036193 38687 2024-05-08 01:18:10,353 INFO [main.py:798]
{rank 0/128} MD step = 44300 step time: 00:00:00.278186 Performance: 30.147 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 01:20:47,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 8860 90.46 -9311.6 9914.5 -19226 -19226 7.6195e-05 0.00027621 0.00034288 38780 2024-05-08 01:21:16,333 INFO [main.py:798]
{rank 0/128} MD step = 44400 step time: 00:00:00.278717 Performance: 29.996 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 01:22:01,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 8880 89.104 -9250.7 9765.9 -19017 -19017 0.00020001 0.00026668 0.00039526 38898 2024-05-08 01:22:30,629 INFO [main.py:798]
{rank 0/128} MD step = 44500 step time: 00:00:00.287134 Performance: 29.976 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 01:23:22,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 89.744 -9672.2 9836.1 -19508 -19508 0.00022858 0.00034288 0.00041907 38964 2024-05-08 01:23:57,732 INFO [main.py:798]
{rank 0/128} MD step = 44600 step time: 00:00:00.308755 Performance: 29.942 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 01:25:36,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 91.415 -9213.6 10019 -19233 -19233 0.00030478 0.00026668 0.00028573 39087 2024-05-08 01:26:06,066 INFO [main.py:798]
{rank 0/128} MD step = 44700 step time: 00:00:00.290898 Performance: 29.860 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 01:27:32,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 8940 89.836 -9384.1 9846.1 -19230 -19230 0.00026668 0.00045717 0.00045717 39221 2024-05-08 01:28:03,174 INFO [main.py:798]
{rank 0/128} MD step = 44800 step time: 00:00:00.330123 Performance: 29.792 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 01:29:37,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 88.877 -9516.1 9741 -19257 -19257 0.00016191 0.00038097 0.00041907 39311 2024-05-08 01:30:08,719 INFO [main.py:798]
{rank 0/128} MD step = 44900 step time: 00:00:00.298162 Performance: 29.715 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 01:30:56,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 8980 89.345 -9488 9792.3 -19280 -19280 0.00020001 0.00038097 0.00032383 39417 2024-05-08 01:31:53,238 INFO [main.py:798]
{rank 0/128} MD step = 45000 step time: 00:00:00.253254 Performance: 29.662 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 01:33:04,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 89.016 -9455.3 9756.3 -19212 -19212 0.00040002 0.00015239 0.00051908 39525 2024-05-08 01:33:32,803 INFO [main.py:798]
{rank 0/128} MD step = 45100 step time: 00:00:00.254423 Performance: 29.616 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 01:34:46,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 9020 90.823 -9269.6 9954.3 -19224 -19224 0.00038097 0.0003524 0.00034288 39641 2024-05-08 01:35:15,815 INFO [main.py:798]
{rank 0/128} MD step = 45200 step time: 00:00:00.279991 Performance: 29.566 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 01:36:27,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 9040 90.06 -9291.8 9870.6 -19162 -19162 0.00030478 0.00015239 0.00032383 39737 2024-05-08 01:36:57,606 INFO [main.py:798]
{rank 0/128} MD step = 45300 step time: 00:00:00.270074 Performance: 29.517 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 01:38:07,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 89.326 -9510.1 9790.2 -19300 -19300 0.00024763 0.00041907 0.0003524 39830 2024-05-08 01:38:38,151 INFO [main.py:798]
{rank 0/128} MD step = 45400 step time: 00:00:00.317667 Performance: 29.471 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 01:39:33,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 9080 89.611 -9549.1 9821.5 -19371 -19371 0.00023811 0.00022858 0.00050003 39964 2024-05-08 01:40:04,931 INFO [main.py:798]
{rank 0/128} MD step = 45500 step time: 00:00:00.294267 Performance: 29.440 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 01:40:31,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 90.388 -9232.9 9906.6 -19139 -19139 0.00026668 0.00024763 0.00043812 40046 2024-05-08 01:41:01,254 INFO [main.py:798]
{rank 0/128} MD step = 45600 step time: 00:00:00.279318 Performance: 29.442 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 01:42:16,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 9120 89.85 -9396.6 9847.7 -19244 -19244 0.00045717 0.00022858 0.00047146 40179 2024-05-08 01:42:46,821 INFO [main.py:798]
{rank 0/128} MD step = 45700 step time: 00:00:00.370274 Performance: 29.391 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 01:43:39,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 9140 90.711 -9363.7 9942 -19306 -19306 0.00028573 0.00027621 0.00041907 40281 2024-05-08 01:44:11,420 INFO [main.py:798]
{rank 0/128} MD step = 45800 step time: 00:00:00.294870 Performance: 29.363 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 01:44:54,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 89.932 -9491.7 9856.7 -19348 -19348 0.00022858 0.0002143 0.00041907 40385 2024-05-08 01:45:26,858 INFO [main.py:798]
{rank 0/128} MD step = 45900 step time: 00:00:00.301639 Performance: 29.345 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 01:46:35,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 9180 88.109 -9566.8 9656.9 -19224 -19224 0.00015239 0.00034288 0.00032383 40504 2024-05-08 01:47:08,012 INFO [main.py:798]
{rank 0/128} MD step = 46000 step time: 00:00:00.286305 Performance: 29.299 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 01:48:37,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 90.137 -9412.3 9879.1 -19291 -19291 0.00022858 0.00024763 0.00038097 40656 2024-05-08 01:49:10,473 INFO [main.py:798]
{rank 0/128} MD step = 46100 step time: 00:00:00.258515 Performance: 29.231 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 01:51:25,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 88.582 -9467.8 9708.7 -19177 -19177 0.00028573 0.00024763 0.00021906 40748 2024-05-08 01:52:00,330 INFO [main.py:798]
{rank 0/128} MD step = 46200 step time: 00:00:00.376501 Performance: 29.113 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 01:53:33,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 89.162 -9430.1 9772.3 -19202 -19202 0.00030478 0.00030478 0.00051431 40864 2024-05-08 01:54:00,378 INFO [main.py:798]
{rank 0/128} MD step = 46300 step time: 00:00:00.261338 Performance: 29.049 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 01:54:26,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 9260 89.809 -9499.2 9843.2 -19342 -19342 0.00030478 0.00019049 0.00041907 40939 2024-05-08 01:54:55,436 INFO [main.py:798]
{rank 0/128} MD step = 46400 step time: 00:00:00.260773 Performance: 29.053 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 01:56:06,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 91.373 -9190 10015 -19205 -19205 0.00015239 0.00030478 0.00054765 41104 2024-05-08 01:56:32,754 INFO [main.py:798]
{rank 0/128} MD step = 46500 step time: 00:00:00.250642 Performance: 29.014 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 01:58:07,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 89.276 -9525.3 9784.7 -19310 -19310 0.00022858 0.00030478 0.00045717 41215 2024-05-08 01:58:33,470 INFO [main.py:798]
{rank 0/128} MD step = 46600 step time: 00:00:00.269793 Performance: 28.950 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 01:59:33,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 9320 89.267 -9427.5 9783.8 -19211 -19211 0.00026668 0.00028573 0.00055241 41316 2024-05-08 02:00:16,954 INFO [main.py:798]
{rank 0/128} MD step = 46700 step time: 00:00:00.391000 Performance: 28.905 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 02:01:16,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 9340 90.637 -9366.9 9933.9 -19301 -19301 0.00027621 0.00030478 0.00053813 41448 2024-05-08 02:01:53,309 INFO [main.py:798]
{rank 0/128} MD step = 46800 step time: 00:00:00.344704 Performance: 28.867 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 02:02:23,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 9360 89.812 -9284.3 9843.6 -19128 -19128 0.00019049 0.00026668 0.00040002 41579 2024-05-08 02:03:00,827 INFO [main.py:798]
{rank 0/128} MD step = 46900 step time: 00:00:00.290704 Performance: 28.859 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 02:03:49,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 90.273 -9492.9 9894 -19387 -19387 0.00047622 0.00022858 0.00034288 41659 2024-05-08 02:04:19,751 INFO [main.py:798]
{rank 0/128} MD step = 47000 step time: 00:00:00.314120 Performance: 28.839 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 02:04:42,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 89.33 -9620.4 9790.7 -19411 -19411 0.00038097 0.00024763 0.00040955 41762 2024-05-08 02:05:15,576 INFO [main.py:798]
{rank 0/128} MD step = 47100 step time: 00:00:00.334328 Performance: 28.844 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 02:06:58,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 9420 89.342 -9556.4 9792 -19348 -19348 0.00030478 0.00026668 0.00032383 41847 2024-05-08 02:07:30,443 INFO [main.py:798]
{rank 0/128} MD step = 47200 step time: 00:00:00.310346 Performance: 28.767 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 02:08:33,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 90.584 -9392.5 9928.1 -19321 -19321 0.00040002 8.5719e-05 0.00030478 41999 2024-05-08 02:09:05,118 INFO [main.py:798]
{rank 0/128} MD step = 47300 step time: 00:00:00.275066 Performance: 28.732 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 02:10:31,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 88.821 -9434.2 9734.9 -19169 -19169 0.00030478 0.00055241 0.00049527 42110 2024-05-08 02:10:59,950 INFO [main.py:798]
{rank 0/128} MD step = 47400 step time: 00:00:00.324595 Performance: 28.677 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 02:11:29,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 9480 89.192 -9351.7 9775.6 -19127 -19127 0.00032383 0.0003143 0.00026668 42209 2024-05-08 02:12:08,364 INFO [main.py:798]
{rank 0/128} MD step = 47500 step time: 00:00:00.293683 Performance: 28.669 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 02:12:56,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 89.185 -9311.6 9774.8 -19086 -19086 0.00026668 0.00038097 0.00029525 42317 2024-05-08 02:13:29,808 INFO [main.py:798]
{rank 0/128} MD step = 47600 step time: 00:00:00.300765 Performance: 28.648 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 02:15:04,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 9520 90.376 -9068.5 9905.3 -18974 -18974 8.5719e-05 0.00036193 0.00044764 42453 2024-05-08 02:15:36,378 INFO [main.py:798]
{rank 0/128} MD step = 47700 step time: 00:00:00.338637 Performance: 28.582 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 02:16:06,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 9540 90.196 -9126.3 9885.6 -19012 -19012 0.00033335 0.0003143 0.00036193 42566 2024-05-08 02:16:36,053 INFO [main.py:798]
{rank 0/128} MD step = 47800 step time: 00:00:00.300295 Performance: 28.583 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 02:17:01,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 9560 91.045 -9257.6 9978.7 -19236 -19236 0.00020001 0.00049527 0.00051431 42616 2024-05-08 02:17:44,372 INFO [main.py:798]
{rank 0/128} MD step = 47900 step time: 00:00:00.330364 Performance: 28.575 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 02:18:18,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 9580 89.613 -9284.9 9821.6 -19107 -19107 0.00045717 0.00019049 0.00043812 42803 2024-05-08 02:18:49,282 INFO [main.py:798]
{rank 0/128} MD step = 48000 step time: 00:00:00.299451 Performance: 28.571 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 02:19:08,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 89.861 -9339.4 9848.9 -19188 -19188 0.00030478 0.00034288 0.00028573 42902 2024-05-08 02:19:38,661 INFO [main.py:798]
{rank 0/128} MD step = 48100 step time: 00:00:00.321035 Performance: 28.582 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 02:21:13,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 9620 90.045 -9274.5 9869.1 -19144 -19144 0.00038097 0.00024763 0.00044764 43003 2024-05-08 02:21:41,815 INFO [main.py:798]
{rank 0/128} MD step = 48200 step time: 00:00:00.335579 Performance: 28.520 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 02:21:55,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 9640 90.549 -9246.5 9924.3 -19171 -19171 0.0003143 0.00030478 0.00040002 43129 2024-05-08 02:22:27,140 INFO [main.py:798]
{rank 0/128} MD step = 48300 step time: 00:00:00.325610 Performance: 28.535 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 02:22:43,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 90.484 -9021.7 9917.2 -18939 -18939 0.00030478 0.00034288 0.00038097 43242 2024-05-08 02:23:14,384 INFO [main.py:798]
{rank 0/128} MD step = 48400 step time: 00:00:00.304885 Performance: 28.548 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 02:24:43,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 9680 90.119 -9120.3 9877.1 -18997 -18997 0.00041907 7.6195e-05 0.00036193 43359 2024-05-08 02:25:19,083 INFO [main.py:798]
{rank 0/128} MD step = 48500 step time: 00:00:00.358408 Performance: 28.486 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 02:26:03,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 89.708 -9242.5 9832.1 -19075 -19075 0.00045717 0.00019049 0.00039526 43463 2024-05-08 02:26:57,897 INFO [main.py:798]
{rank 0/128} MD step = 48600 step time: 00:00:00.377009 Performance: 28.449 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 02:27:41,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 9720 90.402 -9089.9 9908.2 -18998 -18998 0.00044288 0.00038097 0.00043812 43566 2024-05-08 02:28:07,617 INFO [main.py:798]
{rank 0/128} MD step = 48700 step time: 00:00:00.301346 Performance: 28.441 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 02:29:06,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 9740 88.686 -9274.1 9720.1 -18994 -18994 0.00033335 0.00022858 0.00051431 43672 2024-05-08 02:29:38,277 INFO [main.py:798]
{rank 0/128} MD step = 48800 step time: 00:00:00.349857 Performance: 28.412 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 02:31:20,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 9760 90.339 -9179.6 9901.3 -19081 -19081 0.00038097 0.00041907 0.00043336 43780 2024-05-08 02:31:53,185 INFO [main.py:798]
{rank 0/128} MD step = 48900 step time: 00:00:00.301593 Performance: 28.341 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 02:33:19,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 9780 89.957 -9072.5 9859.4 -18932 -18932 0.00040002 8.5719e-05 0.00038097 43918 2024-05-08 02:34:19,088 INFO [main.py:798]
{rank 0/128} MD step = 49000 step time: 00:00:00.373329 Performance: 28.261 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 02:35:14,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 90.202 -9034.2 9886.3 -18920 -18920 0.00028573 0.00047622 0.00036193 44028 2024-05-08 02:35:46,674 INFO [main.py:798]
{rank 0/128} MD step = 49100 step time: 00:00:00.352593 Performance: 28.236 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 02:37:47,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 9820 90.601 -9113.9 9930 -19044 -19044 0.00030478 0.00024763 0.00034288 44115 2024-05-08 02:38:17,891 INFO [main.py:798]
{rank 0/128} MD step = 49200 step time: 00:00:00.275359 Performance: 28.152 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 02:39:16,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 9840 87.912 -9318.9 9635.2 -18954 -18954 0.00016191 0.00024763 0.00041907 44248 2024-05-08 02:39:48,745 INFO [main.py:798]
{rank 0/128} MD step = 49300 step time: 00:00:00.384746 Performance: 28.125 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 02:41:13,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 9860 89.186 -9187.3 9774.9 -18962 -18962 0.00053336 0.00019049 0.00026668 44368 2024-05-08 02:41:47,940 INFO [main.py:798]
{rank 0/128} MD step = 49400 step time: 00:00:00.297826 Performance: 28.071 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 02:42:21,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 9880 89.647 -9067.7 9825.4 -18893 -18893 0.00022858 0.00019049 0.00028573 44495 2024-05-08 02:42:49,545 INFO [main.py:798]
{rank 0/128} MD step = 49500 step time: 00:00:00.304743 Performance: 28.071 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 02:43:34,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 90.215 -8894.1 9887.6 -18782 -18782 0.00041907 0.00038097 0.0003524 44595 2024-05-08 02:44:07,429 INFO [main.py:798]
{rank 0/128} MD step = 49600 step time: 00:00:00.295858 Performance: 28.056 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 02:44:36,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 9920 91.147 -8947.3 9989.8 -18937 -18937 0.00053336 0.00052384 0.00045717 44680 2024-05-08 02:45:09,738 INFO [main.py:798]
{rank 0/128} MD step = 49700 step time: 00:00:00.318022 Performance: 28.055 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 02:45:55,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 9940 89.584 -9035.5 9818.5 -18854 -18854 0.00022858 0.00030478 0.00041907 44810 2024-05-08 02:46:26,684 INFO [main.py:798]
{rank 0/128} MD step = 49800 step time: 00:00:00.308489 Performance: 28.041 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 02:46:50,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 9960 90.097 -8842 9874.7 -18717 -18717 0.00022858 0.00022858 0.00040955 44937 2024-05-08 02:47:26,013 INFO [main.py:798]
{rank 0/128} MD step = 49900 step time: 00:00:00.347124 Performance: 28.043 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 02:47:54,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 9980 88.42 -8999.4 9690.9 -18690 -18690 0.00026668 0.00026668 0.00022858 45041 2024-05-08 02:48:22,143 INFO [main.py:798]
{rank 0/128} MD step = 50000 step time: 00:00:00.275985 Performance: 28.048 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 02:48:56,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 88.852 -8966.2 9738.3 -18705 -18705 0.00026668 0.00020954 0.00051431 45158 2024-05-08 02:49:26,432 INFO [main.py:798]
{rank 0/128} MD step = 50100 step time: 00:00:00.319649 Performance: 28.046 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 02:49:53,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 10020 89.303 -8791.9 9787.7 -18580 -18580 0.00045717 0.00019049 0.00047622 45261 2024-05-08 02:50:24,359 INFO [main.py:798]
{rank 0/128} MD step = 50200 step time: 00:00:00.333955 Performance: 28.049 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 02:50:42,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 10040 90.287 -8936.5 9895.5 -18832 -18832 0.00017144 0.00026668 0.00026668 45362 2024-05-08 02:51:14,334 INFO [main.py:798]
{rank 0/128} MD step = 50300 step time: 00:00:00.319708 Performance: 28.060 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 02:51:41,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 10060 91.309 -8868.6 10008 -18876 -18876 0.00034288 0.00036193 0.00045717 45465 2024-05-08 02:52:11,048 INFO [main.py:798]
{rank 0/128} MD step = 50400 step time: 00:00:00.300754 Performance: 28.064 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 02:52:39,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 10080 91.335 -8687 10010 -18697 -18697 0.00022858 0.00034288 0.00030478 45615 2024-05-08 02:53:09,847 INFO [main.py:798]
{rank 0/128} MD step = 50500 step time: 00:00:00.315512 Performance: 28.067 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 02:53:35,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 89.824 -8613.7 9844.8 -18458 -18458 0.00018096 0.00030478 0.00048574 45751 2024-05-08 02:54:06,207 INFO [main.py:798]
{rank 0/128} MD step = 50600 step time: 00:00:00.270580 Performance: 28.071 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 02:54:35,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 89.737 -8763.4 9835.3 -18599 -18599 0.00036193 0.00020001 0.00041907 45818 2024-05-08 02:55:02,606 INFO [main.py:798]
{rank 0/128} MD step = 50700 step time: 00:00:00.279560 Performance: 28.076 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 02:57:15,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 10140 89.839 -8772.6 9846.5 -18619 -18619 0.00030478 0.00024763 0.00034288 45903 2024-05-08 02:57:45,202 INFO [main.py:798]
{rank 0/128} MD step = 50800 step time: 00:00:00.284168 Performance: 27.986 ns/day 0.858 hours/ns 1.620 steps/s 2024-05-08 02:57:59,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 10160 90.33 -8635.1 9900.3 -18535 -18535 0.00028573 0.00026668 0.00045717 46031 2024-05-08 02:58:31,258 INFO [main.py:798]
{rank 0/128} MD step = 50900 step time: 00:00:00.301052 Performance: 28.000 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 02:58:49,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 10180 90.129 -8518.5 9878.3 -18397 -18397 0.00034288 0.00028573 0.00032383 46153 2024-05-08 02:59:20,527 INFO [main.py:798]
{rank 0/128} MD step = 51000 step time: 00:00:00.299512 Performance: 28.011 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 02:59:37,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 91.217 -8575.6 9997.5 -18573 -18573 0.00030478 0.00023335 0.00049527 46287 2024-05-08 03:00:08,558 INFO [main.py:798]
{rank 0/128} MD step = 51100 step time: 00:00:00.339195 Performance: 28.023 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 03:00:23,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 10220 89.883 -8857.6 9851.3 -18709 -18709 0.00038097 0.00020954 0.00045717 46375 2024-05-08 03:00:57,924 INFO [main.py:798]
{rank 0/128} MD step = 51200 step time: 00:00:00.332655 Performance: 28.034 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 03:01:14,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 10240 89.819 -8750.2 9844.3 -18594 -18594 0.00012382 0.00028573 0.00048574 46482 2024-05-08 03:01:44,042 INFO [main.py:798]
{rank 0/128} MD step = 51300 step time: 00:00:00.283883 Performance: 28.048 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 03:02:14,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 10260 90.239 -8598.3 9890.3 -18489 -18489 0.00019049 0.00030478 0.00057146 46601 2024-05-08 03:02:51,899 INFO [main.py:798]
{rank 0/128} MD step = 51400 step time: 00:00:00.301230 Performance: 28.042 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 03:03:06,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 10280 90.419 -8676.4 9910 -18586 -18586 0.00016191 0.00020954 0.00026668 46738 2024-05-08 03:03:40,661 INFO [main.py:798]
{rank 0/128} MD step = 51500 step time: 00:00:00.329460 Performance: 28.053 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 03:04:01,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 90.563 -8733.1 9925.8 -18659 -18659 0.00030478 0.00034288 0.00049527 46845 2024-05-08 03:04:29,587 INFO [main.py:798]
{rank 0/128} MD step = 51600 step time: 00:00:00.325489 Performance: 28.065 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 03:04:49,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 90.338 -8831 9901.2 -18732 -18732 0.00036193 0.00027621 0.00040955 46953 2024-05-08 03:05:19,394 INFO [main.py:798]
{rank 0/128} MD step = 51700 step time: 00:00:00.311125 Performance: 28.075 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 03:06:21,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 10340 90.502 -8611.8 9919.1 -18531 -18531 0.00034288 0.00023811 0.00045717 47091 2024-05-08 03:06:49,485 INFO [main.py:798]
{rank 0/128} MD step = 51800 step time: 00:00:00.341470 Performance: 28.050 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 03:07:16,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 10360 90.446 -8767.3 9913 -18680 -18680 0.00032383 0.00030478 0.00019049 47184 2024-05-08 03:07:48,245 INFO [main.py:798]
{rank 0/128} MD step = 51900 step time: 00:00:00.367135 Performance: 28.052 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 03:08:25,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 10380 90.664 -8691.2 9936.9 -18628 -18628 0.0001381 0.00037145 0.00034288 47261 2024-05-08 03:08:56,513 INFO [main.py:798]
{rank 0/128} MD step = 52000 step time: 00:00:00.328528 Performance: 28.047 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 03:09:28,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 90.736 -8686.3 9944.8 -18631 -18631 0.00020001 0.00019049 0.00054289 47362 2024-05-08 03:10:01,479 INFO [main.py:798]
{rank 0/128} MD step = 52100 step time: 00:00:00.316710 Performance: 28.044 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 03:10:45,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 10420 90.524 -8688 9921.5 -18610 -18610 0.00017144 0.00019049 0.00036193 47510 2024-05-08 03:11:13,006 INFO [main.py:798]
{rank 0/128} MD step = 52200 step time: 00:00:00.284497 Performance: 28.035 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 03:11:58,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 10440 90.356 -8554.5 9903.2 -18458 -18458 0.00026668 0.00038097 0.00033811 47616 2024-05-08 03:12:31,730 INFO [main.py:798]
{rank 0/128} MD step = 52300 step time: 00:00:00.316719 Performance: 28.020 ns/day 0.857 hours/ns 1.622 steps/s 2024-05-08 03:12:58,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 90.382 -8731.7 9906 -18638 -18638 0.00045717 0.00028573 0.00049527 47710 2024-05-08 03:13:33,269 INFO [main.py:798]
{rank 0/128} MD step = 52400 step time: 00:00:00.266220 Performance: 28.020 ns/day 0.857 hours/ns 1.622 steps/s 2024-05-08 03:13:51,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 10480 89.552 -8702.9 9815 -18518 -18518 0.00030478 0.0003143 0.00041907 47824 2024-05-08 03:14:22,607 INFO [main.py:798]
{rank 0/128} MD step = 52500 step time: 00:00:00.253981 Performance: 28.031 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 03:14:56,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 90.987 -8491.6 9972.3 -18464 -18464 0.00024763 0.00026668 0.00039764 47909 2024-05-08 03:15:25,597 INFO [main.py:798]
{rank 0/128} MD step = 52600 step time: 00:00:00.262271 Performance: 28.030 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 03:16:18,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 10520 90.122 -8659.8 9877.4 -18537 -18537 0.00026668 0.00022858 0.0003524 48019 2024-05-08 03:16:48,111 INFO [main.py:798]
{rank 0/128} MD step = 52700 step time: 00:00:00.302681 Performance: 28.012 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 03:17:08,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 89.644 -8814 9825.1 -18639 -18639 0.00030478 0.00022858 0.00029049 48141 2024-05-08 03:17:38,420 INFO [main.py:798]
{rank 0/128} MD step = 52800 step time: 00:00:00.316060 Performance: 28.022 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 03:18:41,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 10560 90.02 -8644.9 9866.3 -18511 -18511 7.6195e-05 0.00036193 0.00048574 48256 2024-05-08 03:19:15,791 INFO [main.py:798]
{rank 0/128} MD step = 52900 step time: 00:00:00.296171 Performance: 27.991 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 03:20:37,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 10580 89.925 -8747.8 9855.9 -18604 -18604 0.00034288 0.00040002 0.00049527 48369 2024-05-08 03:21:11,297 INFO [main.py:798]
{rank 0/128} MD step = 53000 step time: 00:00:00.252147 Performance: 27.945 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 03:21:56,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 90.368 -8603.8 9904.5 -18508 -18508 0.00020954 0.00018096 0.00040955 48469 2024-05-08 03:22:22,907 INFO [main.py:798]
{rank 0/128} MD step = 53100 step time: 00:00:00.255189 Performance: 27.937 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 03:22:59,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 10620 89.214 -8808.9 9777.9 -18587 -18587 0.00034288 0.00030478 0.00038097 48544 2024-05-08 03:23:44,422 INFO [main.py:798]
{rank 0/128} MD step = 53200 step time: 00:00:00.278080 Performance: 27.920 ns/day 0.860 hours/ns 1.616 steps/s 2024-05-08 03:24:20,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 10640 91.383 -8656.2 10016 -18672 -18672 0.00040955 0.00038097 0.00045717 48647 2024-05-08 03:24:54,775 INFO [main.py:798]
{rank 0/128} MD step = 53300 step time: 00:00:00.306801 Performance: 27.913 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 03:25:16,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 89.458 -8887.4 9804.7 -18692 -18692 0.00024763 0.00026192 0.00041907 48764 2024-05-08 03:25:45,343 INFO [main.py:798]
{rank 0/128} MD step = 53400 step time: 00:00:00.314230 Performance: 27.922 ns/day 0.860 hours/ns 1.616 steps/s 2024-05-08 03:25:58,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 10680 90.064 -8840.2 9871.1 -18711 -18711 0.00022858 7.6195e-05 0.00049527 48873 2024-05-08 03:26:28,004 INFO [main.py:798]
{rank 0/128} MD step = 53500 step time: 00:00:00.326002 Performance: 27.939 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 03:26:38,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 92.227 -8738.2 10108 -18846 -18846 0.00032383 0.00038097 0.0003905 48984 2024-05-08 03:27:09,538 INFO [main.py:798]
{rank 0/128} MD step = 53600 step time: 00:00:00.322703 Performance: 27.956 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 03:27:22,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 10720 90.795 -8785.5 9951.2 -18737 -18737 0.00018096 0.00040002 0.00033811 49073 2024-05-08 03:27:57,529 INFO [main.py:798]
{rank 0/128} MD step = 53700 step time: 00:00:00.345741 Performance: 27.967 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 03:28:14,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 10740 90.495 -8951.1 9918.4 -18869 -18869 0.00030478 0.00018096 0.00044764 49204 2024-05-08 03:28:44,163 INFO [main.py:798]
{rank 0/128} MD step = 53800 step time: 00:00:00.322001 Performance: 27.980 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 03:28:56,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 10760 89.777 -8946.4 9839.7 -18786 -18786 0.00028573 0.00020954 0.00027621 49318 2024-05-08 03:29:24,400 INFO [main.py:798]
{rank 0/128} MD step = 53900 step time: 00:00:00.287666 Performance: 27.998 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 03:29:37,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 10780 89.798 -8756 9842 -18598 -18598 0.00034288 0.00029525 0.00034288 49480 2024-05-08 03:30:07,397 INFO [main.py:798]
{rank 0/128} MD step = 54000 step time: 00:00:00.333192 Performance: 28.014 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 03:30:21,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 89.144 -8887.8 9770.3 -18658 -18658 0.00038097 0.00034288 0.00045717 49551 2024-05-08 03:30:52,699 INFO [main.py:798]
{rank 0/128} MD step = 54100 step time: 00:00:00.330046 Performance: 28.028 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 03:31:07,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 10820 89.9 -8901.3 9853.1 -18754 -18754 0.00022858 0.00026668 0.00026668 49641 2024-05-08 03:31:35,468 INFO [main.py:798]
{rank 0/128} MD step = 54200 step time: 00:00:00.314118 Performance: 28.044 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 03:31:51,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 10840 88.731 -9053.2 9725 -18778 -18778 0.00032383 0.00032383 0.00034288 49729 2024-05-08 03:32:20,154 INFO [main.py:798]
{rank 0/128} MD step = 54300 step time: 00:00:00.291670 Performance: 28.058 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 03:32:32,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 10860 89.835 -8819.4 9846.1 -18665 -18665 0.00043812 0.00032383 0.00038097 49879 2024-05-08 03:33:02,471 INFO [main.py:798]
{rank 0/128} MD step = 54400 step time: 00:00:00.286196 Performance: 28.074 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 03:33:20,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 10880 89.627 -8967.2 9823.2 -18790 -18790 0.00026668 0.00030478 0.00049527 49970 2024-05-08 03:33:55,799 INFO [main.py:798]
{rank 0/128} MD step = 54500 step time: 00:00:00.299064 Performance: 28.081 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 03:34:09,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 88.224 -8887.5 9669.5 -18557 -18557 0.00030478 0.00038097 0.00038097 50103 2024-05-08 03:34:39,524 INFO [main.py:798]
{rank 0/128} MD step = 54600 step time: 00:00:00.357543 Performance: 28.096 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 03:34:54,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 10920 90.207 -8886 9886.8 -18773 -18773 0.00022858 0.00042383 0.00041907 50207 2024-05-08 03:35:25,133 INFO [main.py:798]
{rank 0/128} MD step = 54700 step time: 00:00:00.339599 Performance: 28.109 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 03:35:42,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 10940 90.837 -8754.7 9955.9 -18711 -18711 0.00032383 0.00016191 0.00040002 50302 2024-05-08 03:36:12,656 INFO [main.py:798]
{rank 0/128} MD step = 54800 step time: 00:00:00.324518 Performance: 28.121 ns/day 0.853 hours/ns 1.627 steps/s 2024-05-08 03:36:26,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 90.619 -8794.9 9931.9 -18727 -18727 0.00047622 0.00022858 0.00037145 50446 2024-05-08 03:36:58,933 INFO [main.py:798]
{rank 0/128} MD step = 54900 step time: 00:00:00.310415 Performance: 28.133 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 03:37:15,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 10980 89.827 -8895.5 9845.2 -18741 -18741 0.00028573 0.00041907 0.00038097 50495 2024-05-08 03:37:44,896 INFO [main.py:798]
{rank 0/128} MD step = 55000 step time: 00:00:00.326952 Performance: 28.146 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 03:38:13,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 89.763 -8917.7 9838.1 -18756 -18756 0.00024763 0.00043812 0.00045717 50634 2024-05-08 03:38:41,957 INFO [main.py:798]
{rank 0/128} MD step = 55100 step time: 00:00:00.318324 Performance: 28.150 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 03:38:58,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 11020 89.465 -8942 9805.5 -18748 -18748 0.00034288 0.00026668 0.00028573 50756 2024-05-08 03:39:30,579 INFO [main.py:798]
{rank 0/128} MD step = 55200 step time: 00:00:00.303003 Performance: 28.160 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 03:39:45,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 11040 89.504 -9042.4 9809.8 -18852 -18852 0.00020954 0.00032383 0.00047622 50844 2024-05-08 03:40:17,974 INFO [main.py:798]
{rank 0/128} MD step = 55300 step time: 00:00:00.304832 Performance: 28.172 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 03:40:47,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 11060 89.277 -8974.3 9784.9 -18759 -18759 0.00013334 0.00028573 0.00030478 50959 2024-05-08 03:41:20,050 INFO [main.py:798]
{rank 0/128} MD step = 55400 step time: 00:00:00.262477 Performance: 28.171 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 03:41:52,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 90.126 -8821.6 9877.9 -18700 -18700 0.00028573 0.00023811 0.00038097 51088 2024-05-08 03:42:27,247 INFO [main.py:798]
{rank 0/128} MD step = 55500 step time: 00:00:00.287520 Performance: 28.167 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 03:42:44,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 90.131 -8775.4 9878.4 -18654 -18654 0.00027621 0.00037145 0.00041907 51228 2024-05-08 03:43:21,000 INFO [main.py:798]
{rank 0/128} MD step = 55600 step time: 00:00:00.261562 Performance: 28.173 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 03:43:45,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 11120 90.231 -8785.7 9889.5 -18675 -18675 0.00040002 0.00015239 0.00036193 51300 2024-05-08 03:44:18,824 INFO [main.py:798]
{rank 0/128} MD step = 55700 step time: 00:00:00.284287 Performance: 28.176 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 03:44:36,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 11140 90.757 -8565.3 9947 -18512 -18512 0.00022858 0.00026668 0.00049527 51433 2024-05-08 03:45:05,762 INFO [main.py:798]
{rank 0/128} MD step = 55800 step time: 00:00:00.296898 Performance: 28.188 ns/day 0.851 hours/ns 1.631 steps/s 2024-05-08 03:45:19,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 11160 89.54 -8803.6 9813.7 -18617 -18617 0.00034288 0.00026668 0.00047622 51543 2024-05-08 03:45:58,531 INFO [main.py:798]
{rank 0/128} MD step = 55900 step time: 00:00:00.272326 Performance: 28.195 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 03:46:17,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 11180 89.469 -8917.2 9805.9 -18723 -18723 0.0001762 0.00038097 0.00054289 51656 2024-05-08 03:46:51,061 INFO [main.py:798]
{rank 0/128} MD step = 56000 step time: 00:00:00.255462 Performance: 28.202 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 03:47:05,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 91.107 -8619.9 9985.5 -18605 -18605 0.0003905 0.00030478 0.00038097 51781 2024-05-08 03:47:37,261 INFO [main.py:798]
{rank 0/128} MD step = 56100 step time: 00:00:00.302947 Performance: 28.214 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 03:47:50,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 89.828 -8800.4 9845.2 -18646 -18646 0.00024763 0.00022858 0.00038097 51905 2024-05-08 03:48:24,128 INFO [main.py:798]
{rank 0/128} MD step = 56200 step time: 00:00:00.360313 Performance: 28.226 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 03:48:50,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 11240 91.267 -8691.8 10003 -18695 -18695 0.00022858 0.00026668 0.00046669 52015 2024-05-08 03:49:39,689 INFO [main.py:798]
{rank 0/128} MD step = 56300 step time: 00:00:00.310761 Performance: 28.214 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 03:49:57,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 89.113 -8792.2 9766.9 -18559 -18559 0.00043812 0.00030478 0.00029525 52135 2024-05-08 03:50:27,809 INFO [main.py:798]
{rank 0/128} MD step = 56400 step time: 00:00:00.325794 Performance: 28.225 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 03:50:48,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 11280 90.336 -8605.5 9901 -18506 -18506 0.00046669 0.00036669 0.00049527 52261 2024-05-08 03:51:18,589 INFO [main.py:798]
{rank 0/128} MD step = 56500 step time: 00:00:00.332649 Performance: 28.233 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 03:51:37,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 89.611 -8833.4 9821.5 -18655 -18655 0.00038097 0.00022858 0.0003524 52338 2024-05-08 03:52:07,723 INFO [main.py:798]
{rank 0/128} MD step = 56600 step time: 00:00:00.301095 Performance: 28.243 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 03:52:23,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 11320 90.485 -8623 9917.3 -18540 -18540 0.00030478 0.00026668 0.0003524 52472 2024-05-08 03:52:53,719 INFO [main.py:798]
{rank 0/128} MD step = 56700 step time: 00:00:00.290502 Performance: 28.256 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 03:53:22,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 11340 89.215 -8773.1 9778.1 -18551 -18551 0.00049527 0.00030478 0.00034288 52546 2024-05-08 03:53:56,376 INFO [main.py:798]
{rank 0/128} MD step = 56800 step time: 00:00:00.365301 Performance: 28.254 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 03:54:09,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 11360 90.418 -8538.8 9909.9 -18449 -18449 0.00022382 0.00040002 0.00055241 52672 2024-05-08 03:54:41,391 INFO [main.py:798]
{rank 0/128} MD step = 56900 step time: 00:00:00.368985 Performance: 28.268 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 03:55:02,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 11380 90.191 -8665.8 9885.1 -18551 -18551 0.00034288 0.00028573 0.00036193 52775 2024-05-08 03:55:31,607 INFO [main.py:798]
{rank 0/128} MD step = 57000 step time: 00:00:00.316562 Performance: 28.276 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 03:55:50,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 88.429 -8941.3 9692 -18633 -18633 0.00028573 0.00036193 0.00038097 52880 2024-05-08 03:56:20,134 INFO [main.py:798]
{rank 0/128} MD step = 57100 step time: 00:00:00.343000 Performance: 28.287 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 03:56:38,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 11420 90.154 -8802.7 9881 -18684 -18684 0.00024763 0.00029049 0.0003143 52977 2024-05-08 03:57:08,107 INFO [main.py:798]
{rank 0/128} MD step = 57200 step time: 00:00:00.334130 Performance: 28.297 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 03:57:29,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 11440 89.918 -8672.7 9855.1 -18528 -18528 0.00033335 0.00028573 0.00041907 53129 2024-05-08 03:57:58,186 INFO [main.py:798]
{rank 0/128} MD step = 57300 step time: 00:00:00.309024 Performance: 28.306 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 03:58:28,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 11460 89.345 -8693.6 9792.3 -18486 -18486 0.00030478 0.00026668 0.00053336 53235 2024-05-08 03:59:00,968 INFO [main.py:798]
{rank 0/128} MD step = 57400 step time: 00:00:00.367401 Performance: 28.305 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 03:59:17,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 89.728 -8740 9834.3 -18574 -18574 0.00030478 0.00010477 0.00032383 53345 2024-05-08 03:59:46,831 INFO [main.py:798]
{rank 0/128} MD step = 57500 step time: 00:00:00.301213 Performance: 28.317 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 04:00:06,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 90.113 -8701.9 9876.5 -18578 -18578 0.00034288 0.00024763 0.00045717 53455 2024-05-08 04:00:38,900 INFO [main.py:798]
{rank 0/128} MD step = 57600 step time: 00:00:00.294390 Performance: 28.324 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 04:00:55,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 11520 90.003 -8690.3 9864.4 -18555 -18555 0.00020954 0.00026668 0.00049527 53579 2024-05-08 04:01:30,428 INFO [main.py:798]
{rank 0/128} MD step = 57700 step time: 00:00:00.299377 Performance: 28.332 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 04:01:48,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 91.477 -8669.2 10026 -18695 -18695 0.00032383 0.00036193 0.00047622 53641 2024-05-08 04:02:19,822 INFO [main.py:798]
{rank 0/128} MD step = 57800 step time: 00:00:00.291101 Performance: 28.341 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 04:02:34,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 90.531 -8680.5 9922.3 -18603 -18603 0.00030478 0.00034288 0.00041907 53823 2024-05-08 04:03:06,233 INFO [main.py:798]
{rank 0/128} MD step = 57900 step time: 00:00:00.317863 Performance: 28.353 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 04:03:26,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 87.277 -8904.3 9565.7 -18470 -18470 0.00030478 7.6195e-05 0.00049527 53948 2024-05-08 04:03:55,724 INFO [main.py:798]
{rank 0/128} MD step = 58000 step time: 00:00:00.330215 Performance: 28.362 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 04:04:16,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 89.045 -8773.3 9759.4 -18533 -18533 0.00015239 0.00028573 0.00041907 54053 2024-05-08 04:04:47,361 INFO [main.py:798]
{rank 0/128} MD step = 58100 step time: 00:00:00.370102 Performance: 28.369 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 04:05:04,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 90.261 -8620.1 9892.7 -18513 -18513 0.00026668 0.00020954 0.00041907 54168 2024-05-08 04:05:35,505 INFO [main.py:798]
{rank 0/128} MD step = 58200 step time: 00:00:00.322234 Performance: 28.380 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 04:05:58,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 90.087 -8494.6 9873.7 -18368 -18368 0.00010953 0.00041907 0.00049527 54280 2024-05-08 04:06:26,414 INFO [main.py:798]
{rank 0/128} MD step = 58300 step time: 00:00:00.323010 Performance: 28.388 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 04:06:51,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 90.024 -8517.6 9866.7 -18384 -18384 0.00013334 0.00041907 0.00043812 54413 2024-05-08 04:07:23,771 INFO [main.py:798]
{rank 0/128} MD step = 58400 step time: 00:00:00.372505 Performance: 28.390 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 04:07:48,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 11680 90.009 -8652 9865.1 -18517 -18517 7.6195e-05 0.00041431 0.00034288 54528 2024-05-08 04:08:19,156 INFO [main.py:798]
{rank 0/128} MD step = 58500 step time: 00:00:00.328738 Performance: 28.395 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 04:08:33,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 89.033 -8664.3 9758.1 -18422 -18422 0.00034288 0.00026668 0.00041907 54633 2024-05-08 04:09:05,746 INFO [main.py:798]
{rank 0/128} MD step = 58600 step time: 00:00:00.375697 Performance: 28.406 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 04:09:23,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 89.561 -8596.3 9816 -18412 -18412 0.00030478 0.00034288 0.00030478 54752 2024-05-08 04:09:55,850 INFO [main.py:798]
{rank 0/128} MD step = 58700 step time: 00:00:00.322251 Performance: 28.415 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 04:10:12,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 90.482 -8366.5 9916.9 -18283 -18283 0.00025716 0.00038097 0.00047622 54870 2024-05-08 04:10:42,725 INFO [main.py:798]
{rank 0/128} MD step = 58800 step time: 00:00:00.361867 Performance: 28.426 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 04:10:57,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 11760 90.687 -8486.3 9939.4 -18426 -18426 0.00045717 0.00026668 0.00044288 54987 2024-05-08 04:11:28,753 INFO [main.py:798]
{rank 0/128} MD step = 58900 step time: 00:00:00.283379 Performance: 28.438 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 04:11:44,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 11780 89.197 -8588.7 9776.1 -18365 -18365 0.00024763 0.00028573 0.00045717 55110 2024-05-08 04:12:18,907 INFO [main.py:798]
{rank 0/128} MD step = 59000 step time: 00:00:00.367938 Performance: 28.446 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 04:12:52,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 90.524 -8291 9921.6 -18213 -18213 0.00022858 0.00018096 0.00038097 55239 2024-05-08 04:13:20,281 INFO [main.py:798]
{rank 0/128} MD step = 59100 step time: 00:00:00.305432 Performance: 28.445 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 04:13:54,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 11820 88.743 -8619 9726.4 -18345 -18345 0.00022858 0.00025716 0.00038574 55337 2024-05-08 04:14:26,094 INFO [main.py:798]
{rank 0/128} MD step = 59200 step time: 00:00:00.351157 Performance: 28.441 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 04:14:48,108 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 11840 90.542 -8198.6 9923.5 -18122 -18122 0.00034288 0.00026668 0.00041907 55466 2024-05-08 04:15:21,853 INFO [main.py:798]
{rank 0/128} MD step = 59300 step time: 00:00:00.370312 Performance: 28.445 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 04:15:42,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 11860 90.063 -8176.2 9871 -18047 -18047 0.00030478 0.00038097 0.00053336 55578 2024-05-08 04:16:12,523 INFO [main.py:798]
{rank 0/128} MD step = 59400 step time: 00:00:00.325408 Performance: 28.453 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 04:16:43,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 11880 92.004 -8192.3 10084 -18276 -18276 0.00032383 0.00034288 0.00053336 55661 2024-05-08 04:17:14,673 INFO [main.py:798]
{rank 0/128} MD step = 59500 step time: 00:00:00.287232 Performance: 28.452 ns/day 0.844 hours/ns 1.647 steps/s 2024-05-08 04:17:28,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 91.654 -8156.6 10045 -18202 -18202 0.00034288 0.00022858 0.00028573 55772 2024-05-08 04:18:05,912 INFO [main.py:798]
{rank 0/128} MD step = 59600 step time: 00:00:00.291469 Performance: 28.460 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 04:18:26,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 89.787 -8231.2 9840.8 -18072 -18072 0.00017144 0.00032383 0.00043812 55908 2024-05-08 04:18:58,312 INFO [main.py:798]
{rank 0/128} MD step = 59700 step time: 00:00:00.261894 Performance: 28.466 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 04:19:15,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 11940 91.439 -8123.8 10022 -18146 -18146 0.00028573 0.00049527 0.00040002 56037 2024-05-08 04:19:49,335 INFO [main.py:798]
{rank 0/128} MD step = 59800 step time: 00:00:00.359248 Performance: 28.474 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 04:20:35,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 90.702 -8192.9 9941 -18134 -18134 0.00019049 0.00030478 0.00023811 56106 2024-05-08 04:21:05,408 INFO [main.py:798]
{rank 0/128} MD step = 59900 step time: 00:00:00.320704 Performance: 28.462 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 04:21:17,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 11980 89.69 -8277.8 9830.1 -18108 -18108 0.00026668 0.00024763 0.00041907 56230 2024-05-08 04:21:54,587 INFO [main.py:798]
{rank 0/128} MD step = 60000 step time: 00:00:00.278848 Performance: 28.471 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 04:22:32,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 90.353 -8263.7 9902.8 -18166 -18166 0.00032383 0.00016668 0.00052384 56355 2024-05-08 04:23:09,639 INFO [main.py:798]
{rank 0/128} MD step = 60100 step time: 00:00:00.388058 Performance: 28.460 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 04:23:30,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 12020 89.64 -8344 9824.7 -18169 -18169 0.00040002 0.00025716 0.00049527 56459 2024-05-08 04:23:57,324 INFO [main.py:798]
{rank 0/128} MD step = 60200 step time: 00:00:00.296271 Performance: 28.470 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 04:24:23,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 12040 89.513 -8433.3 9810.7 -18244 -18244 0.00038097 0.00041907 0.00038097 56554 2024-05-08 04:24:58,131 INFO [main.py:798]
{rank 0/128} MD step = 60300 step time: 00:00:00.445688 Performance: 28.470 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 04:25:14,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 89.827 -8502.7 9845.2 -18348 -18348 0.00030478 0.00025716 0.00057146 56692 2024-05-08 04:25:45,203 INFO [main.py:798]
{rank 0/128} MD step = 60400 step time: 00:00:00.291275 Performance: 28.480 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 04:26:09,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 90.412 -8356.4 9909.2 -18266 -18266 0.00041907 1.9049e-05 0.00046669 56795 2024-05-08 04:26:42,058 INFO [main.py:798]
{rank 0/128} MD step = 60500 step time: 00:00:00.283217 Performance: 28.483 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 04:26:58,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 90.086 -8282.3 9873.6 -18156 -18156 0.00046669 0.00040955 0.00041907 56985 2024-05-08 04:27:28,891 INFO [main.py:798]
{rank 0/128} MD step = 60600 step time: 00:00:00.390614 Performance: 28.494 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 04:27:45,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 12120 88.787 -8449 9731.2 -18180 -18180 0.00048574 0.00030478 0.00034288 57062 2024-05-08 04:28:17,171 INFO [main.py:798]
{rank 0/128} MD step = 60700 step time: 00:00:00.286123 Performance: 28.503 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 04:28:41,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 12140 90.804 -8060.5 9952.2 -18013 -18013 0.00020954 0.00030478 0.00024763 57210 2024-05-08 04:29:13,459 INFO [main.py:798]
{rank 0/128} MD step = 60800 step time: 00:00:00.351775 Performance: 28.507 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 04:29:33,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 12160 88.995 -8170.3 9753.9 -17924 -17924 0.00032383 0.00023811 0.00059051 57328 2024-05-08 04:30:04,628 INFO [main.py:798]
{rank 0/128} MD step = 60900 step time: 00:00:00.312912 Performance: 28.514 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 04:30:19,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 89.83 -8213.4 9845.5 -18059 -18059 0.00028573 0.00016191 0.00030478 57421 2024-05-08 04:30:51,929 INFO [main.py:798]
{rank 0/128} MD step = 61000 step time: 00:00:00.389385 Performance: 28.524 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 04:31:11,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 88.4 -8250.4 9688.7 -17939 -17939 0.00038097 0.00022858 0.00034288 57556 2024-05-08 04:31:42,483 INFO [main.py:798]
{rank 0/128} MD step = 61100 step time: 00:00:00.265358 Performance: 28.532 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 04:32:08,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 12220 88.877 -8201.2 9741 -17942 -17942 0.00036193 0.0003143 0.00023811 57659 2024-05-08 04:32:46,966 INFO [main.py:798]
{rank 0/128} MD step = 61200 step time: 00:00:00.338801 Performance: 28.529 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 04:33:03,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 12240 90.694 -8192.1 9940.2 -18132 -18132 0.00030478 0.00022858 0.00047622 57780 2024-05-08 04:33:35,076 INFO [main.py:798]
{rank 0/128} MD step = 61300 step time: 00:00:00.312610 Performance: 28.539 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 04:33:52,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 12260 89.922 -8292.3 9855.6 -18148 -18148 0.00026668 0.0003524 0.00040002 57883 2024-05-08 04:34:30,469 INFO [main.py:798]
{rank 0/128} MD step = 61400 step time: 00:00:00.309905 Performance: 28.543 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 04:34:50,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 12280 89.143 -8132.6 9770.2 -17903 -17903 0.00017144 0.00028573 0.00048574 57980 2024-05-08 04:35:21,263 INFO [main.py:798]
{rank 0/128} MD step = 61500 step time: 00:00:00.315396 Performance: 28.550 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 04:36:09,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 90.631 -8136.6 9933.3 -18070 -18070 0.00028097 0.00030478 0.00046669 58098 2024-05-08 04:36:39,241 INFO [main.py:798]
{rank 0/128} MD step = 61600 step time: 00:00:00.295924 Performance: 28.537 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 04:37:04,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 12320 90.556 -7977.3 9925 -17902 -17902 0.00019049 0.00012382 0.00053336 58263 2024-05-08 04:37:33,986 INFO [main.py:798]
{rank 0/128} MD step = 61700 step time: 00:00:00.333286 Performance: 28.541 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 04:37:48,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 12340 90.47 -8110.8 9915.7 -18026 -18026 0.00047622 0.00032383 0.00041907 58332 2024-05-08 04:38:23,941 INFO [main.py:798]
{rank 0/128} MD step = 61800 step time: 00:00:00.333321 Performance: 28.549 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 04:39:00,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 12360 91.023 -8004.1 9976.2 -17980 -17980 0.00019049 0.00026668 0.00038097 58486 2024-05-08 04:39:29,865 INFO [main.py:798]
{rank 0/128} MD step = 61900 step time: 00:00:00.320070 Performance: 28.545 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 04:39:42,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 90.211 -8054.7 9887.3 -17942 -17942 0.00030478 0.00022858 0.00050479 58592 2024-05-08 04:40:17,466 INFO [main.py:798]
{rank 0/128} MD step = 62000 step time: 00:00:00.355739 Performance: 28.555 ns/day 0.840 hours/ns 1.652 steps/s 2024-05-08 04:40:35,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 89.442 -8076.6 9803 -17880 -17880 0.00045717 0.00030478 0.00043812 58717 2024-05-08 04:41:05,514 INFO [main.py:798]
{rank 0/128} MD step = 62100 step time: 00:00:00.304262 Performance: 28.564 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 04:41:22,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 12420 89.936 -7867.5 9857 -17725 -17725 0.00045717 0.00040002 0.00036193 58831 2024-05-08 04:41:54,697 INFO [main.py:798]
{rank 0/128} MD step = 62200 step time: 00:00:00.351209 Performance: 28.573 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 04:42:10,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 12440 90.227 -7871.1 9889 -17760 -17760 0.00037145 0.00026668 0.00051431 58916 2024-05-08 04:42:41,558 INFO [main.py:798]
{rank 0/128} MD step = 62300 step time: 00:00:00.289397 Performance: 28.583 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 04:42:56,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 12460 90.222 -7829.7 9888.5 -17718 -17718 0.00041907 7.6195e-05 0.00060956 58989 2024-05-08 04:43:28,581 INFO [main.py:798]
{rank 0/128} MD step = 62400 step time: 00:00:00.314477 Performance: 28.594 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 04:43:44,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 12480 88.967 -7903 9750.9 -17654 -17654 0.0004286 0.00024763 0.00053336 59143 2024-05-08 04:44:18,595 INFO [main.py:798]
{rank 0/128} MD step = 62500 step time: 00:00:00.359154 Performance: 28.601 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 04:44:38,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 90.846 -7818.9 9956.9 -17776 -17776 0.00038097 0.00013334 0.00030002 59177 2024-05-08 04:45:07,139 INFO [main.py:798]
{rank 0/128} MD step = 62600 step time: 00:00:00.280056 Performance: 28.610 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 04:45:37,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 12520 88.717 -7859.3 9723.5 -17583 -17583 0.00024763 0.00011429 0.00041907 59351 2024-05-08 04:46:05,832 INFO [main.py:798]
{rank 0/128} MD step = 62700 step time: 00:00:00.302979 Performance: 28.612 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 04:46:35,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 12540 89.472 -7969.8 9806.2 -17776 -17776 0.00034288 0.00040002 0.00046669 59412 2024-05-08 04:47:08,151 INFO [main.py:798]
{rank 0/128} MD step = 62800 step time: 00:00:00.346362 Performance: 28.610 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 04:47:25,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 12560 90.219 -7854.6 9888.1 -17743 -17743 0.00040002 0.00036193 0.00049527 59550 2024-05-08 04:47:54,926 INFO [main.py:798]
{rank 0/128} MD step = 62900 step time: 00:00:00.366081 Performance: 28.621 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 04:48:08,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 12580 90.809 -7896.6 9952.8 -17849 -17849 0.00034288 0.00022858 0.00030478 59628 2024-05-08 04:48:39,015 INFO [main.py:798]
{rank 0/128} MD step = 63000 step time: 00:00:00.287748 Performance: 28.633 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 04:48:52,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 89.651 -7896.6 9825.8 -17722 -17722 0.00029525 0.00029525 0.00034288 59763 2024-05-08 04:49:22,436 INFO [main.py:798]
{rank 0/128} MD step = 63100 step time: 00:00:00.317332 Performance: 28.646 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 04:49:36,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 12620 89.199 -8056.5 9776.3 -17833 -17833 0.00041907 0.00011429 0.00034288 59870 2024-05-08 04:50:06,056 INFO [main.py:798]
{rank 0/128} MD step = 63200 step time: 00:00:00.313647 Performance: 28.658 ns/day 0.837 hours/ns 1.658 steps/s 2024-05-08 04:50:18,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 90.095 -7842.9 9874.5 -17717 -17717 0.00028573 0.00028573 0.00041907 59957 2024-05-08 04:50:50,635 INFO [main.py:798]
{rank 0/128} MD step = 63300 step time: 00:00:00.271357 Performance: 28.670 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 04:51:06,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 12660 89.405 -7836.8 9798.9 -17636 -17636 0.00040002 0.00026668 0.00040955 60076 2024-05-08 04:51:37,675 INFO [main.py:798]
{rank 0/128} MD step = 63400 step time: 00:00:00.258372 Performance: 28.680 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 04:51:52,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 12680 89.692 -7654.4 9830.4 -17485 -17485 0.0003524 0.00015239 0.00047622 60175 2024-05-08 04:52:24,631 INFO [main.py:798]
{rank 0/128} MD step = 63500 step time: 00:00:00.279494 Performance: 28.690 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 04:52:57,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 89.277 -7872.7 9784.9 -17658 -17658 0.00030478 0.00013334 0.00043812 60292 2024-05-08 04:53:28,919 INFO [main.py:798]
{rank 0/128} MD step = 63600 step time: 00:00:00.348179 Performance: 28.687 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 04:53:42,591 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 12720 89.087 -7913 9764 -17677 -17677 0.00020954 0.00019049 0.00030478 60368 2024-05-08 04:54:13,202 INFO [main.py:798]
{rank 0/128} MD step = 63700 step time: 00:00:00.330224 Performance: 28.699 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 04:54:22,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 12740 91.189 -7572.4 9994.4 -17567 -17567 0.00036193 0.00026668 0.00052384 60479 2024-05-08 04:54:54,193 INFO [main.py:798]
{rank 0/128} MD step = 63800 step time: 00:00:00.318149 Performance: 28.713 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 04:55:12,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 12760 91.021 -7537 9976 -17513 -17513 0.00036193 0.00011429 0.00038097 60611 2024-05-08 04:55:41,408 INFO [main.py:798]
{rank 0/128} MD step = 63900 step time: 00:00:00.342808 Performance: 28.723 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 04:55:55,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 12780 90.769 -7642.3 9948.4 -17591 -17591 0.00020001 0.00038097 0.00045717 60668 2024-05-08 04:56:25,049 INFO [main.py:798]
{rank 0/128} MD step = 64000 step time: 00:00:00.275398 Performance: 28.735 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 04:56:57,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 91.875 -7564 10070 -17634 -17634 0.00042383 0.00024763 0.00038097 60776 2024-05-08 04:57:26,299 INFO [main.py:798]
{rank 0/128} MD step = 64100 step time: 00:00:00.329419 Performance: 28.734 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 04:57:41,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 89.531 -7594.6 9812.7 -17407 -17407 0.00041907 0.00030478 0.00045717 60935 2024-05-08 04:58:11,607 INFO [main.py:798]
{rank 0/128} MD step = 64200 step time: 00:00:00.307620 Performance: 28.745 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 04:58:24,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 90.385 -7586.6 9906.3 -17493 -17493 0.00024763 0.00037145 0.00030478 61024 2024-05-08 04:58:53,673 INFO [main.py:798]
{rank 0/128} MD step = 64300 step time: 00:00:00.278410 Performance: 28.759 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 04:59:06,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 12860 91.177 -7418.1 9993.1 -17411 -17411 9.5243e-05 0.00038097 0.00045717 61157 2024-05-08 04:59:36,891 INFO [main.py:798]
{rank 0/128} MD step = 64400 step time: 00:00:00.315501 Performance: 28.771 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 04:59:55,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 12880 91.552 -7374.3 10034 -17408 -17408 0.00040002 9.5243e-05 0.00053336 61254 2024-05-08 05:00:27,745 INFO [main.py:798]
{rank 0/128} MD step = 64500 step time: 00:00:00.299960 Performance: 28.778 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 05:00:40,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 91.423 -7296.3 10020 -17316 -17316 0.00022858 0.00015239 0.00049527 61352 2024-05-08 05:01:12,762 INFO [main.py:798]
{rank 0/128} MD step = 64600 step time: 00:00:00.366140 Performance: 28.789 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 05:01:26,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 12920 88.537 -7659.7 9703.8 -17364 -17364 7.6195e-05 2.8573e-05 0.00049527 61452 2024-05-08 05:01:56,030 INFO [main.py:798]
{rank 0/128} MD step = 64700 step time: 00:00:00.330260 Performance: 28.802 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 05:02:08,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 12940 90.655 -7410.6 9935.9 -17347 -17347 0.00028573 7.6195e-05 0.00049527 61530 2024-05-08 05:02:39,698 INFO [main.py:798]
{rank 0/128} MD step = 64800 step time: 00:00:00.291070 Performance: 28.814 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 05:03:09,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 12960 89.378 -7559.7 9795.9 -17356 -17356 0.00014287 0.00026668 0.00040955 61612 2024-05-08 05:03:38,845 INFO [main.py:798]
{rank 0/128} MD step = 64900 step time: 00:00:00.294593 Performance: 28.814 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 05:03:52,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 12980 89.62 -7413.9 9822.5 -17236 -17236 0.0003143 0.00032383 0.00038097 61744 2024-05-08 05:04:23,677 INFO [main.py:798]
{rank 0/128} MD step = 65000 step time: 00:00:00.338826 Performance: 28.826 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 05:04:37,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 90.189 -7351.1 9884.9 -17236 -17236 0.00030478 0.00034288 0.00053336 61817 2024-05-08 05:05:07,065 INFO [main.py:798]
{rank 0/128} MD step = 65100 step time: 00:00:00.272639 Performance: 28.838 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 05:05:22,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 13020 90.249 -7323.2 9891.5 -17215 -17215 0.00030478 0.0003143 0.00038097 61925 2024-05-08 05:05:52,373 INFO [main.py:798]
{rank 0/128} MD step = 65200 step time: 00:00:00.284069 Performance: 28.849 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 05:06:03,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 90.059 -7396.6 9870.6 -17267 -17267 0.00019049 0.00017144 0.00051431 62038 2024-05-08 05:06:37,364 INFO [main.py:798]
{rank 0/128} MD step = 65300 step time: 00:00:00.360547 Performance: 28.860 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 05:06:51,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 13060 90.748 -7331.7 9946.1 -17278 -17278 0.00030478 0.00030478 0.00038097 62166 2024-05-08 05:07:23,079 INFO [main.py:798]
{rank 0/128} MD step = 65400 step time: 00:00:00.286294 Performance: 28.870 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 05:07:37,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 89.968 -7441.9 9860.6 -17302 -17302 0.00026668 0.00038097 0.00049527 62260 2024-05-08 05:08:05,293 INFO [main.py:798]
{rank 0/128} MD step = 65500 step time: 00:00:00.251783 Performance: 28.883 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 05:08:17,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 90.226 -7380.4 9888.9 -17269 -17269 0.00026668 0.00030478 0.00051431 62365 2024-05-08 05:08:47,705 INFO [main.py:798]
{rank 0/128} MD step = 65600 step time: 00:00:00.309175 Performance: 28.896 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 05:09:02,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 13120 89.109 -7474.9 9766.5 -17241 -17241 0.00019049 0.00026668 0.00043812 62498 2024-05-08 05:09:35,619 INFO [main.py:798]
{rank 0/128} MD step = 65700 step time: 00:00:00.302430 Performance: 28.905 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 05:09:47,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 13140 88.535 -7611.4 9703.5 -17315 -17315 0.00020954 0.00022858 0.00047622 62576 2024-05-08 05:10:18,367 INFO [main.py:798]
{rank 0/128} MD step = 65800 step time: 00:00:00.256988 Performance: 28.917 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 05:10:33,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 13160 90.025 -7487.1 9866.9 -17354 -17354 0.00030478 0.00055241 0.00047622 62703 2024-05-08 05:11:03,696 INFO [main.py:798]
{rank 0/128} MD step = 65900 step time: 00:00:00.310953 Performance: 28.928 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 05:11:17,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 89.566 -7435.1 9816.5 -17252 -17252 0.00037383 0.00030478 0.00049527 62780 2024-05-08 05:11:51,693 INFO [main.py:798]
{rank 0/128} MD step = 66000 step time: 00:00:00.352420 Performance: 28.936 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 05:12:07,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 91.21 -7425.8 9996.7 -17423 -17423 0.00032383 0.00034288 0.00040955 62897 2024-05-08 05:12:35,636 INFO [main.py:798]
{rank 0/128} MD step = 66100 step time: 00:00:00.276639 Performance: 28.948 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 05:12:54,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 13220 90.71 -7245 9941.9 -17187 -17187 0.00041907 0.00017144 0.00036193 62999 2024-05-08 05:13:22,494 INFO [main.py:798]
{rank 0/128} MD step = 66200 step time: 00:00:00.283111 Performance: 28.957 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 05:13:34,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 90.66 -7160.8 9936.4 -17097 -17097 0.00049527 0.00021906 0.00045717 63081 2024-05-08 05:14:11,222 INFO [main.py:798]
{rank 0/128} MD step = 66300 step time: 00:00:00.361674 Performance: 28.965 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 05:14:24,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 13260 90.076 -7171.4 9872.4 -17044 -17044 0.00047622 0.00057146 0.00041907 63211 2024-05-08 05:14:54,390 INFO [main.py:798]
{rank 0/128} MD step = 66400 step time: 00:00:00.290974 Performance: 28.977 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 05:15:29,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 13280 89.549 -7356.6 9814.7 -17171 -17171 0.00030478 0.00045717 0.00028097 63308 2024-05-08 05:16:01,243 INFO [main.py:798]
{rank 0/128} MD step = 66500 step time: 00:00:00.322010 Performance: 28.972 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 05:16:14,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 91.288 -7086.5 10005 -17092 -17092 0.00029525 0.00030478 0.00050479 63370 2024-05-08 05:16:46,257 INFO [main.py:798]
{rank 0/128} MD step = 66600 step time: 00:00:00.308660 Performance: 28.983 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 05:17:00,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 13320 90.538 -7207.5 9923.1 -17131 -17131 0.00032383 0.00030478 0.00047622 63446 2024-05-08 05:17:30,459 INFO [main.py:798]
{rank 0/128} MD step = 66700 step time: 00:00:00.256361 Performance: 28.994 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 05:17:44,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 13340 89.182 -7276.7 9774.5 -17051 -17051 0.00032383 0.00019049 0.00047622 63595 2024-05-08 05:18:23,317 INFO [main.py:798]
{rank 0/128} MD step = 66800 step time: 00:00:00.335023 Performance: 28.999 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 05:19:09,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 13360 89.849 -7225.5 9847.5 -17073 -17073 0.00024763 0.00034288 0.00045717 63698 2024-05-08 05:19:38,135 INFO [main.py:798]
{rank 0/128} MD step = 66900 step time: 00:00:00.287596 Performance: 28.988 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 05:19:51,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 90.403 -7166.2 9908.3 -17075 -17075 0.00041907 0.00038097 0.00045717 63813 2024-05-08 05:20:22,164 INFO [main.py:798]
{rank 0/128} MD step = 67000 step time: 00:00:00.357210 Performance: 28.999 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 05:20:40,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 91.147 -7103.2 9989.9 -17093 -17093 0.00030478 0.00022858 0.00053336 63878 2024-05-08 05:21:09,843 INFO [main.py:798]
{rank 0/128} MD step = 67100 step time: 00:00:00.274387 Performance: 29.008 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 05:21:26,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 13420 90.129 -7243.7 9878.3 -17122 -17122 3.8097e-05 0.00024763 0.00045717 63961 2024-05-08 05:22:00,542 INFO [main.py:798]
{rank 0/128} MD step = 67200 step time: 00:00:00.273500 Performance: 29.014 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 05:22:18,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 13440 89.906 -7152.9 9853.8 -17007 -17007 0.00040002 0.00045717 0.00026668 64048 2024-05-08 05:22:53,300 INFO [main.py:798]
{rank 0/128} MD step = 67300 step time: 00:00:00.301049 Performance: 29.019 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 05:23:05,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 13460 89.832 -7355.1 9845.7 -17201 -17201 0.00022858 0.00038097 0.0003143 64130 2024-05-08 05:23:42,933 INFO [main.py:798]
{rank 0/128} MD step = 67400 step time: 00:00:00.297100 Performance: 29.026 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 05:23:55,493 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 13480 89.484 -7320.1 9807.6 -17128 -17128 0.00036193 0.00030478 0.00045717 64225 2024-05-08 05:24:26,450 INFO [main.py:798]
{rank 0/128} MD step = 67500 step time: 00:00:00.323804 Performance: 29.038 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 05:24:39,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 90.145 -7243.8 9880 -17124 -17124 0.0003143 0.00027621 0.00038097 64357 2024-05-08 05:25:15,285 INFO [main.py:798]
{rank 0/128} MD step = 67600 step time: 00:00:00.356077 Performance: 29.046 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 05:25:27,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 89.905 -7344 9853.7 -17198 -17198 0.00030478 0.00020001 0.00044764 64445 2024-05-08 05:25:58,575 INFO [main.py:798]
{rank 0/128} MD step = 67700 step time: 00:00:00.301846 Performance: 29.057 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 05:26:11,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 13540 90.934 -7273.9 9966.5 -17240 -17240 0.00041907 0.00032383 0.00049527 64543 2024-05-08 05:26:44,160 INFO [main.py:798]
{rank 0/128} MD step = 67800 step time: 00:00:00.341683 Performance: 29.067 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 05:27:06,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 90.284 -7302.2 9895.3 -17197 -17197 0.00029525 0.00030478 0.00053336 64650 2024-05-08 05:27:41,342 INFO [main.py:798]
{rank 0/128} MD step = 67900 step time: 00:00:00.429140 Performance: 29.069 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 05:27:55,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 13580 90.193 -7173.5 9885.3 -17059 -17059 0.00045241 0.00030478 0.00037145 64756 2024-05-08 05:28:24,530 INFO [main.py:798]
{rank 0/128} MD step = 68000 step time: 00:00:00.332145 Performance: 29.081 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 05:28:37,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 89.572 -7305.4 9817.2 -17123 -17123 0.00040002 3.8097e-05 0.00050479 64875 2024-05-08 05:29:12,932 INFO [main.py:798]
{rank 0/128} MD step = 68100 step time: 00:00:00.322549 Performance: 29.089 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 05:29:36,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 13620 90.285 -7129.6 9895.4 -17025 -17025 0.00030478 0.00022858 0.00049527 64961 2024-05-08 05:30:06,662 INFO [main.py:798]
{rank 0/128} MD step = 68200 step time: 00:00:00.335378 Performance: 29.093 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 05:30:24,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 13640 89.986 -7268.3 9862.6 -17131 -17131 0.00037145 0.00030478 0.00047622 65067 2024-05-08 05:30:55,640 INFO [main.py:798]
{rank 0/128} MD step = 68300 step time: 00:00:00.339217 Performance: 29.100 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 05:31:12,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 13660 89.416 -7068.9 9800.1 -16869 -16869 0.00017144 0.00028573 0.00036193 65204 2024-05-08 05:31:45,288 INFO [main.py:798]
{rank 0/128} MD step = 68400 step time: 00:00:00.375007 Performance: 29.107 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 05:32:01,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 13680 89.678 -7125.9 9828.8 -16955 -16955 0.00030478 0.00019049 0.00060956 65280 2024-05-08 05:32:29,935 INFO [main.py:798]
{rank 0/128} MD step = 68500 step time: 00:00:00.310336 Performance: 29.118 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 05:32:48,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 89.298 -7268.9 9787.1 -17056 -17056 0.00014287 7.6195e-05 0.00040955 65377 2024-05-08 05:33:20,711 INFO [main.py:798]
{rank 0/128} MD step = 68600 step time: 00:00:00.284639 Performance: 29.124 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 05:33:34,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 13720 90.171 -7101.3 9882.8 -16984 -16984 0.00015239 0.00038097 0.00041907 65483 2024-05-08 05:34:07,642 INFO [main.py:798]
{rank 0/128} MD step = 68700 step time: 00:00:00.300841 Performance: 29.133 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 05:34:31,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 13740 89.616 -7232.4 9822 -17054 -17054 0.00026668 0.00024763 0.00043812 65578 2024-05-08 05:34:58,177 INFO [main.py:798]
{rank 0/128} MD step = 68800 step time: 00:00:00.278230 Performance: 29.139 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 05:35:18,053 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 13760 90.071 -7229.7 9871.9 -17102 -17102 0.0003524 0.00024763 0.00045717 65664 2024-05-08 05:35:55,051 INFO [main.py:798]
{rank 0/128} MD step = 68900 step time: 00:00:00.314668 Performance: 29.141 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 05:36:11,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 91.795 -7253 10061 -17314 -17314 0.00023811 0.00055241 0.00024763 65726 2024-05-08 05:36:42,563 INFO [main.py:798]
{rank 0/128} MD step = 69000 step time: 00:00:00.292864 Performance: 29.149 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 05:37:19,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 90.843 -7300.9 9956.5 -17257 -17257 0.00045717 0.00026668 0.00049527 65839 2024-05-08 05:37:46,267 INFO [main.py:798]
{rank 0/128} MD step = 69100 step time: 00:00:00.252769 Performance: 29.146 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 05:38:07,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 88.334 -7564.7 9681.5 -17246 -17246 0.00036193 0.0003143 0.00028573 65943 2024-05-08 05:38:43,508 INFO [main.py:798]
{rank 0/128} MD step = 69200 step time: 00:00:00.309582 Performance: 29.147 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 05:39:00,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 91.025 -7209.7 9976.4 -17186 -17186 0.00032383 0.0003905 0.00041907 66043 2024-05-08 05:39:29,836 INFO [main.py:798]
{rank 0/128} MD step = 69300 step time: 00:00:00.253859 Performance: 29.157 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 05:40:01,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 13860 88.616 -7382.3 9712.4 -17095 -17095 0.00036193 0.00036193 0.00025716 66142 2024-05-08 05:40:37,172 INFO [main.py:798]
{rank 0/128} MD step = 69400 step time: 00:00:00.425158 Performance: 29.151 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 05:40:53,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 13880 89.385 -7353.6 9796.7 -17150 -17150 0.00036193 0.00034288 0.00030478 66283 2024-05-08 05:41:22,994 INFO [main.py:798]
{rank 0/128} MD step = 69500 step time: 00:00:00.322259 Performance: 29.160 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 05:41:37,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 89.845 -7176.6 9847.2 -17024 -17024 0.00040955 0.00022858 0.00030478 66402 2024-05-08 05:42:06,857 INFO [main.py:798]
{rank 0/128} MD step = 69600 step time: 00:00:00.320571 Performance: 29.171 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 05:42:39,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 13920 90.217 -7206.1 9887.9 -17094 -17094 0.00029525 0.00024763 0.00054289 66479 2024-05-08 05:43:10,977 INFO [main.py:798]
{rank 0/128} MD step = 69700 step time: 00:00:00.287350 Performance: 29.168 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 05:43:29,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 13940 89.668 -7196.1 9827.7 -17024 -17024 0.00037145 0.00034288 0.00062861 66567 2024-05-08 05:44:04,609 INFO [main.py:798]
{rank 0/128} MD step = 69800 step time: 00:00:00.341652 Performance: 29.172 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 05:44:22,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 89.518 -7218.7 9811.2 -17030 -17030 0.00040002 0.00040478 0.00038097 66670 2024-05-08 05:44:54,396 INFO [main.py:798]
{rank 0/128} MD step = 69900 step time: 00:00:00.320015 Performance: 29.178 ns/day 0.823 hours/ns 1.689 steps/s 2024-05-08 05:45:09,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 89.128 -7240.3 9768.6 -17009 -17009 0.00030478 0.00024763 0.00032383 66751 2024-05-08 05:45:47,048 INFO [main.py:798]
{rank 0/128} MD step = 70000 step time: 00:00:00.317422 Performance: 29.183 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 05:46:01,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 89.326 -7257.8 9790.3 -17048 -17048 0.00034288 0.00017144 0.00060956 66861 2024-05-08 05:46:34,181 INFO [main.py:798]
{rank 0/128} MD step = 70100 step time: 00:00:00.309180 Performance: 29.192 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 05:46:49,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 90.687 -7377.6 9939.4 -17317 -17317 0.00036193 0.00034288 0.00032383 66963 2024-05-08 05:47:23,124 INFO [main.py:798]
{rank 0/128} MD step = 70200 step time: 00:00:00.320485 Performance: 29.199 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 05:47:37,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 14040 89.946 -7121 9858.2 -16979 -16979 0.00048574 0.00024763 0.00030478 67113 2024-05-08 05:48:11,661 INFO [main.py:798]
{rank 0/128} MD step = 70300 step time: 00:00:00.333113 Performance: 29.206 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 05:48:27,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 14060 90.392 -7317.5 9907.1 -17225 -17225 0.00038097 0.00028573 0.00045717 67218 2024-05-08 05:49:00,994 INFO [main.py:798]
{rank 0/128} MD step = 70400 step time: 00:00:00.313184 Performance: 29.213 ns/day 0.822 hours/ns 1.691 steps/s 2024-05-08 05:49:18,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 14080 88.104 -7350.7 9656.3 -17007 -17007 0.00022858 0.00015239 0.00049527 67365 2024-05-08 05:49:54,500 INFO [main.py:798]
{rank 0/128} MD step = 70500 step time: 00:00:00.312520 Performance: 29.217 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 05:50:19,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 89.55 -7312.7 9814.8 -17127 -17127 0.00019049 0.00022858 0.00046669 67459 2024-05-08 05:50:52,626 INFO [main.py:798]
{rank 0/128} MD step = 70600 step time: 00:00:00.376221 Performance: 29.218 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 05:51:08,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 89.863 -7188.8 9849.1 -17038 -17038 0.00040002 0.00028573 0.00049527 67549 2024-05-08 05:51:37,577 INFO [main.py:798]
{rank 0/128} MD step = 70700 step time: 00:00:00.281353 Performance: 29.228 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 05:51:51,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 14140 91.269 -7031.7 10003 -17035 -17035 0.00026668 0.00027621 0.00034288 67656 2024-05-08 05:52:26,282 INFO [main.py:798]
{rank 0/128} MD step = 70800 step time: 00:00:00.349556 Performance: 29.235 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 05:52:40,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 14160 91.08 -6994.3 9982.5 -16977 -16977 0.00026668 0.0003143 0.00032383 67757 2024-05-08 05:53:11,388 INFO [main.py:798]
{rank 0/128} MD step = 70900 step time: 00:00:00.252257 Performance: 29.245 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 05:53:31,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 90.816 -6812.8 9953.6 -16766 -16766 0.00043812 0.00017144 0.00049527 67864 2024-05-08 05:54:10,187 INFO [main.py:798]
{rank 0/128} MD step = 71000 step time: 00:00:00.321212 Performance: 29.245 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 05:54:25,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 88.341 -6954.9 9682.2 -16637 -16637 0.0003524 0.00026668 0.00038097 67980 2024-05-08 05:55:00,530 INFO [main.py:798]
{rank 0/128} MD step = 71100 step time: 00:00:00.390043 Performance: 29.251 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 05:55:38,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 14220 90.521 -6725.7 9921.2 -16647 -16647 0.0003905 0.00026668 0.00053336 68063 2024-05-08 05:56:08,281 INFO [main.py:798]
{rank 0/128} MD step = 71200 step time: 00:00:00.325522 Performance: 29.245 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 05:56:27,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 14240 90.748 -6853.4 9946.1 -16800 -16800 0.00024763 0.00034288 0.00033811 68125 2024-05-08 05:56:59,209 INFO [main.py:798]
{rank 0/128} MD step = 71300 step time: 00:00:00.266275 Performance: 29.251 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 05:57:14,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 14260 89.48 -6907.9 9807.1 -16715 -16715 0.0003143 0.00024763 0.0003905 68214 2024-05-08 05:57:52,357 INFO [main.py:798]
{rank 0/128} MD step = 71400 step time: 00:00:00.326915 Performance: 29.255 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 05:58:10,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 14280 89.695 -6769.6 9830.7 -16600 -16600 0.00026668 0.00021906 0.00034288 68333 2024-05-08 05:58:39,707 INFO [main.py:798]
{rank 0/128} MD step = 71500 step time: 00:00:00.294577 Performance: 29.263 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 05:58:55,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 88.905 -6845.3 9744.1 -16589 -16589 0.00030478 0.00011429 0.00031668 68412 2024-05-08 05:59:33,658 INFO [main.py:798]
{rank 0/128} MD step = 71600 step time: 00:00:00.348327 Performance: 29.266 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:00:00,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 14320 90.912 -6623.5 9964 -16588 -16588 0.00030478 0.00032383 0.00032383 68513 2024-05-08 06:00:31,787 INFO [main.py:798]
{rank 0/128} MD step = 71700 step time: 00:00:00.326227 Performance: 29.267 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:00:45,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 14340 89.261 -6899.8 9783.1 -16683 -16683 0.00017144 0.00026668 0.00041431 68609 2024-05-08 06:01:20,264 INFO [main.py:798]
{rank 0/128} MD step = 71800 step time: 00:00:00.273222 Performance: 29.274 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:01:38,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 14360 90.699 -6639.5 9940.7 -16580 -16580 0.00042145 0.00021906 0.00034288 68710 2024-05-08 06:02:11,909 INFO [main.py:798]
{rank 0/128} MD step = 71900 step time: 00:00:00.326392 Performance: 29.279 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:02:38,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 14380 90.692 -6457 9939.9 -16397 -16397 0.00040002 0.00019049 0.0004286 68852 2024-05-08 06:03:10,824 INFO [main.py:798]
{rank 0/128} MD step = 72000 step time: 00:00:00.368034 Performance: 29.279 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:03:29,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 89.051 -6726.4 9760 -16486 -16486 0.00033335 0.00023811 0.00054289 68920 2024-05-08 06:04:05,207 INFO [main.py:798]
{rank 0/128} MD step = 72100 step time: 00:00:00.430483 Performance: 29.283 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:04:27,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 89.727 -6640.1 9834.1 -16474 -16474 0.00030478 0.00026668 0.00041907 69028 2024-05-08 06:04:57,653 INFO [main.py:798]
{rank 0/128} MD step = 72200 step time: 00:00:00.302418 Performance: 29.287 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:05:17,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 14440 89.889 -6686.2 9851.9 -16538 -16538 0.00024763 0.00032383 0.00050479 69131 2024-05-08 06:05:50,645 INFO [main.py:798]
{rank 0/128} MD step = 72300 step time: 00:00:00.284079 Performance: 29.291 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:06:14,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 14460 90.291 -6638.9 9896 -16535 -16535 0.00026668 0.0002524 0.00032383 69233 2024-05-08 06:06:48,909 INFO [main.py:798]
{rank 0/128} MD step = 72400 step time: 00:00:00.334925 Performance: 29.292 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:07:15,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 14480 88.629 -6854.1 9713.9 -16568 -16568 0.00041907 0.00026668 0.00038097 69340 2024-05-08 06:07:47,741 INFO [main.py:798]
{rank 0/128} MD step = 72500 step time: 00:00:00.351569 Performance: 29.292 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:08:11,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 89.709 -6837.8 9832.2 -16670 -16670 0.00026192 0.00030478 0.00038097 69428 2024-05-08 06:08:43,389 INFO [main.py:798]
{rank 0/128} MD step = 72600 step time: 00:00:00.284510 Performance: 29.294 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:09:08,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 14520 91.295 -6510.8 10006 -16517 -16517 0.00029525 0.00022858 0.00045717 69519 2024-05-08 06:09:38,404 INFO [main.py:798]
{rank 0/128} MD step = 72700 step time: 00:00:00.352181 Performance: 29.297 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:09:56,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 14540 90.651 -6587.3 9935.4 -16523 -16523 0.00026668 0.00025716 0.00037145 69646 2024-05-08 06:10:26,425 INFO [main.py:798]
{rank 0/128} MD step = 72800 step time: 00:00:00.250845 Performance: 29.304 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:10:47,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 14560 89.424 -6707.2 9801 -16508 -16508 0.00040002 0.00034288 0.00038097 69717 2024-05-08 06:11:22,989 INFO [main.py:798]
{rank 0/128} MD step = 72900 step time: 00:00:00.306825 Performance: 29.306 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:11:42,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 14580 90.999 -6567.9 9973.6 -16541 -16541 0.00034288 0.00041907 0.00043812 69756 2024-05-08 06:12:11,980 INFO [main.py:798]
{rank 0/128} MD step = 73000 step time: 00:00:00.284822 Performance: 29.313 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:12:43,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 90.257 -6648.7 9892.3 -16541 -16541 0.00038097 0.00038097 0.00045717 69877 2024-05-08 06:13:16,409 INFO [main.py:798]
{rank 0/128} MD step = 73100 step time: 00:00:00.345191 Performance: 29.309 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:13:38,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 90.628 -6672.5 9932.9 -16605 -16605 0.00024763 0.00040002 0.0004286 69982 2024-05-08 06:14:07,603 INFO [main.py:798]
{rank 0/128} MD step = 73200 step time: 00:00:00.262806 Performance: 29.314 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:14:55,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 14640 90.208 -6760.2 9886.9 -16647 -16647 0.00036193 0.00020001 0.00043812 70058 2024-05-08 06:15:31,674 INFO [main.py:798]
{rank 0/128} MD step = 73300 step time: 00:00:00.370004 Performance: 29.297 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:15:49,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 89.3 -6629.2 9787.3 -16417 -16417 0.00033335 9.5243e-05 0.00053336 70154 2024-05-08 06:16:25,520 INFO [main.py:798]
{rank 0/128} MD step = 73400 step time: 00:00:00.402120 Performance: 29.301 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:16:54,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 14680 90.386 -6435 9906.4 -16341 -16341 0.00028573 0.00054289 0.00038097 70274 2024-05-08 06:17:30,061 INFO [main.py:798]
{rank 0/128} MD step = 73500 step time: 00:00:00.310297 Performance: 29.297 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:18:04,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 90.008 -6779.1 9865 -16644 -16644 0.00026668 0.00044288 0.00040002 70299 2024-05-08 06:18:34,504 INFO [main.py:798]
{rank 0/128} MD step = 73600 step time: 00:00:00.335615 Performance: 29.293 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:18:51,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 14720 90.405 -6624.6 9908.5 -16533 -16533 0.00024763 0.00020954 0.00038097 70400 2024-05-08 06:19:22,956 INFO [main.py:798]
{rank 0/128} MD step = 73700 step time: 00:00:00.330589 Performance: 29.300 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:19:43,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 14740 90.754 -6724.2 9946.8 -16671 -16671 0.00024763 0.00015239 0.00041907 70534 2024-05-08 06:20:18,585 INFO [main.py:798]
{rank 0/128} MD step = 73800 step time: 00:00:00.389876 Performance: 29.303 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:20:40,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 14760 88.176 -6864.8 9664.2 -16529 -16529 0.00018096 0.00015239 0.00045717 70655 2024-05-08 06:21:17,265 INFO [main.py:798]
{rank 0/128} MD step = 73900 step time: 00:00:00.385322 Performance: 29.303 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:21:53,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 89.389 -6856.3 9797.1 -16653 -16653 0.00037145 0.00030478 0.00040002 70740 2024-05-08 06:22:26,853 INFO [main.py:798]
{rank 0/128} MD step = 74000 step time: 00:00:00.305202 Performance: 29.296 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:22:56,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 90.571 -6744.1 9926.7 -16671 -16671 0.00016668 0.00037145 0.00041907 70817 2024-05-08 06:23:31,226 INFO [main.py:798]
{rank 0/128} MD step = 74100 step time: 00:00:00.287042 Performance: 29.292 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:23:53,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 14820 89.492 -6622.8 9808.4 -16431 -16431 0.00020954 0.00026668 0.00038097 70947 2024-05-08 06:24:41,642 INFO [main.py:798]
{rank 0/128} MD step = 74200 step time: 00:00:00.282146 Performance: 29.285 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:25:05,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 14840 90.604 -6516.1 9930.3 -16446 -16446 0.00020954 0.00022858 0.0005286 71069 2024-05-08 06:25:41,947 INFO [main.py:798]
{rank 0/128} MD step = 74300 step time: 00:00:00.360088 Performance: 29.284 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:26:11,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 14860 89.829 -6622.9 9845.3 -16468 -16468 0.00013334 0.00030478 0.00044764 71113 2024-05-08 06:26:47,421 INFO [main.py:798]
{rank 0/128} MD step = 74400 step time: 00:00:00.370023 Performance: 29.279 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:27:13,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 14880 89.448 -6744.3 9803.6 -16548 -16548 0.00011429 0.00030478 0.00043812 71220 2024-05-08 06:27:42,613 INFO [main.py:798]
{rank 0/128} MD step = 74500 step time: 00:00:00.342264 Performance: 29.282 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:28:08,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 90.004 -6652.9 9864.5 -16517 -16517 0.00015239 0.00020954 0.00033097 71316 2024-05-08 06:28:45,444 INFO [main.py:798]
{rank 0/128} MD step = 74600 step time: 00:00:00.319933 Performance: 29.279 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:29:10,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 14920 89.326 -6752.3 9790.2 -16543 -16543 0.00026668 0.00023811 0.00047622 71406 2024-05-08 06:29:41,280 INFO [main.py:798]
{rank 0/128} MD step = 74700 step time: 00:00:00.316280 Performance: 29.281 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:30:16,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 14940 90.919 -6599 9964.9 -16564 -16564 7.6195e-05 0.00026668 0.00046669 71480 2024-05-08 06:30:54,017 INFO [main.py:798]
{rank 0/128} MD step = 74800 step time: 00:00:00.283399 Performance: 29.272 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:31:14,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 14960 91.101 -6623.1 9984.8 -16608 -16608 0.00030478 0.00026668 0.00041907 71591 2024-05-08 06:31:47,173 INFO [main.py:798]
{rank 0/128} MD step = 74900 step time: 00:00:00.382266 Performance: 29.276 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:32:06,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 14980 90.362 -6463.3 9903.8 -16367 -16367 0.00020001 0.00015239 0.00034288 71698 2024-05-08 06:32:35,399 INFO [main.py:798]
{rank 0/128} MD step = 75000 step time: 00:00:00.296559 Performance: 29.283 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:32:56,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 89.449 -6531.1 9803.7 -16335 -16335 0.00036193 7.6195e-05 0.00051431 71787 2024-05-08 06:33:31,679 INFO [main.py:798]
{rank 0/128} MD step = 75100 step time: 00:00:00.277096 Performance: 29.285 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:33:58,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 15020 90.061 -6500.5 9870.8 -16371 -16371 0.00028573 0.00032383 0.00028573 71869 2024-05-08 06:34:37,476 INFO [main.py:798]
{rank 0/128} MD step = 75200 step time: 00:00:00.408706 Performance: 29.281 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:35:16,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 15040 89.07 -6610.5 9762.2 -16373 -16373 0.00026668 0.00030478 0.00034288 71926 2024-05-08 06:35:49,451 INFO [main.py:798]
{rank 0/128} MD step = 75300 step time: 00:00:00.397336 Performance: 29.272 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:36:06,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 15060 91.696 -6352 10050 -16402 -16402 0.00020954 0.00022858 0.00041907 71970 2024-05-08 06:36:39,306 INFO [main.py:798]
{rank 0/128} MD step = 75400 step time: 00:00:00.295735 Performance: 29.278 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:36:57,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 88.611 -6627.9 9711.9 -16340 -16340 0.00038097 0.00011429 0.00025716 72115 2024-05-08 06:37:34,203 INFO [main.py:798]
{rank 0/128} MD step = 75500 step time: 00:00:00.348379 Performance: 29.281 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:37:53,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 90.355 -6499.9 9903 -16403 -16403 0.00030478 0.00027621 0.00045717 72208 2024-05-08 06:38:29,815 INFO [main.py:798]
{rank 0/128} MD step = 75600 step time: 00:00:00.417255 Performance: 29.283 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:38:59,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 15120 90.467 -6368.9 9915.3 -16284 -16284 0.00030478 0.00019049 0.00040002 72303 2024-05-08 06:39:36,630 INFO [main.py:798]
{rank 0/128} MD step = 75700 step time: 00:00:00.418592 Performance: 29.278 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 06:39:50,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 15140 90.027 -6509.1 9867 -16376 -16376 0.00026668 0.00055241 0.00032383 72385 2024-05-08 06:40:29,107 INFO [main.py:798]
{rank 0/128} MD step = 75800 step time: 00:00:00.386912 Performance: 29.282 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:40:45,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 15160 90.575 -6267.1 9927.2 -16194 -16194 0.00026668 0.00015239 0.00038097 72483 2024-05-08 06:41:23,484 INFO [main.py:798]
{rank 0/128} MD step = 75900 step time: 00:00:00.377989 Performance: 29.285 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:41:44,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 15180 89.783 -6561.5 9840.3 -16402 -16402 0.00011429 0.00030478 0.00040002 72557 2024-05-08 06:42:22,643 INFO [main.py:798]
{rank 0/128} MD step = 76000 step time: 00:00:00.400918 Performance: 29.285 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 06:42:38,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 90.092 -6490.4 9874.2 -16365 -16365 0.0002143 0.00029525 0.00053336 72632 2024-05-08 06:43:16,027 INFO [main.py:798]
{rank 0/128} MD step = 76100 step time: 00:00:00.404765 Performance: 29.289 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:43:34,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 15220 88.869 -6502.1 9740.2 -16242 -16242 0.00038097 0.00056194 0.00019049 72759 2024-05-08 06:44:14,399 INFO [main.py:798]
{rank 0/128} MD step = 76200 step time: 00:00:00.362299 Performance: 29.289 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:44:30,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 15240 90.995 -6265.8 9973.2 -16239 -16239 0.00053336 0.00040002 0.00048574 72830 2024-05-08 06:45:03,217 INFO [main.py:798]
{rank 0/128} MD step = 76300 step time: 00:00:00.422123 Performance: 29.296 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 06:45:19,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 15260 89.625 -6390.5 9823 -16213 -16213 0.00040002 0.00028573 0.00049527 72931 2024-05-08 06:45:54,951 INFO [main.py:798]
{rank 0/128} MD step = 76400 step time: 00:00:00.438805 Performance: 29.301 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:46:15,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 15280 88.774 -6475.7 9729.7 -16205 -16205 0.00015239 0.00015239 0.00038097 73020 2024-05-08 06:46:43,934 INFO [main.py:798]
{rank 0/128} MD step = 76500 step time: 00:00:00.303465 Performance: 29.307 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:46:57,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 88.739 -6464.4 9725.9 -16190 -16190 0.00028573 0.00030478 0.00030478 73066 2024-05-08 06:47:31,850 INFO [main.py:798]
{rank 0/128} MD step = 76600 step time: 00:00:00.344208 Performance: 29.314 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 06:47:44,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 15320 90.465 -6147.6 9915.1 -16063 -16063 0.00047622 0.00030478 0.00034288 73195 2024-05-08 06:48:21,177 INFO [main.py:798]
{rank 0/128} MD step = 76700 step time: 00:00:00.377598 Performance: 29.321 ns/day 0.819 hours/ns 1.697 steps/s 2024-05-08 06:48:32,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 15340 90.89 -6303.8 9961.6 -16265 -16265 0.00032383 0.00046193 0.00034288 73279 2024-05-08 06:49:07,740 INFO [main.py:798]
{rank 0/128} MD step = 76800 step time: 00:00:00.421847 Performance: 29.329 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 06:49:21,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 15360 89.676 -6346.9 9828.6 -16176 -16176 9.5243e-05 0.00038097 0.00033335 73388 2024-05-08 06:49:58,503 INFO [main.py:798]
{rank 0/128} MD step = 76900 step time: 00:00:00.394727 Performance: 29.334 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 06:50:14,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 15380 90.731 -6318.2 9944.2 -16262 -16262 0.00038097 0.00021906 0.00037145 73461 2024-05-08 06:50:50,505 INFO [main.py:798]
{rank 0/128} MD step = 77000 step time: 00:00:00.423961 Performance: 29.338 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 06:51:04,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 90.468 -6384.8 9915.4 -16300 -16300 0.00030478 0.00022858 0.00045717 73527 2024-05-08 06:51:40,511 INFO [main.py:798]
{rank 0/128} MD step = 77100 step time: 00:00:00.346951 Performance: 29.344 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 06:51:50,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 15420 89.806 -6508.7 9842.8 -16352 -16352 0.00030478 0.00040002 0.00038097 73603 2024-05-08 06:52:29,730 INFO [main.py:798]
{rank 0/128} MD step = 77200 step time: 00:00:00.401233 Performance: 29.350 ns/day 0.818 hours/ns 1.699 steps/s 2024-05-08 06:52:40,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 15440 90.703 -6377.1 9941.2 -16318 -16318 0.00034288 0.00030478 0.00051431 73713 2024-05-08 06:53:15,781 INFO [main.py:798]
{rank 0/128} MD step = 77300 step time: 00:00:00.390032 Performance: 29.359 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 06:53:47,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 15460 89.079 -6506.4 9763.2 -16270 -16270 0.00028573 0.00015239 0.00040955 73813 2024-05-08 06:54:20,563 INFO [main.py:798]
{rank 0/128} MD step = 77400 step time: 00:00:00.436444 Performance: 29.355 ns/day 0.818 hours/ns 1.699 steps/s 2024-05-08 06:54:31,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 15480 89.675 -6380.4 9828.5 -16209 -16209 0.00033335 0.00048574 0.00034288 73942 2024-05-08 06:55:05,702 INFO [main.py:798]
{rank 0/128} MD step = 77500 step time: 00:00:00.343369 Performance: 29.364 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 06:55:17,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 91.368 -6279.1 10014 -16293 -16293 0.00036193 0.0003524 0.00043812 74002 2024-05-08 06:55:53,344 INFO [main.py:798]
{rank 0/128} MD step = 77600 step time: 00:00:00.371160 Performance: 29.371 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 06:56:04,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 15520 90.71 -6323.7 9942 -16266 -16266 0.00034288 0.00032383 0.00032383 74108 2024-05-08 06:56:34,725 INFO [main.py:798]
{rank 0/128} MD step = 77700 step time: 00:00:00.296279 Performance: 29.382 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 06:56:48,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 90.057 -6529.5 9870.3 -16400 -16400 0.00026668 0.00045717 0.00060956 74205 2024-05-08 06:57:27,170 INFO [main.py:798]
{rank 0/128} MD step = 77800 step time: 00:00:00.403117 Performance: 29.386 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 06:57:38,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 15560 89.957 -6420.1 9859.4 -16279 -16279 0.00036193 0.00038097 0.00034288 74300 2024-05-08 06:58:17,059 INFO [main.py:798]
{rank 0/128} MD step = 77900 step time: 00:00:00.314338 Performance: 29.392 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 06:58:28,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 91.82 -6139.2 10064 -16203 -16203 0.00041907 0.00041907 0.00033335 74420 2024-05-08 06:59:08,554 INFO [main.py:798]
{rank 0/128} MD step = 78000 step time: 00:00:00.396897 Performance: 29.397 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 06:59:26,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 89.892 -6265 9852.3 -16117 -16117 0.00034288 0.00030478 0.00051431 74548 2024-05-08 06:59:57,267 INFO [main.py:798]
{rank 0/128} MD step = 78100 step time: 00:00:00.323469 Performance: 29.403 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 07:00:27,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 15620 90.292 -6463 9896.1 -16359 -16359 0.00030478 0.00017144 0.0003524 74593 2024-05-08 07:01:04,609 INFO [main.py:798]
{rank 0/128} MD step = 78200 step time: 00:00:00.405429 Performance: 29.398 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 07:01:17,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 15640 89.217 -6647.5 9778.3 -16426 -16426 0.00052384 0.00036193 0.00032383 74692 2024-05-08 07:01:53,190 INFO [main.py:798]
{rank 0/128} MD step = 78300 step time: 00:00:00.371293 Performance: 29.404 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 07:02:07,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 89.433 -6389.7 9802 -16192 -16192 0.00026668 0.00010001 0.00045717 74813 2024-05-08 07:02:41,523 INFO [main.py:798]
{rank 0/128} MD step = 78400 step time: 00:00:00.360912 Performance: 29.411 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 07:02:56,892 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 15680 89.989 -6453.2 9862.9 -16316 -16316 0.00030478 0.00038097 0.00036193 74856 2024-05-08 07:03:33,245 INFO [main.py:798]
{rank 0/128} MD step = 78500 step time: 00:00:00.349974 Performance: 29.415 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 07:03:52,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 90.798 -6229.2 9951.6 -16181 -16181 3.8097e-05 0.00036193 0.0004286 74990 2024-05-08 07:04:29,189 INFO [main.py:798]
{rank 0/128} MD step = 78600 step time: 00:00:00.350224 Performance: 29.417 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 07:04:43,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 15720 89.43 -6338.3 9801.6 -16140 -16140 0.00036193 0.00026668 0.00030478 75064 2024-05-08 07:05:18,151 INFO [main.py:798]
{rank 0/128} MD step = 78700 step time: 00:00:00.403634 Performance: 29.423 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 07:05:30,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 15740 89.513 -6319.2 9810.7 -16130 -16130 0.00034288 0.00024763 0.00038097 75171 2024-05-08 07:06:07,489 INFO [main.py:798]
{rank 0/128} MD step = 78800 step time: 00:00:00.397803 Performance: 29.429 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 07:06:22,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 15760 91.051 -6332.8 9979.3 -16312 -16312 0.00020954 0.00027621 0.00051431 75264 2024-05-08 07:06:59,141 INFO [main.py:798]
{rank 0/128} MD step = 78900 step time: 00:00:00.442152 Performance: 29.434 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 07:07:12,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 89.815 -6373.3 9843.8 -16217 -16217 0.00022858 0.00026668 0.00043336 75364 2024-05-08 07:07:47,603 INFO [main.py:798]
{rank 0/128} MD step = 79000 step time: 00:00:00.441795 Performance: 29.440 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 07:08:01,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 89.618 -6487.6 9822.3 -16310 -16310 0.00019049 0.00019049 0.00047622 75428 2024-05-08 07:08:36,355 INFO [main.py:798]
{rank 0/128} MD step = 79100 step time: 00:00:00.349363 Performance: 29.446 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 07:09:00,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 15820 90.17 -6411.4 9882.8 -16294 -16294 0.00038097 0.0003524 0.00038097 75536 2024-05-08 07:09:37,510 INFO [main.py:798]
{rank 0/128} MD step = 79200 step time: 00:00:00.430167 Performance: 29.445 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 07:09:51,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 90.566 -6316.2 9926.1 -16242 -16242 0.00038574 0.00036193 0.00027621 75637 2024-05-08 07:10:30,537 INFO [main.py:798]
{rank 0/128} MD step = 79300 step time: 00:00:00.375123 Performance: 29.448 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 07:10:43,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 90.925 -6088.2 9965.5 -16054 -16054 0.00023811 0.00048574 0.00040002 75777 2024-05-08 07:11:18,913 INFO [main.py:798]
{rank 0/128} MD step = 79400 step time: 00:00:00.395008 Performance: 29.455 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 07:11:38,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 15880 88.854 -6408.4 9738.5 -16147 -16147 0.00026668 0.00045717 0.00051431 75849 2024-05-08 07:12:13,968 INFO [main.py:798]
{rank 0/128} MD step = 79500 step time: 00:00:00.341810 Performance: 29.457 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 07:12:24,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 88.773 -6578.2 9729.6 -16308 -16308 0.00041907 0.00026668 0.00038097 75946 2024-05-08 07:13:02,492 INFO [main.py:798]
{rank 0/128} MD step = 79600 step time: 00:00:00.324630 Performance: 29.464 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 07:13:18,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 15920 90.143 -6219.9 9879.7 -16100 -16100 0.00026668 0.00022858 0.00030478 76081 2024-05-08 07:13:54,818 INFO [main.py:798]
{rank 0/128} MD step = 79700 step time: 00:00:00.340277 Performance: 29.468 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 07:14:07,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 90.213 -6256.2 9887.5 -16144 -16144 0.00030478 0.00034288 0.00049527 76142 2024-05-08 07:14:44,967 INFO [main.py:798]
{rank 0/128} MD step = 79800 step time: 00:00:00.382633 Performance: 29.473 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 07:15:03,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 15960 89.557 -6491.5 9815.5 -16307 -16307 0.00037145 0.00022858 0.00041907 76229 2024-05-08 07:15:40,883 INFO [main.py:798]
{rank 0/128} MD step = 79900 step time: 00:00:00.323235 Performance: 29.475 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 07:16:07,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 90.94 -6274.5 9967.1 -16242 -16242 0.00038097 0.00015239 0.00034288 76308 2024-05-08 07:16:46,022 INFO [main.py:798]
{rank 0/128} MD step = 80000 step time: 00:00:00.345297 Performance: 29.471 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 07:17:02,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 90.042 -6391.6 9868.7 -16260 -16260 0.00020477 0.00030478 0.00026668 76424 2024-05-08 07:17:37,615 INFO [main.py:798]
{rank 0/128} MD step = 80100 step time: 00:00:00.367936 Performance: 29.475 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 07:17:57,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 16020 89.852 -6243.6 9847.9 -16092 -16092 0.00034288 0.0003143 0.00043812 76556 2024-05-08 07:18:30,321 INFO [main.py:798]
{rank 0/128} MD step = 80200 step time: 00:00:00.355647 Performance: 29.479 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 07:18:45,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 88.952 -6452.8 9749.3 -16202 -16202 0.00024763 0.00020001 0.00036193 76608 2024-05-08 07:19:21,158 INFO [main.py:798]
{rank 0/128} MD step = 80300 step time: 00:00:00.274485 Performance: 29.484 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 07:19:40,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 16060 89.738 -6299.9 9835.4 -16135 -16135 0.00049527 0.00030478 0.00040002 76733 2024-05-08 07:20:12,809 INFO [main.py:798]
{rank 0/128} MD step = 80400 step time: 00:00:00.286434 Performance: 29.488 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 07:20:27,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 91.464 -6136.5 10025 -16161 -16161 0.00032383 0.00034288 0.00053813 76826 2024-05-08 07:21:04,731 INFO [main.py:798]
{rank 0/128} MD step = 80500 step time: 00:00:00.346080 Performance: 29.492 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 07:21:23,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 90.149 -6166.5 9880.4 -16047 -16047 0.00015239 0.00019049 0.00032383 76922 2024-05-08 07:22:00,439 INFO [main.py:798]
{rank 0/128} MD step = 80600 step time: 00:00:00.405284 Performance: 29.494 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 07:22:17,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 16120 89.063 -6410.2 9761.4 -16172 -16172 0.00023811 0.00022858 0.00040002 77004 2024-05-08 07:22:55,553 INFO [main.py:798]
{rank 0/128} MD step = 80700 step time: 00:00:00.404024 Performance: 29.496 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 07:23:12,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 16140 89.635 -6249.1 9824.1 -16073 -16073 3.8097e-05 0.00014287 0.00029525 77108 2024-05-08 07:23:49,475 INFO [main.py:798]
{rank 0/128} MD step = 80800 step time: 00:00:00.420209 Performance: 29.499 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 07:24:05,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 89.265 -6268.3 9783.5 -16052 -16052 0.00043812 0.00013334 0.00049527 77240 2024-05-08 07:24:41,360 INFO [main.py:798]
{rank 0/128} MD step = 80900 step time: 00:00:00.414785 Performance: 29.503 ns/day 0.813 hours/ns 1.707 steps/s 2024-05-08 07:24:57,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 16180 88.763 -6318 9728.5 -16047 -16047 0.00038097 0.00015239 0.00038097 77300 2024-05-08 07:25:35,072 INFO [main.py:798]
{rank 0/128} MD step = 81000 step time: 00:00:00.411026 Performance: 29.506 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:26:04,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 90.39 -6077.5 9906.9 -15984 -15984 0.00030478 0.00024763 0.00051431 77390 2024-05-08 07:26:41,900 INFO [main.py:798]
{rank 0/128} MD step = 81100 step time: 00:00:00.369595 Performance: 29.501 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 07:26:59,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 16220 90.167 -6087.1 9882.4 -15969 -15969 0.00036669 0.00024763 0.00040002 77486 2024-05-08 07:27:36,736 INFO [main.py:798]
{rank 0/128} MD step = 81200 step time: 00:00:00.423805 Performance: 29.503 ns/day 0.813 hours/ns 1.707 steps/s 2024-05-08 07:27:50,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 16240 89.571 -6101 9817.1 -15918 -15918 0.00024763 0.00023335 0.00032383 77566 2024-05-08 07:28:28,117 INFO [main.py:798]
{rank 0/128} MD step = 81300 step time: 00:00:00.452156 Performance: 29.508 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:28:50,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 16260 89.176 -6243 9773.8 -16017 -16017 0.00034288 0.00027621 0.00049527 77658 2024-05-08 07:29:28,800 INFO [main.py:798]
{rank 0/128} MD step = 81400 step time: 00:00:00.419932 Performance: 29.507 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:29:44,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 16280 89.649 -6257.7 9825.7 -16083 -16083 0.00026668 0.00026668 0.00048574 77767 2024-05-08 07:30:20,716 INFO [main.py:798]
{rank 0/128} MD step = 81500 step time: 00:00:00.407699 Performance: 29.511 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:30:33,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 89.036 -6199.3 9758.4 -15958 -15958 0.00026668 0.00027621 0.00038097 77876 2024-05-08 07:31:06,404 INFO [main.py:798]
{rank 0/128} MD step = 81600 step time: 00:00:00.345877 Performance: 29.519 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:31:33,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 16320 89.95 -6135.1 9858.6 -15994 -15994 0.00041907 0.00038097 0.00024763 77953 2024-05-08 07:32:11,914 INFO [main.py:798]
{rank 0/128} MD step = 81700 step time: 00:00:00.322440 Performance: 29.514 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:32:24,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 16340 91.015 -5875.8 9975.3 -15851 -15851 0.00030478 7.6195e-05 0.00055241 78085 2024-05-08 07:33:01,664 INFO [main.py:798]
{rank 0/128} MD step = 81800 step time: 00:00:00.336048 Performance: 29.520 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:33:37,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 89.828 -6031.8 9845.2 -15877 -15877 0.00038097 0.00022858 0.00053336 78188 2024-05-08 07:34:12,270 INFO [main.py:798]
{rank 0/128} MD step = 81900 step time: 00:00:00.466983 Performance: 29.512 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:34:28,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 16380 90.486 -5989.3 9917.4 -15907 -15907 0.00011429 0.00022858 0.00038097 78273 2024-05-08 07:35:04,950 INFO [main.py:798]
{rank 0/128} MD step = 82000 step time: 00:00:00.487694 Performance: 29.516 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:35:24,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 88.972 -6117.1 9751.5 -15869 -15869 0.00038097 0.00034288 0.00041907 78387 2024-05-08 07:35:58,384 INFO [main.py:798]
{rank 0/128} MD step = 82100 step time: 00:00:00.408866 Performance: 29.519 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:36:21,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 16420 89.134 -6147.5 9769.2 -15917 -15917 0.00036193 0.00027621 0.00036193 78482 2024-05-08 07:36:52,400 INFO [main.py:798]
{rank 0/128} MD step = 82200 step time: 00:00:00.346637 Performance: 29.522 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:37:18,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 88.768 -6075.6 9729.1 -15805 -15805 0.00028573 0.00024763 0.00045717 78546 2024-05-08 07:37:56,902 INFO [main.py:798]
{rank 0/128} MD step = 82300 step time: 00:00:00.383148 Performance: 29.518 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 07:38:08,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 16460 89.721 -6098.3 9833.5 -15932 -15932 0.00040002 0.0004286 0.00045717 78618 2024-05-08 07:38:46,348 INFO [main.py:798]
{rank 0/128} MD step = 82400 step time: 00:00:00.386638 Performance: 29.524 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 07:39:00,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 16480 89.718 -5856.5 9833.2 -15690 -15690 0.00040002 0.00022858 0.00045717 78760 2024-05-08 07:39:36,259 INFO [main.py:798]
{rank 0/128} MD step = 82500 step time: 00:00:00.401143 Performance: 29.529 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 07:39:47,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 90.774 -6026.2 9949 -15975 -15975 0.00053336 0.00033335 0.00041907 78813 2024-05-08 07:40:19,114 INFO [main.py:798]
{rank 0/128} MD step = 82600 step time: 00:00:00.340431 Performance: 29.539 ns/day 0.812 hours/ns 1.709 steps/s 2024-05-08 07:40:29,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 16520 90.428 -5944.9 9911 -15856 -15856 0.00019049 0.00019049 0.00053336 78927 2024-05-08 07:41:06,948 INFO [main.py:798]
{rank 0/128} MD step = 82700 step time: 00:00:00.390294 Performance: 29.545 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 07:41:20,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 16540 90.406 -5969.9 9908.6 -15878 -15878 0.00030478 0.00028573 0.00045717 78993 2024-05-08 07:41:57,334 INFO [main.py:798]
{rank 0/128} MD step = 82800 step time: 00:00:00.413318 Performance: 29.550 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 07:42:08,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 16560 90.628 -6128.1 9932.9 -16061 -16061 0.00022858 0.0003905 0.00022858 79073 2024-05-08 07:42:45,585 INFO [main.py:798]
{rank 0/128} MD step = 82900 step time: 00:00:00.418705 Performance: 29.556 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 07:43:04,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 16580 90.078 -6195.8 9872.6 -16068 -16068 0.0003143 0.00026668 0.00049527 79172 2024-05-08 07:43:37,491 INFO [main.py:798]
{rank 0/128} MD step = 83000 step time: 00:00:00.369115 Performance: 29.560 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 07:43:49,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 91.502 -5905 10029 -15934 -15934 0.00022858 3.8097e-05 0.00033335 79295 2024-05-08 07:44:25,841 INFO [main.py:798]
{rank 0/128} MD step = 83100 step time: 00:00:00.315113 Performance: 29.566 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 07:44:35,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 16620 89.359 -6193.8 9793.8 -15988 -15988 0.00030478 3.8097e-05 0.00045717 79392 2024-05-08 07:45:08,040 INFO [main.py:798]
{rank 0/128} MD step = 83200 step time: 00:00:00.360259 Performance: 29.576 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 07:45:24,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 16640 88.418 -6302.6 9690.8 -15993 -15993 0.00022858 0.00020001 0.00053336 79450 2024-05-08 07:46:01,278 INFO [main.py:798]
{rank 0/128} MD step = 83300 step time: 00:00:00.326302 Performance: 29.579 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 07:46:12,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 16660 90.302 -5929.8 9897.3 -15827 -15827 0.00013334 0.00053336 0.00054289 79565 2024-05-08 07:46:51,776 INFO [main.py:798]
{rank 0/128} MD step = 83400 step time: 00:00:00.319153 Performance: 29.584 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 07:47:04,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 16680 91.125 -5899.9 9987.4 -15887 -15887 0.00019049 0.00010477 0.00040002 79652 2024-05-08 07:47:41,880 INFO [main.py:798]
{rank 0/128} MD step = 83500 step time: 00:00:00.385836 Performance: 29.589 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 07:47:56,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 89.564 -6094.4 9816.4 -15911 -15911 0.00041907 0.00022858 0.00044764 79715 2024-05-08 07:48:34,361 INFO [main.py:798]
{rank 0/128} MD step = 83600 step time: 00:00:00.366797 Performance: 29.593 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 07:48:44,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 16720 90.539 -5901.6 9923.2 -15825 -15825 0.00020954 0.00043812 0.00040002 79831 2024-05-08 07:49:16,253 INFO [main.py:798]
{rank 0/128} MD step = 83700 step time: 00:00:00.359820 Performance: 29.603 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 07:49:35,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 16740 89.852 -5936.6 9847.8 -15784 -15784 0.00024763 0.00029525 0.00040002 79935 2024-05-08 07:50:11,307 INFO [main.py:798]
{rank 0/128} MD step = 83800 step time: 00:00:00.416797 Performance: 29.605 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 07:50:22,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 16760 91.06 -5882.6 9980.2 -15863 -15863 7.6195e-05 0.00014287 0.00026668 80003 2024-05-08 07:50:59,367 INFO [main.py:798]
{rank 0/128} MD step = 83900 step time: 00:00:00.437683 Performance: 29.611 ns/day 0.811 hours/ns 1.714 steps/s 2024-05-08 07:51:15,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 16780 89.837 -5934.4 9846.3 -15781 -15781 0.00044764 0.00029525 0.00049527 80094 2024-05-08 07:51:51,524 INFO [main.py:798]
{rank 0/128} MD step = 84000 step time: 00:00:00.365540 Performance: 29.615 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 07:52:15,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 89.87 -5880.3 9849.8 -15730 -15730 0.00032383 0.0003143 0.00041907 80224 2024-05-08 07:52:54,168 INFO [main.py:798]
{rank 0/128} MD step = 84100 step time: 00:00:00.440087 Performance: 29.612 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 07:53:07,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 16820 88.724 -6170.2 9724.3 -15894 -15894 0.00026668 0.00026668 0.00030478 80315 2024-05-08 07:53:43,051 INFO [main.py:798]
{rank 0/128} MD step = 84200 step time: 00:00:00.431269 Performance: 29.618 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 07:53:55,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 16840 89.313 -5913.2 9788.8 -15702 -15702 0.00051431 0.00040955 0.00053336 80435 2024-05-08 07:54:27,783 INFO [main.py:798]
{rank 0/128} MD step = 84300 step time: 00:00:00.386855 Performance: 29.626 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 07:54:45,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 16860 91.432 -5659.6 10021 -15681 -15681 0.00045717 0.00048574 0.00041907 80509 2024-05-08 07:55:17,935 INFO [main.py:798]
{rank 0/128} MD step = 84400 step time: 00:00:00.276146 Performance: 29.631 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 07:55:27,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 89.706 -5826.4 9831.9 -15658 -15658 0.00026668 0.00013334 0.00038097 80612 2024-05-08 07:56:07,239 INFO [main.py:798]
{rank 0/128} MD step = 84500 step time: 00:00:00.393476 Performance: 29.637 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 07:56:21,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 90.194 -5801.2 9885.4 -15687 -15687 0.00022858 0.00022858 0.00052384 80665 2024-05-08 07:56:59,024 INFO [main.py:798]
{rank 0/128} MD step = 84600 step time: 00:00:00.365176 Performance: 29.640 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 07:57:20,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 16920 90.327 -5877 9899.9 -15777 -15777 0.00038097 0.00025716 0.00045717 80745 2024-05-08 07:57:59,865 INFO [main.py:798]
{rank 0/128} MD step = 84700 step time: 00:00:00.347408 Performance: 29.639 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 07:58:10,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 16940 90.614 -6029 9931.5 -15960 -15960 0.00046669 5.7146e-05 0.00041907 80814 2024-05-08 07:58:48,550 INFO [main.py:798]
{rank 0/128} MD step = 84800 step time: 00:00:00.416173 Performance: 29.645 ns/day 0.810 hours/ns 1.716 steps/s 2024-05-08 07:59:00,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 91.27 -5910.8 10003 -15914 -15914 0.00047622 0.00046193 0.00053336 80868 2024-05-08 07:59:37,126 INFO [main.py:798]
{rank 0/128} MD step = 84900 step time: 00:00:00.325875 Performance: 29.650 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 07:59:46,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 89.84 -6013.2 9846.6 -15860 -15860 0.00024763 0.00011429 0.00030478 81019 2024-05-08 08:00:24,865 INFO [main.py:798]
{rank 0/128} MD step = 85000 step time: 00:00:00.385266 Performance: 29.657 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 08:00:40,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 91.286 -5704.9 10005 -15710 -15710 0.00034288 0.00030478 0.00024763 81102 2024-05-08 08:01:18,220 INFO [main.py:798]
{rank 0/128} MD step = 85100 step time: 00:00:00.438126 Performance: 29.660 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 08:01:30,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 17020 90.678 -5854 9938.4 -15792 -15792 0.0003143 7.6195e-05 0.00045717 81205 2024-05-08 08:02:07,428 INFO [main.py:798]
{rank 0/128} MD step = 85200 step time: 00:00:00.399042 Performance: 29.665 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 08:02:19,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 89.42 -6161.1 9800.5 -15962 -15962 0.00026668 0.00034288 0.00032383 81279 2024-05-08 08:02:54,767 INFO [main.py:798]
{rank 0/128} MD step = 85300 step time: 00:00:00.383410 Performance: 29.672 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 08:03:06,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 89.691 -6203.9 9830.2 -16034 -16034 0.00027621 0.00010477 0.00051431 81346 2024-05-08 08:03:41,981 INFO [main.py:798]
{rank 0/128} MD step = 85400 step time: 00:00:00.406270 Performance: 29.678 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 08:03:54,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 89.027 -6061 9757.5 -15819 -15819 0.00045717 0.00026668 0.00036193 81472 2024-05-08 08:04:29,011 INFO [main.py:798]
{rank 0/128} MD step = 85500 step time: 00:00:00.420878 Performance: 29.685 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 08:04:42,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 91.219 -5961.1 9997.8 -15959 -15959 0.00040002 0.00038097 0.00053336 81543 2024-05-08 08:05:18,308 INFO [main.py:798]
{rank 0/128} MD step = 85600 step time: 00:00:00.434218 Performance: 29.690 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 08:05:30,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 17120 91.254 -5895.8 10002 -15897 -15897 0.00030478 0.00022858 0.00028573 81629 2024-05-08 08:06:06,090 INFO [main.py:798]
{rank 0/128} MD step = 85700 step time: 00:00:00.349677 Performance: 29.696 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 08:06:16,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 17140 90.56 -5963.8 9925.5 -15889 -15889 7.6195e-05 0.00026668 0.00038097 81718 2024-05-08 08:06:53,038 INFO [main.py:798]
{rank 0/128} MD step = 85800 step time: 00:00:00.334491 Performance: 29.703 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 08:07:07,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 17160 91.185 -5971.7 9994 -15966 -15966 0.00030478 0.00034288 0.00038097 81831 2024-05-08 08:07:41,167 INFO [main.py:798]
{rank 0/128} MD step = 85900 step time: 00:00:00.280253 Performance: 29.709 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 08:08:04,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 17180 89.361 -6006.4 9794.1 -15800 -15800 0.00030478 0.00034288 0.00024763 81933 2024-05-08 08:08:44,242 INFO [main.py:798]
{rank 0/128} MD step = 86000 step time: 00:00:00.437549 Performance: 29.706 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 08:08:53,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 90.42 -6130.3 9910.1 -16040 -16040 0.00032383 0.00030478 0.00049527 82004 2024-05-08 08:09:32,948 INFO [main.py:798]
{rank 0/128} MD step = 86100 step time: 00:00:00.442192 Performance: 29.712 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 08:09:50,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 17220 90.356 -5948.2 9903.1 -15851 -15851 0.00023335 0.00045717 0.0004286 82102 2024-05-08 08:10:22,437 INFO [main.py:798]
{rank 0/128} MD step = 86200 step time: 00:00:00.489884 Performance: 29.717 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 08:10:34,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 17240 89.509 -6078.9 9810.3 -15889 -15889 0.00022858 0.00022858 0.00049527 82202 2024-05-08 08:11:08,751 INFO [main.py:798]
{rank 0/128} MD step = 86300 step time: 00:00:00.458437 Performance: 29.724 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 08:11:21,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 89.626 -5984.4 9823.1 -15808 -15808 0.00040002 0.00030478 0.00030478 82281 2024-05-08 08:11:57,108 INFO [main.py:798]
{rank 0/128} MD step = 86400 step time: 00:00:00.259631 Performance: 29.730 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 08:12:07,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 17280 88.208 -6134.2 9667.7 -15802 -15802 0.00021906 0.00030478 0.00041907 82343 2024-05-08 08:12:41,552 INFO [main.py:798]
{rank 0/128} MD step = 86500 step time: 00:00:00.286488 Performance: 29.738 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 08:12:54,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 89.32 -6023 9789.5 -15813 -15813 0.00040002 0.00038097 0.00038097 82457 2024-05-08 08:13:30,278 INFO [main.py:798]
{rank 0/128} MD step = 86600 step time: 00:00:00.372014 Performance: 29.743 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 08:13:46,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 17320 89.538 -6030.9 9813.5 -15844 -15844 0.00022858 0.00026668 0.00034288 82546 2024-05-08 08:14:19,074 INFO [main.py:798]
{rank 0/128} MD step = 86700 step time: 00:00:00.385887 Performance: 29.749 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 08:14:31,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 17340 88.515 -6126.2 9701.3 -15828 -15828 0.00025716 0.00020954 0.00030478 82641 2024-05-08 08:15:06,273 INFO [main.py:798]
{rank 0/128} MD step = 86800 step time: 00:00:00.327412 Performance: 29.755 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 08:15:23,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 90.664 -6030.1 9936.9 -15967 -15967 0.00028573 0.00030478 0.00053336 82693 2024-05-08 08:16:01,615 INFO [main.py:798]
{rank 0/128} MD step = 86900 step time: 00:00:00.350969 Performance: 29.757 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 08:16:12,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 17380 90.092 -5988.3 9874.2 -15862 -15862 0.00027621 0.00026668 0.00052384 82801 2024-05-08 08:16:48,999 INFO [main.py:798]
{rank 0/128} MD step = 87000 step time: 00:00:00.306529 Performance: 29.763 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 08:17:02,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 90.064 -5970.3 9871.2 -15841 -15841 0.00028573 5.7146e-05 0.00053336 82884 2024-05-08 08:17:39,346 INFO [main.py:798]
{rank 0/128} MD step = 87100 step time: 00:00:00.413983 Performance: 29.768 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 08:17:50,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 17420 88.732 -6148.9 9725.1 -15874 -15874 0.00022858 0.00027621 0.00045717 83004 2024-05-08 08:18:27,458 INFO [main.py:798]
{rank 0/128} MD step = 87200 step time: 00:00:00.429910 Performance: 29.774 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 08:18:38,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 17440 88.996 -6085.4 9754.1 -15840 -15840 0.00026668 0.00037145 0.00028573 83074 2024-05-08 08:19:14,271 INFO [main.py:798]
{rank 0/128} MD step = 87300 step time: 00:00:00.414123 Performance: 29.780 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 08:19:24,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 17460 89.887 -6202.6 9851.7 -16054 -16054 0.00040002 0.00030478 0.00049527 83123 2024-05-08 08:19:59,980 INFO [main.py:798]
{rank 0/128} MD step = 87400 step time: 00:00:00.400423 Performance: 29.787 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 08:20:11,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 91.525 -5991 10031 -16022 -16022 0.00034288 0.00049527 0.00038097 83233 2024-05-08 08:20:48,696 INFO [main.py:798]
{rank 0/128} MD step = 87500 step time: 00:00:00.389570 Performance: 29.793 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 08:20:59,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 89.984 -6252 9862.4 -16114 -16114 0.00028573 0.00027621 0.00043812 83334 2024-05-08 08:21:35,760 INFO [main.py:798]
{rank 0/128} MD step = 87600 step time: 00:00:00.353473 Performance: 29.799 ns/day 0.805 hours/ns 1.724 steps/s 2024-05-08 08:21:46,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 17520 89.084 -6311 9763.7 -16075 -16075 0.0003143 0.00021906 0.00040002 83427 2024-05-08 08:22:20,364 INFO [main.py:798]
{rank 0/128} MD step = 87700 step time: 00:00:00.346256 Performance: 29.807 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 08:22:39,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 17540 89.246 -6217.2 9781.4 -15999 -15999 0.00038097 0.00028573 0.00053336 83520 2024-05-08 08:23:16,389 INFO [main.py:798]
{rank 0/128} MD step = 87800 step time: 00:00:00.406991 Performance: 29.808 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 08:23:24,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 17560 89.329 -6186.1 9790.6 -15977 -15977 0.00025716 0.00047622 0.00045717 83617 2024-05-08 08:24:04,863 INFO [main.py:798]
{rank 0/128} MD step = 87900 step time: 00:00:00.408305 Performance: 29.814 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 08:24:16,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 17580 89.816 -6265.7 9843.9 -16110 -16110 0.00023811 0.00030478 0.00045717 83712 2024-05-08 08:24:53,822 INFO [main.py:798]
{rank 0/128} MD step = 88000 step time: 00:00:00.344690 Performance: 29.819 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 08:25:04,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 91.285 -5995.6 10005 -16001 -16001 0.00030478 0.00040002 0.00049527 83823 2024-05-08 08:25:42,607 INFO [main.py:798]
{rank 0/128} MD step = 88100 step time: 00:00:00.320654 Performance: 29.824 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 08:25:53,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 17620 88.511 -6425.5 9700.9 -16126 -16126 0.00019049 0.00038097 0.00030478 83887 2024-05-08 08:26:28,781 INFO [main.py:798]
{rank 0/128} MD step = 88200 step time: 00:00:00.319159 Performance: 29.831 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 08:26:43,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 17640 88.518 -6372.7 9701.7 -16074 -16074 0.00026668 0.00036193 0.00045717 83974 2024-05-08 08:27:21,262 INFO [main.py:798]
{rank 0/128} MD step = 88300 step time: 00:00:00.307769 Performance: 29.834 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 08:27:37,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 17660 89.577 -6055.2 9817.7 -15873 -15873 0.00036193 0.00036193 0.0004286 84109 2024-05-08 08:28:15,230 INFO [main.py:798]
{rank 0/128} MD step = 88400 step time: 00:00:00.271397 Performance: 29.837 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 08:28:26,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 17680 89.663 -6068.3 9827.1 -15895 -15895 0.00019049 0.00041907 0.0003905 84214 2024-05-08 08:29:10,692 INFO [main.py:798]
{rank 0/128} MD step = 88500 step time: 00:00:00.347746 Performance: 29.838 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 08:29:21,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 90.477 -5948.9 9916.3 -15865 -15865 0.00028573 0.00020954 0.00038097 84268 2024-05-08 08:30:03,899 INFO [main.py:798]
{rank 0/128} MD step = 88600 step time: 00:00:00.346707 Performance: 29.841 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 08:30:12,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 17720 91.034 -5946.3 9977.4 -15924 -15924 0.00022858 0.00036193 0.00055241 84335 2024-05-08 08:30:48,168 INFO [main.py:798]
{rank 0/128} MD step = 88700 step time: 00:00:00.362526 Performance: 29.849 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 08:31:00,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 17740 89.277 -6241.1 9784.9 -16026 -16026 0.00013334 0.00028573 0.00051431 84430 2024-05-08 08:31:35,589 INFO [main.py:798]
{rank 0/128} MD step = 88800 step time: 00:00:00.320579 Performance: 29.855 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 08:31:48,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 17760 90.78 -6036.6 9949.6 -15986 -15986 0.00019049 0.00023335 0.00028573 84515 2024-05-08 08:32:21,368 INFO [main.py:798]
{rank 0/128} MD step = 88900 step time: 00:00:00.359467 Performance: 29.862 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 08:32:41,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 89.243 -6122.2 9781.1 -15903 -15903 0.00015239 0.00022858 0.00038335 84608 2024-05-08 08:33:19,196 INFO [main.py:798]
{rank 0/128} MD step = 89000 step time: 00:00:00.386985 Performance: 29.862 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 08:33:35,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 89.775 -6133 9839.5 -15972 -15972 0.00018096 0.00026668 0.0004286 84697 2024-05-08 08:34:08,025 INFO [main.py:798]
{rank 0/128} MD step = 89100 step time: 00:00:00.413181 Performance: 29.867 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 08:34:19,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 90.975 -6097.2 9971 -16068 -16068 0.00027621 0.00026668 0.00051431 84797 2024-05-08 08:34:54,777 INFO [main.py:798]
{rank 0/128} MD step = 89200 step time: 00:00:00.366951 Performance: 29.874 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 08:35:09,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 90.535 -5930.7 9922.8 -15854 -15854 0.00030954 0.00049527 0.0005667 84912 2024-05-08 08:35:45,096 INFO [main.py:798]
{rank 0/128} MD step = 89300 step time: 00:00:00.360144 Performance: 29.878 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 08:35:57,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 17860 90.082 -6022.1 9873.1 -15895 -15895 0.00026668 0.00045717 0.00050479 85003 2024-05-08 08:36:33,380 INFO [main.py:798]
{rank 0/128} MD step = 89400 step time: 00:00:00.382627 Performance: 29.884 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 08:36:49,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 17880 89.907 -5907.3 9853.9 -15761 -15761 0.00037145 0.00047622 0.00040002 85072 2024-05-08 08:37:22,042 INFO [main.py:798]
{rank 0/128} MD step = 89500 step time: 00:00:00.417457 Performance: 29.889 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 08:37:35,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 90.388 -6084.1 9906.6 -15991 -15991 0.00030478 0.00032383 0.00040002 85145 2024-05-08 08:38:09,974 INFO [main.py:798]
{rank 0/128} MD step = 89600 step time: 00:00:00.344531 Performance: 29.895 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 08:38:36,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 17920 89.169 -6184.7 9773 -15958 -15958 0.00043812 0.00040002 0.0003905 85216 2024-05-08 08:39:06,532 INFO [main.py:798]
{rank 0/128} MD step = 89700 step time: 00:00:00.317012 Performance: 29.895 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 08:39:17,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 17940 88.84 -6397.1 9737 -16134 -16134 0.00020954 0.00038097 0.00030478 85281 2024-05-08 08:39:54,352 INFO [main.py:798]
{rank 0/128} MD step = 89800 step time: 00:00:00.260274 Performance: 29.901 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 08:40:06,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 90.316 -6095.5 9898.8 -15994 -15994 0.00022858 0.00028573 0.00036193 85370 2024-05-08 08:40:45,465 INFO [main.py:798]
{rank 0/128} MD step = 89900 step time: 00:00:00.277471 Performance: 29.905 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 08:41:04,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 17980 88.657 -6149.9 9717 -15867 -15867 0.00019049 0.00041907 0.00055241 85454 2024-05-08 08:41:43,156 INFO [main.py:798]
{rank 0/128} MD step = 90000 step time: 00:00:00.297765 Performance: 29.905 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 08:41:57,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 89.526 -6216.2 9812.2 -16028 -16028 0.00023335 0.00030478 0.00036193 85541 2024-05-08 08:42:34,936 INFO [main.py:798]
{rank 0/128} MD step = 90100 step time: 00:00:00.345943 Performance: 29.908 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 08:42:47,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 89.814 -6071.1 9843.8 -15915 -15915 0.00032383 0.00013334 0.00024763 85656 2024-05-08 08:43:25,636 INFO [main.py:798]
{rank 0/128} MD step = 90200 step time: 00:00:00.380868 Performance: 29.912 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 08:43:38,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 18040 90.333 -6140 9900.6 -16041 -16041 3.8097e-05 0.00026668 0.00032383 85706 2024-05-08 08:44:12,843 INFO [main.py:798]
{rank 0/128} MD step = 90300 step time: 00:00:00.352535 Performance: 29.918 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 08:44:21,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 18060 91.176 -6148.3 9993 -16141 -16141 0.0004905 0.00024763 0.00026668 85800 2024-05-08 08:45:00,665 INFO [main.py:798]
{rank 0/128} MD step = 90400 step time: 00:00:00.402365 Performance: 29.924 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 08:45:21,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 18080 89.796 -6199.3 9841.8 -16041 -16041 0.00020954 0.00019049 0.0003524 85891 2024-05-08 08:46:00,338 INFO [main.py:798]
{rank 0/128} MD step = 90500 step time: 00:00:00.370971 Performance: 29.923 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 08:46:09,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 90.002 -6149.5 9864.3 -16014 -16014 0.00019049 0.00036193 0.00030002 85986 2024-05-08 08:46:49,067 INFO [main.py:798]
{rank 0/128} MD step = 90600 step time: 00:00:00.371130 Performance: 29.928 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 08:47:04,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 18120 89.673 -6254.9 9828.3 -16083 -16083 0.00030478 0.00030478 0.00053336 86091 2024-05-08 08:47:43,122 INFO [main.py:798]
{rank 0/128} MD step = 90700 step time: 00:00:00.337566 Performance: 29.930 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 08:47:54,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 18140 89.873 -6257.6 9850.2 -16108 -16108 0.00034288 0.00038097 0.00053336 86154 2024-05-08 08:48:30,238 INFO [main.py:798]
{rank 0/128} MD step = 90800 step time: 00:00:00.332973 Performance: 29.936 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 08:48:42,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 18160 91.228 -6084.9 9998.7 -16084 -16084 0.00030478 0.00034288 0.00045717 86252 2024-05-08 08:49:19,300 INFO [main.py:798]
{rank 0/128} MD step = 90900 step time: 00:00:00.383673 Performance: 29.941 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 08:49:32,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 18180 89.791 -6231.3 9841.2 -16073 -16073 0.00036193 0.00034288 0.00055241 86344 2024-05-08 08:50:10,042 INFO [main.py:798]
{rank 0/128} MD step = 91000 step time: 00:00:00.342367 Performance: 29.945 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:50:31,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 89.527 -6198.7 9812.3 -16011 -16011 0.00022858 0.00024763 0.00040002 86420 2024-05-08 08:51:10,032 INFO [main.py:798]
{rank 0/128} MD step = 91100 step time: 00:00:00.369171 Performance: 29.944 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:51:20,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 18220 90.554 -6383.4 9924.8 -16308 -16308 0.00040002 0.00030478 0.00049527 86481 2024-05-08 08:52:02,193 INFO [main.py:798]
{rank 0/128} MD step = 91200 step time: 00:00:00.400709 Performance: 29.947 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:52:25,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 18240 89.892 -6269.9 9852.3 -16122 -16122 0.00049527 0.00041907 0.00054289 86576 2024-05-08 08:53:01,409 INFO [main.py:798]
{rank 0/128} MD step = 91300 step time: 00:00:00.343793 Performance: 29.946 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:53:16,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 18260 90.429 -6331.7 9911.1 -16243 -16243 0.00015239 0.00040002 0.00044764 86650 2024-05-08 08:53:55,258 INFO [main.py:798]
{rank 0/128} MD step = 91400 step time: 00:00:00.382372 Performance: 29.948 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:54:08,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 18280 88.044 -6806 9649.7 -16456 -16456 0.00030478 0.00032383 0.00034288 86734 2024-05-08 08:54:47,728 INFO [main.py:798]
{rank 0/128} MD step = 91500 step time: 00:00:00.370851 Performance: 29.951 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:55:04,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 89.268 -6435.2 9783.9 -16219 -16219 0.00041907 0.00034288 0.00040002 86832 2024-05-08 08:55:42,490 INFO [main.py:798]
{rank 0/128} MD step = 91600 step time: 00:00:00.408076 Performance: 29.953 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:55:53,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 18320 88.744 -6584.1 9726.4 -16311 -16311 0.00019049 0.00026668 0.00045717 86900 2024-05-08 08:56:32,178 INFO [main.py:798]
{rank 0/128} MD step = 91700 step time: 00:00:00.408978 Performance: 29.958 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 08:57:01,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 18340 88.382 -6614.3 9686.8 -16301 -16301 0.00020954 0.00036193 0.00030478 86991 2024-05-08 08:57:41,347 INFO [main.py:798]
{rank 0/128} MD step = 91800 step time: 00:00:00.397899 Performance: 29.951 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:57:57,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 18360 89.26 -6373.2 9783 -16156 -16156 0.00045717 0.00028573 0.00052384 87087 2024-05-08 08:58:34,890 INFO [main.py:798]
{rank 0/128} MD step = 91900 step time: 00:00:00.371393 Performance: 29.953 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 08:58:47,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 89.946 -6543.2 9858.2 -16401 -16401 0.00036193 0.00034288 0.00049527 87192 2024-05-08 08:59:27,729 INFO [main.py:798]
{rank 0/128} MD step = 92000 step time: 00:00:00.355721 Performance: 29.956 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 08:59:42,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 90.025 -6379.2 9866.9 -16246 -16246 0.00032383 0.00020954 0.00041907 87278 2024-05-08 09:00:19,853 INFO [main.py:798]
{rank 0/128} MD step = 92100 step time: 00:00:00.304600 Performance: 29.959 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 09:00:34,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 18420 89.373 -6648.1 9795.4 -16443 -16443 0.00040002 0.00041907 0.00032383 87358 2024-05-08 09:01:12,665 INFO [main.py:798]
{rank 0/128} MD step = 92200 step time: 00:00:00.321192 Performance: 29.962 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 09:01:25,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 18440 90.456 -6369.9 9914.1 -16284 -16284 0.00028573 0.00039526 0.00022858 87438 2024-05-08 09:02:03,365 INFO [main.py:798]
{rank 0/128} MD step = 92300 step time: 00:00:00.349961 Performance: 29.966 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 09:02:14,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 18460 90.415 -6393.1 9909.6 -16303 -16303 0.00023811 0.00034288 0.00041907 87514 2024-05-08 09:02:51,473 INFO [main.py:798]
{rank 0/128} MD step = 92400 step time: 00:00:00.331328 Performance: 29.971 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 09:03:29,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 18480 89.91 -6617.5 9854.3 -16472 -16472 0.00029049 0.00047622 0.00040002 87636 2024-05-08 09:04:10,238 INFO [main.py:798]
{rank 0/128} MD step = 92500 step time: 00:00:00.295888 Performance: 29.960 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 09:04:21,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 91.506 -6478.4 10029 -16508 -16508 0.00055241 0.00030478 0.00030478 87728 2024-05-08 09:05:01,779 INFO [main.py:798]
{rank 0/128} MD step = 92600 step time: 00:00:00.373756 Performance: 29.963 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 09:05:14,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 18520 89.144 -6599 9770.3 -16369 -16369 0.00037145 0.00040002 0.00051431 87836 2024-05-08 09:05:46,500 INFO [main.py:798]
{rank 0/128} MD step = 92700 step time: 00:00:00.342621 Performance: 29.970 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 09:05:57,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 89.465 -6591.5 9805.4 -16397 -16397 0.00040002 0.00041907 0.00038097 87944 2024-05-08 09:06:35,329 INFO [main.py:798]
{rank 0/128} MD step = 92800 step time: 00:00:00.335696 Performance: 29.975 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 09:06:47,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 18560 90.553 -6713.4 9924.7 -16638 -16638 0.00045717 0.00030478 0.00034288 88019 2024-05-08 09:07:25,059 INFO [main.py:798]
{rank 0/128} MD step = 92900 step time: 00:00:00.344216 Performance: 29.980 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 09:07:42,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 18580 91.187 -6706.5 9994.2 -16701 -16701 0.00043812 0.00019049 0.00060956 88105 2024-05-08 09:08:19,674 INFO [main.py:798]
{rank 0/128} MD step = 93000 step time: 00:00:00.337799 Performance: 29.981 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 09:08:32,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 90.162 -6641.3 9881.8 -16523 -16523 0.00045717 0.00015239 0.00022858 88211 2024-05-08 09:09:08,695 INFO [main.py:798]
{rank 0/128} MD step = 93100 step time: 00:00:00.310759 Performance: 29.986 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 09:09:24,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 18620 88.734 -6821.7 9725.3 -16547 -16547 0.00012382 0.00046669 0.00045717 88289 2024-05-08 09:10:04,478 INFO [main.py:798]
{rank 0/128} MD step = 93200 step time: 00:00:00.400489 Performance: 29.987 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 09:10:15,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 18640 91.493 -6540.8 10028 -16569 -16569 0.00019049 0.00022858 0.00032383 88378 2024-05-08 09:10:54,419 INFO [main.py:798]
{rank 0/128} MD step = 93300 step time: 00:00:00.411732 Performance: 29.991 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 09:11:04,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 18660 89.94 -6681.5 9857.6 -16539 -16539 0.00044764 0.00030478 0.00049527 88481 2024-05-08 09:11:42,153 INFO [main.py:798]
{rank 0/128} MD step = 93400 step time: 00:00:00.452913 Performance: 29.997 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 09:11:50,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 18680 91.009 -6598.7 9974.7 -16573 -16573 0.00030478 0.00045717 0.00045717 88587 2024-05-08 09:12:32,337 INFO [main.py:798]
{rank 0/128} MD step = 93500 step time: 00:00:00.415439 Performance: 30.001 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 09:12:43,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 91.655 -6496.1 10046 -16542 -16542 0.00043812 0.00034288 0.00041907 88668 2024-05-08 09:13:19,841 INFO [main.py:798]
{rank 0/128} MD step = 93600 step time: 00:00:00.433338 Performance: 30.007 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 09:13:32,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 18720 90.948 -6685.7 9968 -16654 -16654 0.00029525 0.00026668 0.00032383 88753 2024-05-08 09:14:06,652 INFO [main.py:798]
{rank 0/128} MD step = 93700 step time: 00:00:00.448491 Performance: 30.013 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 09:14:19,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 18740 91 -6641.9 9973.7 -16616 -16616 0.00019049 0.00022858 0.00040002 88835 2024-05-08 09:14:53,223 INFO [main.py:798]
{rank 0/128} MD step = 93800 step time: 00:00:00.367767 Performance: 30.019 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 09:15:11,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 18760 88.649 -7000.5 9716 -16716 -16716 0.00040002 0.00040002 0.00047622 88901 2024-05-08 09:15:48,428 INFO [main.py:798]
{rank 0/128} MD step = 93900 step time: 00:00:00.380322 Performance: 30.020 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 09:16:00,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 90.359 -6842.1 9903.4 -16746 -16746 0.00046669 0.00026668 0.00026668 88991 2024-05-08 09:16:36,978 INFO [main.py:798]
{rank 0/128} MD step = 94000 step time: 00:00:00.367538 Performance: 30.025 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 09:16:48,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 89.648 -6749.9 9825.6 -16575 -16575 0.00019049 0.00017144 0.00026668 89109 2024-05-08 09:17:22,308 INFO [main.py:798]
{rank 0/128} MD step = 94100 step time: 00:00:00.383380 Performance: 30.032 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 09:17:32,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 88.944 -6994.4 9748.4 -16743 -16743 0.00043812 0.00026668 0.00045717 89167 2024-05-08 09:18:08,189 INFO [main.py:798]
{rank 0/128} MD step = 94200 step time: 00:00:00.326920 Performance: 30.038 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 09:18:23,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 18840 89.855 -6757.5 9848.2 -16606 -16606 0.00029525 0.00036193 0.00015239 89262 2024-05-08 09:18:59,479 INFO [main.py:798]
{rank 0/128} MD step = 94300 step time: 00:00:00.379417 Performance: 30.042 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 09:19:12,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 18860 89.281 -6773.3 9785.3 -16559 -16559 0.00019049 0.00041907 0.00034288 89347 2024-05-08 09:19:49,432 INFO [main.py:798]
{rank 0/128} MD step = 94400 step time: 00:00:00.357650 Performance: 30.046 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 09:19:59,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 18880 90.041 -6949.9 9868.6 -16819 -16819 0.00028573 0.00032383 0.00027621 89445 2024-05-08 09:20:37,571 INFO [main.py:798]
{rank 0/128} MD step = 94500 step time: 00:00:00.300723 Performance: 30.051 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 09:21:02,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 89.852 -6986.7 9847.9 -16835 -16835 0.00032383 0.00022858 0.00038097 89524 2024-05-08 09:21:41,699 INFO [main.py:798]
{rank 0/128} MD step = 94600 step time: 00:00:00.408425 Performance: 30.048 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 09:22:00,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 18920 89.338 -7130.1 9791.6 -16922 -16922 0.00038097 0.00018096 0.00041907 89580 2024-05-08 09:22:38,152 INFO [main.py:798]
{rank 0/128} MD step = 94700 step time: 00:00:00.320944 Performance: 30.048 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 09:22:49,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 18940 90.237 -7071.6 9890.1 -16962 -16962 0.00022858 0.00024763 0.00036193 89682 2024-05-08 09:23:26,215 INFO [main.py:798]
{rank 0/128} MD step = 94800 step time: 00:00:00.353468 Performance: 30.053 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 09:23:37,493 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 90.637 -6813.4 9933.9 -16747 -16747 0.00038097 0.00022858 0.00051431 89801 2024-05-08 09:24:11,501 INFO [main.py:798]
{rank 0/128} MD step = 94900 step time: 00:00:00.356402 Performance: 30.060 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 09:24:22,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 18980 89.429 -7178.4 9801.5 -16980 -16980 0.00043812 0.00026668 0.00030478 89892 2024-05-08 09:25:01,386 INFO [main.py:798]
{rank 0/128} MD step = 95000 step time: 00:00:00.345006 Performance: 30.064 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 09:25:12,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 91.194 -6918 9994.9 -16913 -16913 0.00028573 0.00036193 0.00041907 89989 2024-05-08 09:25:50,419 INFO [main.py:798]
{rank 0/128} MD step = 95100 step time: 00:00:00.387034 Performance: 30.069 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 09:26:04,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 19020 89.359 -7213.5 9793.8 -17007 -17007 0.00032383 0.00034288 0.00044764 90077 2024-05-08 09:26:42,583 INFO [main.py:798]
{rank 0/128} MD step = 95200 step time: 00:00:00.408579 Performance: 30.072 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 09:26:54,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 90.87 -7083.5 9959.5 -17043 -17043 0.0003143 0.00030478 0.00051431 90178 2024-05-08 09:27:30,525 INFO [main.py:798]
{rank 0/128} MD step = 95300 step time: 00:00:00.450491 Performance: 30.077 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 09:27:47,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 19060 89.616 -7253.1 9822 -17075 -17075 0.00045717 0.00033335 0.00020954 90272 2024-05-08 09:28:21,737 INFO [main.py:798]
{rank 0/128} MD step = 95400 step time: 00:00:00.292275 Performance: 30.080 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 09:28:34,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 19080 90.552 -7216.7 9924.6 -17141 -17141 0.00043336 0.00030478 0.00046669 90379 2024-05-08 09:29:12,124 INFO [main.py:798]
{rank 0/128} MD step = 95500 step time: 00:00:00.331569 Performance: 30.084 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 09:29:39,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 88.442 -7435.4 9693.3 -17129 -17129 0.00014287 0.00015239 0.00041907 90466 2024-05-08 09:30:16,265 INFO [main.py:798]
{rank 0/128} MD step = 95600 step time: 00:00:00.404299 Performance: 30.081 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 09:30:33,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 19120 90.933 -6941.5 9966.3 -16908 -16908 0.00038097 0.00025716 0.00038097 90615 2024-05-08 09:31:06,467 INFO [main.py:798]
{rank 0/128} MD step = 95700 step time: 00:00:00.450432 Performance: 30.085 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 09:31:20,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 19140 89.652 -7225.9 9826 -17052 -17052 0.00051431 0.00038097 0.00036193 90678 2024-05-08 09:32:00,745 INFO [main.py:798]
{rank 0/128} MD step = 95800 step time: 00:00:00.374246 Performance: 30.086 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 09:32:16,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 19160 90.448 -7073.8 9913.2 -16987 -16987 0.00045717 0.0003524 0.00026668 90773 2024-05-08 09:32:53,864 INFO [main.py:798]
{rank 0/128} MD step = 95900 step time: 00:00:00.337409 Performance: 30.089 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 09:33:07,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 19180 91.078 -7055.4 9982.2 -17038 -17038 0.00038097 0.00017144 0.00049527 90863 2024-05-08 09:33:44,415 INFO [main.py:798]
{rank 0/128} MD step = 96000 step time: 00:00:00.408338 Performance: 30.092 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 09:33:57,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 91.088 -7126.3 9983.4 -17110 -17110 0.00040002 0.00019049 0.00041907 90943 2024-05-08 09:34:33,791 INFO [main.py:798]
{rank 0/128} MD step = 96100 step time: 00:00:00.351552 Performance: 30.097 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 09:34:47,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 19220 88.526 -7276.4 9702.6 -16979 -16979 0.00051431 0.00040002 0.00030478 91077 2024-05-08 09:35:25,211 INFO [main.py:798]
{rank 0/128} MD step = 96200 step time: 00:00:00.359477 Performance: 30.100 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 09:35:37,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 90.734 -7141.4 9944.6 -17086 -17086 0.00036193 0.00040002 0.00044764 91124 2024-05-08 09:36:15,776 INFO [main.py:798]
{rank 0/128} MD step = 96300 step time: 00:00:00.342906 Performance: 30.104 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 09:36:24,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 19260 89.941 -7266 9857.7 -17124 -17124 0.00022858 0.0003524 0.00046907 91226 2024-05-08 09:37:03,519 INFO [main.py:798]
{rank 0/128} MD step = 96400 step time: 00:00:00.369424 Performance: 30.109 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 09:37:16,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 19280 90.216 -7308.5 9887.8 -17196 -17196 0.00034288 0.00036193 0.00062861 91319 2024-05-08 09:37:54,697 INFO [main.py:798]
{rank 0/128} MD step = 96500 step time: 00:00:00.373871 Performance: 30.112 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 09:38:05,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 89.917 -7262.7 9855 -17118 -17118 0.00043812 0.0003143 0.00049527 91412 2024-05-08 09:38:43,145 INFO [main.py:798]
{rank 0/128} MD step = 96600 step time: 00:00:00.421651 Performance: 30.117 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 09:38:55,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 19320 91.09 -7209.6 9983.6 -17193 -17193 0.0004286 0.00030478 0.00036193 91492 2024-05-08 09:39:34,051 INFO [main.py:798]
{rank 0/128} MD step = 96700 step time: 00:00:00.413435 Performance: 30.121 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 09:39:48,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 19340 88.84 -7494.9 9737 -17232 -17232 0.00045717 0.00045717 0.0003524 91605 2024-05-08 09:40:22,926 INFO [main.py:798]
{rank 0/128} MD step = 96800 step time: 00:00:00.346626 Performance: 30.125 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 09:40:36,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 89.489 -7422 9808.1 -17230 -17230 0.00026668 0.00038097 0.00049527 91734 2024-05-08 09:41:14,507 INFO [main.py:798]
{rank 0/128} MD step = 96900 step time: 00:00:00.442331 Performance: 30.129 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 09:41:26,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 19380 90.766 -7280.5 9948.1 -17229 -17229 0.00020954 0.00053336 0.00041907 91842 2024-05-08 09:42:14,602 INFO [main.py:798]
{rank 0/128} MD step = 97000 step time: 00:00:00.408457 Performance: 30.127 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 09:42:26,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 90.936 -7304.4 9966.7 -17271 -17271 0.00036669 0.00041907 0.00047622 91930 2024-05-08 09:43:02,832 INFO [main.py:798]
{rank 0/128} MD step = 97100 step time: 00:00:00.345714 Performance: 30.132 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 09:43:13,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 90.189 -7359.7 9884.8 -17244 -17244 0.00028573 0.00011429 0.00041907 92013 2024-05-08 09:43:51,582 INFO [main.py:798]
{rank 0/128} MD step = 97200 step time: 00:00:00.339475 Performance: 30.137 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 09:44:12,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 19440 88.893 -7439.4 9742.7 -17182 -17182 0.00019049 0.00023811 0.00051431 92146 2024-05-08 09:44:51,865 INFO [main.py:798]
{rank 0/128} MD step = 97300 step time: 00:00:00.392944 Performance: 30.135 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 09:45:03,053 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 19460 88.704 -7634.3 9722.1 -17356 -17356 0.00023335 0.00025716 0.00045717 92209 2024-05-08 09:45:43,287 INFO [main.py:798]
{rank 0/128} MD step = 97400 step time: 00:00:00.418828 Performance: 30.138 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 09:45:54,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 19480 89.521 -7491.4 9811.6 -17303 -17303 0.00040002 0.00026668 0.00046669 92322 2024-05-08 09:46:32,200 INFO [main.py:798]
{rank 0/128} MD step = 97500 step time: 00:00:00.386249 Performance: 30.143 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 09:46:44,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 89.003 -7443 9754.8 -17198 -17198 0.00045717 0.00034288 0.0004286 92473 2024-05-08 09:47:20,194 INFO [main.py:798]
{rank 0/128} MD step = 97600 step time: 00:00:00.380415 Performance: 30.148 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 09:47:32,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 19520 89.292 -7368.3 9786.6 -17155 -17155 0.00026668 0.00024763 0.00046669 92537 2024-05-08 09:48:07,381 INFO [main.py:798]
{rank 0/128} MD step = 97700 step time: 00:00:00.361753 Performance: 30.153 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 09:48:15,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 90.844 -7158.3 9956.6 -17115 -17115 0.00023811 0.00028573 0.00036193 92639 2024-05-08 09:48:53,264 INFO [main.py:798]
{rank 0/128} MD step = 97800 step time: 00:00:00.420221 Performance: 30.159 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 09:49:05,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 19560 88.502 -7446.9 9699.9 -17147 -17147 0.00038097 0.00026668 0.00021906 92725 2024-05-08 09:49:40,880 INFO [main.py:798]
{rank 0/128} MD step = 97900 step time: 00:00:00.396560 Performance: 30.165 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 09:49:53,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 19580 91.233 -7096.2 9999.3 -17095 -17095 0.00019049 0.00027621 0.00032383 92841 2024-05-08 09:50:29,103 INFO [main.py:798]
{rank 0/128} MD step = 98000 step time: 00:00:00.346373 Performance: 30.170 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 09:50:44,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 90.212 -7277.6 9887.3 -17165 -17165 0.0004286 0.00030478 0.00038097 92898 2024-05-08 09:51:24,793 INFO [main.py:798]
{rank 0/128} MD step = 98100 step time: 00:00:00.323482 Performance: 30.170 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 09:51:38,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 19620 90.206 -7136.1 9886.7 -17023 -17023 0.00040002 0.00034288 0.00047622 92977 2024-05-08 09:52:22,417 INFO [main.py:798]
{rank 0/128} MD step = 98200 step time: 00:00:00.304133 Performance: 30.170 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 09:52:33,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 19640 90.541 -7446 9923.4 -17369 -17369 0.00043812 9.5243e-05 0.00040002 93093 2024-05-08 09:53:16,803 INFO [main.py:798]
{rank 0/128} MD step = 98300 step time: 00:00:00.339105 Performance: 30.172 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 09:53:27,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 90.312 -7534.7 9898.3 -17433 -17433 0.00040002 0.00030478 0.00051431 93185 2024-05-08 09:54:05,549 INFO [main.py:798]
{rank 0/128} MD step = 98400 step time: 00:00:00.398951 Performance: 30.176 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 09:54:16,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 19680 90.877 -7417.3 9960.2 -17378 -17378 0.00026668 0.00032383 0.00049527 93283 2024-05-08 09:54:53,050 INFO [main.py:798]
{rank 0/128} MD step = 98500 step time: 00:00:00.389360 Performance: 30.182 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 09:55:03,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 92.096 -7296.7 10094 -17391 -17391 0.00010477 0.00026668 0.00041907 93442 2024-05-08 09:55:42,435 INFO [main.py:798]
{rank 0/128} MD step = 98600 step time: 00:00:00.370667 Performance: 30.186 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 09:55:53,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 19720 90.587 -7521.2 9928.4 -17450 -17450 0.00028573 0.00038097 0.00051431 93516 2024-05-08 09:56:29,650 INFO [main.py:798]
{rank 0/128} MD step = 98700 step time: 00:00:00.371802 Performance: 30.191 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 09:56:41,504 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 19740 89.646 -7464.5 9825.3 -17290 -17290 0.00026668 0.00019049 0.00036193 93630 2024-05-08 09:57:17,601 INFO [main.py:798]
{rank 0/128} MD step = 98800 step time: 00:00:00.358335 Performance: 30.196 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 09:57:30,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 19760 90.828 -7403.8 9954.8 -17359 -17359 0.00030478 0.00026668 0.00045717 93762 2024-05-08 09:58:07,216 INFO [main.py:798]
{rank 0/128} MD step = 98900 step time: 00:00:00.359862 Performance: 30.200 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 09:58:20,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 90.377 -7538.7 9905.4 -17444 -17444 0.00028573 0.00026668 0.00038097 93836 2024-05-08 09:58:57,687 INFO [main.py:798]
{rank 0/128} MD step = 99000 step time: 00:00:00.388517 Performance: 30.204 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 09:59:09,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 90.212 -7392.3 9887.3 -17280 -17280 0.00039526 0.00034288 0.00040002 93936 2024-05-08 09:59:44,580 INFO [main.py:798]
{rank 0/128} MD step = 99100 step time: 00:00:00.407089 Performance: 30.209 ns/day 0.794 hours/ns 1.748 steps/s 2024-05-08 09:59:59,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 90.064 -7210.6 9871.1 -17082 -17082 0.00026668 0.00021906 0.00033335 94066 2024-05-08 10:00:33,738 INFO [main.py:798]
{rank 0/128} MD step = 99200 step time: 00:00:00.435666 Performance: 30.213 ns/day 0.794 hours/ns 1.748 steps/s 2024-05-08 10:00:45,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 19840 89.875 -7350.3 9850.4 -17201 -17201 0.00038097 0.00030478 0.00049527 94155 2024-05-08 10:01:20,712 INFO [main.py:798]
{rank 0/128} MD step = 99300 step time: 00:00:00.316150 Performance: 30.219 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 10:01:31,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 19860 89.263 -7582.4 9783.3 -17366 -17366 0.00023811 0.00011429 0.00028573 94246 2024-05-08 10:02:16,428 INFO [main.py:798]
{rank 0/128} MD step = 99400 step time: 00:00:00.263026 Performance: 30.220 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 10:02:28,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 19880 89.65 -7545.1 9825.8 -17371 -17371 0.00038097 0.00030478 0.00037145 94372 2024-05-08 10:03:12,677 INFO [main.py:798]
{rank 0/128} MD step = 99500 step time: 00:00:00.325218 Performance: 30.220 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 10:03:24,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 89.941 -7564.9 9857.6 -17423 -17423 0.00038097 0.00028573 0.00030478 94496 2024-05-08 10:04:04,036 INFO [main.py:798]
{rank 0/128} MD step = 99600 step time: 00:00:00.395970 Performance: 30.223 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 10:04:21,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 19920 88.107 -7603.3 9656.6 -17260 -17260 0.00029525 0.00020001 0.00024763 94569 2024-05-08 10:04:59,745 INFO [main.py:798]
{rank 0/128} MD step = 99700 step time: 00:00:00.352240 Performance: 30.224 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 10:05:11,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 89.649 -7539.6 9825.6 -17365 -17365 0.00022858 0.0003143 0.00049527 94667 2024-05-08 10:05:45,475 INFO [main.py:798]
{rank 0/128} MD step = 99800 step time: 00:00:00.350391 Performance: 30.230 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 10:05:57,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 19960 90.769 -7439.6 9948.4 -17388 -17388 0.00029525 0.00041907 0.00032383 94783 2024-05-08 10:06:33,437 INFO [main.py:798]
{rank 0/128} MD step = 99900 step time: 00:00:00.300724 Performance: 30.235 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 10:06:52,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 19980 89.603 -7535.8 9820.6 -17356 -17356 0.00040002 0.00038097 0.00053336 94888 2024-05-08 10:07:30,063 INFO [main.py:798]
{rank 0/128} MD step = 100000 step time: 00:00:00.358444 Performance: 30.235 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 10:07:42,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 89.381 -7425.8 9796.3 -17222 -17222 0.00054289 0.00025716 0.00037145 94995 2024-05-08 10:08:19,521 INFO [main.py:798]
{rank 0/128} MD step = 100100 step time: 00:00:00.298775 Performance: 30.239 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 10:08:34,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100100 20020 89.772 -7547.3 9839.1 -17386 -17386 0.00023335 0.00036669 0.00049527 95071 2024-05-08 10:09:14,341 INFO [main.py:798]
{rank 0/128} MD step = 100200 step time: 00:00:00.365521 Performance: 30.241 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 10:09:26,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100200 20040 89.328 -7433.5 9790.5 -17224 -17224 0.00024763 0.00027621 0.00026668 95212 2024-05-08 10:10:05,059 INFO [main.py:798]
{rank 0/128} MD step = 100300 step time: 00:00:00.366609 Performance: 30.244 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 10:10:19,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 88.464 -7630.6 9695.7 -17326 -17326 0.00040002 0.00022858 0.0003524 95345 2024-05-08 10:10:59,607 INFO [main.py:798]
{rank 0/128} MD step = 100400 step time: 00:00:00.381737 Performance: 30.245 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 10:11:11,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100400 20080 88.838 -7514.2 9736.7 -17251 -17251 0.00041907 0.00030478 0.00041907 95476 2024-05-08 10:11:50,949 INFO [main.py:798]
{rank 0/128} MD step = 100500 step time: 00:00:00.362013 Performance: 30.248 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-08 10:12:04,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 89.325 -7626 9790.2 -17416 -17416 0.00032383 0.00030478 0.00043812 95568 2024-05-08 10:12:52,488 INFO [main.py:798]
{rank 0/128} MD step = 100600 step time: 00:00:00.351087 Performance: 30.246 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-08 10:13:03,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100600 20120 89.808 -7552.5 9843.1 -17396 -17396 0.00045717 0.00028573 0.00058099 95685 2024-05-08 10:13:46,124 INFO [main.py:798]
{rank 0/128} MD step = 100700 step time: 00:00:00.432908 Performance: 30.248 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-08 10:14:07,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100700 20140 89.721 -7612.8 9833.5 -17446 -17446 0.00030478 0.00030478 0.00047622 95788 2024-05-08 10:14:50,426 INFO [main.py:798]
{rank 0/128} MD step = 100800 step time: 00:00:00.350137 Performance: 30.244 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 10:15:02,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100800 20160 89.122 -7480.8 9767.8 -17249 -17249 0.00011429 0.00030478 0.0003905 95912 2024-05-08 10:15:41,646 INFO [main.py:798]
{rank 0/128} MD step = 100900 step time: 00:00:00.327855 Performance: 30.247 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-08 10:15:52,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100900 20180 88.487 -7678.2 9698.3 -17376 -17376 0.0003524 0.00026668 0.00045717 96003 2024-05-08 10:16:31,751 INFO [main.py:798]
{rank 0/128} MD step = 101000 step time: 00:00:00.297461 Performance: 30.251 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 10:16:44,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 88.159 -7589.3 9662.3 -17252 -17252 0.00034288 0.00015239 0.00049527 96095 2024-05-08 10:17:22,575 INFO [main.py:798]
{rank 0/128} MD step = 101100 step time: 00:00:00.313016 Performance: 30.254 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 10:17:33,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101100 20220 89.157 -7556.9 9771.7 -17329 -17329 0.00032383 0.00011429 0.00043812 96199 2024-05-08 10:18:13,230 INFO [main.py:798]
{rank 0/128} MD step = 101200 step time: 00:00:00.360052 Performance: 30.258 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 10:18:24,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101200 20240 90.609 -7480.8 9930.9 -17412 -17412 0.00025716 0.00013334 0.00041907 96280 2024-05-08 10:19:04,718 INFO [main.py:798]
{rank 0/128} MD step = 101300 step time: 00:00:00.368966 Performance: 30.261 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 10:19:19,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 89.152 -7568.4 9771.2 -17340 -17340 0.00051431 0.00026668 0.00026668 96417 2024-05-08 10:19:58,302 INFO [main.py:798]
{rank 0/128} MD step = 101400 step time: 00:00:00.334093 Performance: 30.262 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 10:20:10,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101400 20280 90.659 -7356.3 9936.3 -17293 -17293 0.00038097 0.00026668 0.00050955 96531 2024-05-08 10:20:48,722 INFO [main.py:798]
{rank 0/128} MD step = 101500 step time: 00:00:00.375514 Performance: 30.266 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 10:21:00,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 89.258 -7559.5 9782.8 -17342 -17342 0.00035716 0.0003905 0.00045717 96586 2024-05-08 10:21:45,719 INFO [main.py:798]
{rank 0/128} MD step = 101600 step time: 00:00:00.357728 Performance: 30.266 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 10:21:57,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101600 20320 90.547 -7386.7 9924.1 -17311 -17311 0.00034288 0.00030478 0.0003905 96694 2024-05-08 10:22:38,578 INFO [main.py:798]
{rank 0/128} MD step = 101700 step time: 00:00:00.384405 Performance: 30.268 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 10:22:47,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101700 20340 89.336 -7529.5 9791.4 -17321 -17321 0.00036193 0.00026668 0.00040955 96823 2024-05-08 10:23:28,608 INFO [main.py:798]
{rank 0/128} MD step = 101800 step time: 00:00:00.400937 Performance: 30.272 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 10:23:40,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101800 20360 89.67 -7440.4 9827.9 -17268 -17268 0.00028573 0.00020954 0.00036193 96921 2024-05-08 10:24:17,765 INFO [main.py:798]
{rank 0/128} MD step = 101900 step time: 00:00:00.387437 Performance: 30.276 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 10:24:29,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101900 20380 88.885 -7681.9 9741.9 -17424 -17424 0.00049527 0.00034288 0.00041907 97005 2024-05-08 10:25:06,954 INFO [main.py:798]
{rank 0/128} MD step = 102000 step time: 00:00:00.325086 Performance: 30.280 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 10:25:19,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 91.445 -7518.7 10022 -17541 -17541 0.00024763 0.00030478 0.00038097 97087 2024-05-08 10:25:58,876 INFO [main.py:798]
{rank 0/128} MD step = 102100 step time: 00:00:00.339072 Performance: 30.283 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 10:26:11,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102100 20420 89.998 -7596.4 9863.9 -17460 -17460 0.00027621 0.00038097 0.00047622 97210 2024-05-08 10:26:52,205 INFO [main.py:798]
{rank 0/128} MD step = 102200 step time: 00:00:00.366860 Performance: 30.285 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:27:09,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102200 20440 90.673 -7517.4 9937.9 -17455 -17455 0.00020954 0.00030478 0.00044764 97300 2024-05-08 10:27:49,023 INFO [main.py:798]
{rank 0/128} MD step = 102300 step time: 00:00:00.384097 Performance: 30.285 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:28:10,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102300 20460 88.769 -7762.3 9729.2 -17492 -17492 0.00041907 0.00032383 0.00036193 97410 2024-05-08 10:28:49,662 INFO [main.py:798]
{rank 0/128} MD step = 102400 step time: 00:00:00.310221 Performance: 30.283 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 10:29:07,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102400 20480 88.71 -7860.2 9722.7 -17583 -17583 0.00049527 0.00024763 0.00030478 97490 2024-05-08 10:29:41,096 INFO [main.py:798]
{rank 0/128} MD step = 102500 step time: 00:00:00.279850 Performance: 30.286 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:30:06,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102500 20500 89.443 -7710.8 9803 -17514 -17514 0.00026668 0.00022858 0.00041907 97636 2024-05-08 10:30:51,509 INFO [main.py:798]
{rank 0/128} MD step = 102600 step time: 00:00:00.376532 Performance: 30.279 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 10:31:04,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 90.03 -7685.3 9867.4 -17553 -17553 0.00015239 0.00020954 0.00043812 97751 2024-05-08 10:31:42,901 INFO [main.py:798]
{rank 0/128} MD step = 102700 step time: 00:00:00.366859 Performance: 30.282 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 10:31:54,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102700 20540 89.301 -7626.4 9787.5 -17414 -17414 0.00041907 0.00036193 0.00047622 97853 2024-05-08 10:32:34,493 INFO [main.py:798]
{rank 0/128} MD step = 102800 step time: 00:00:00.378584 Performance: 30.285 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:32:49,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102800 20560 90.189 -7489.1 9884.8 -17374 -17374 0.00036193 0.00049527 0.00030478 97954 2024-05-08 10:33:30,873 INFO [main.py:798]
{rank 0/128} MD step = 102900 step time: 00:00:00.404390 Performance: 30.285 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:33:44,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102900 20580 91.616 -7350.7 10041 -17392 -17392 0.00049527 0.00020001 0.00041907 98039 2024-05-08 10:34:23,514 INFO [main.py:798]
{rank 0/128} MD step = 103000 step time: 00:00:00.409494 Performance: 30.287 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:34:36,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103000 20600 91.214 -7444.3 9997.2 -17442 -17442 0.00026668 0.0003905 0.00034288 98132 2024-05-08 10:35:14,570 INFO [main.py:798]
{rank 0/128} MD step = 103100 step time: 00:00:00.399891 Performance: 30.290 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:35:27,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103100 20620 88.98 -7522.7 9752.4 -17275 -17275 0.00049527 0.00022858 0.00032383 98273 2024-05-08 10:36:05,448 INFO [main.py:798]
{rank 0/128} MD step = 103200 step time: 00:00:00.458908 Performance: 30.294 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:36:19,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103200 20640 89.851 -7464.3 9847.8 -17312 -17312 0.00028573 0.00032383 0.00028573 98331 2024-05-08 10:37:04,652 INFO [main.py:798]
{rank 0/128} MD step = 103300 step time: 00:00:00.439048 Performance: 30.292 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:37:19,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103300 20660 90.189 -7547.2 9884.9 -17432 -17432 0.00051431 0.00030478 0.00049527 98429 2024-05-08 10:37:59,973 INFO [main.py:798]
{rank 0/128} MD step = 103400 step time: 00:00:00.475403 Performance: 30.293 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:38:10,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103400 20680 89.84 -7395.3 9846.6 -17242 -17242 0.00045717 0.00026668 0.00030478 98528 2024-05-08 10:38:54,703 INFO [main.py:798]
{rank 0/128} MD step = 103500 step time: 00:00:00.387218 Performance: 30.295 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 10:40:51,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 89.976 -7452.5 9861.4 -17314 -17314 0.00023335 0.00018096 0.00045717 98642 2024-05-08 10:41:23,410 INFO [main.py:798]
{rank 0/128} MD step = 103600 step time: 00:00:00.296819 Performance: 30.248 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-08 10:42:33,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 90.686 -7423.8 9939.3 -17363 -17363 0.00026668 0.00024763 0.00045717 98719 2024-05-08 10:43:06,956 INFO [main.py:798]
{rank 0/128} MD step = 103700 step time: 00:00:00.366774 Performance: 30.224 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 10:45:01,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103700 20740 90.544 -7294 9923.7 -17218 -17218 0.00022858 0.00036193 0.00032383 98797 2024-05-08 10:45:34,796 INFO [main.py:798]
{rank 0/128} MD step = 103800 step time: 00:00:00.362538 Performance: 30.178 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 10:46:14,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103800 20760 90.757 -7259.1 9947.1 -17206 -17206 0.00037145 0.00015239 0.00027621 98896 2024-05-08 10:46:50,924 INFO [main.py:798]
{rank 0/128} MD step = 103900 step time: 00:00:00.309479 Performance: 30.168 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 10:47:19,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 89.883 -7241.4 9851.3 -17093 -17093 0.00018572 0.00024763 0.00034288 99035 2024-05-08 10:48:15,271 INFO [main.py:798]
{rank 0/128} MD step = 104000 step time: 00:00:00.334367 Performance: 30.155 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 10:48:30,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104000 20800 89.021 -7456.3 9756.8 -17213 -17213 0.00046669 0.00040002 0.00027621 99122 2024-05-08 10:49:03,643 INFO [main.py:798]
{rank 0/128} MD step = 104100 step time: 00:00:00.350145 Performance: 30.159 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 10:49:20,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 88.908 -7426 9744.4 -17170 -17170 0.00045717 5.7146e-05 0.00045717 99235 2024-05-08 10:49:52,974 INFO [main.py:798]
{rank 0/128} MD step = 104200 step time: 00:00:00.368305 Performance: 30.163 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 10:50:15,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104200 20840 90.116 -7223.1 9876.9 -17100 -17100 0.00026668 0.00030478 0.00034288 99343 2024-05-08 10:50:48,136 INFO [main.py:798]
{rank 0/128} MD step = 104300 step time: 00:00:00.376463 Performance: 30.164 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 10:51:36,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104300 20860 88.796 -7465.9 9732.2 -17198 -17198 0.0003143 0.00044764 0.00038574 99451 2024-05-08 10:52:09,767 INFO [main.py:798]
{rank 0/128} MD step = 104400 step time: 00:00:00.274609 Performance: 30.152 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 10:52:35,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 89.789 -7181 9841 -17022 -17022 0.00028573 0.00026668 0.00034288 99581 2024-05-08 10:53:07,507 INFO [main.py:798]
{rank 0/128} MD step = 104500 step time: 00:00:00.382360 Performance: 30.152 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 10:53:39,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 90.772 -7112 9948.8 -17061 -17061 0.00040955 0.00026668 0.00038097 99678 2024-05-08 10:54:19,686 INFO [main.py:798]
{rank 0/128} MD step = 104600 step time: 00:00:00.445598 Performance: 30.144 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 10:54:34,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104600 20920 89.511 -7138.4 9810.6 -16949 -16949 0.00026668 0.00027621 0.00041907 99780 2024-05-08 10:55:08,059 INFO [main.py:798]
{rank 0/128} MD step = 104700 step time: 00:00:00.368560 Performance: 30.149 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 10:55:37,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104700 20940 89.567 -7214.8 9816.7 -17031 -17031 0.00040002 0.0003524 0.00038097 99847 2024-05-08 10:56:12,784 INFO [main.py:798]
{rank 0/128} MD step = 104800 step time: 00:00:00.337813 Performance: 30.145 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 10:56:50,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104800 20960 89.952 -7009.9 9858.9 -16869 -16869 0.00049527 0.00034288 0.00040955 99945 2024-05-08 10:57:28,898 INFO [main.py:798]
{rank 0/128} MD step = 104900 step time: 00:00:00.361939 Performance: 30.136 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 10:57:53,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104900 20980 90.688 -6989.8 9939.5 -16929 -16929 0.00030478 0.00024763 0.00045717 1.0009e+05 2024-05-08 10:58:27,062 INFO [main.py:798]
{rank 0/128} MD step = 105000 step time: 00:00:00.340870 Performance: 30.135 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 10:58:46,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 89.737 -7017.5 9835.3 -16853 -16853 0.00019049 0.00034288 0.00043812 1.0017e+05 2024-05-08 10:59:22,893 INFO [main.py:798]
{rank 0/128} MD step = 105100 step time: 00:00:00.388434 Performance: 30.136 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 10:59:52,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105100 21020 89.283 -7264.6 9785.5 -17050 -17050 0.00040002 0.00045717 0.00053336 1.0026e+05 2024-05-08 11:00:29,658 INFO [main.py:798]
{rank 0/128} MD step = 105200 step time: 00:00:00.357777 Performance: 30.131 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 11:00:54,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105200 21040 90.815 -7065.5 9953.5 -17019 -17019 0.00030478 0.00024763 0.00022858 1.0038e+05 2024-05-08 11:01:29,844 INFO [main.py:798]
{rank 0/128} MD step = 105300 step time: 00:00:00.365571 Performance: 30.130 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 11:01:54,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105300 21060 89.9 -6993.2 9853.1 -16846 -16846 0.00041907 0.00024763 0.00047622 1.005e+05 2024-05-08 11:02:29,801 INFO [main.py:798]
{rank 0/128} MD step = 105400 step time: 00:00:00.351178 Performance: 30.128 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 11:02:43,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105400 21080 89.497 -7020.4 9809 -16829 -16829 0.00024763 0.00034288 0.00026668 1.0058e+05 2024-05-08 11:03:19,426 INFO [main.py:798]
{rank 0/128} MD step = 105500 step time: 00:00:00.376890 Performance: 30.132 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 11:03:35,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105500 21100 90.307 -6934.7 9897.8 -16832 -16832 0.0001762 0.00028097 0.00026668 1.0067e+05 2024-05-08 11:04:19,094 INFO [main.py:798]
{rank 0/128} MD step = 105600 step time: 00:00:00.347588 Performance: 30.131 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 11:04:51,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105600 21120 90.275 -6875.3 9894.2 -16770 -16770 0.00041907 0.00032383 0.00057146 1.0076e+05 2024-05-08 11:05:25,384 INFO [main.py:798]
{rank 0/128} MD step = 105700 step time: 00:00:00.305422 Performance: 30.127 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 11:05:41,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105700 21140 90.36 -6891.3 9903.6 -16795 -16795 0.00022858 0.00038097 0.00045717 1.0088e+05 2024-05-08 11:06:27,140 INFO [main.py:798]
{rank 0/128} MD step = 105800 step time: 00:00:00.327979 Performance: 30.125 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 11:06:46,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105800 21160 88.524 -7145.2 9702.4 -16848 -16848 0.00045717 0.00030478 0.00041907 1.0094e+05 2024-05-08 11:07:23,352 INFO [main.py:798]
{rank 0/128} MD step = 105900 step time: 00:00:00.315996 Performance: 30.125 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 11:07:51,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105900 21180 90.695 -6992.1 9940.3 -16932 -16932 0.0003905 0.00037145 0.00043812 1.0102e+05 2024-05-08 11:08:27,160 INFO [main.py:798]
{rank 0/128} MD step = 106000 step time: 00:00:00.396034 Performance: 30.122 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 11:08:41,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106000 21200 91.005 -6904.4 9974.3 -16879 -16879 0.00032383 0.00029525 0.00034288 1.0113e+05 2024-05-08 11:09:17,204 INFO [main.py:798]
{rank 0/128} MD step = 106100 step time: 00:00:00.379098 Performance: 30.126 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 11:09:34,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106100 21220 90.476 -6862.2 9916.3 -16778 -16778 0.00040955 0.00028573 0.00045717 1.0125e+05 2024-05-08 11:10:12,065 INFO [main.py:798]
{rank 0/128} MD step = 106200 step time: 00:00:00.341343 Performance: 30.127 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 11:11:02,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106200 21240 90.941 -6914.1 9967.3 -16881 -16881 0.00052384 0.00041907 0.0002524 1.0133e+05 2024-05-08 11:11:35,620 INFO [main.py:798]
{rank 0/128} MD step = 106300 step time: 00:00:00.388907 Performance: 30.114 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 11:12:26,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106300 21260 89.659 -7082.3 9826.7 -16909 -16909 0.00038097 0.00011429 0.00034288 1.0146e+05 2024-05-08 11:13:02,884 INFO [main.py:798]
{rank 0/128} MD step = 106400 step time: 00:00:00.298933 Performance: 30.099 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 11:13:48,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 90.129 -6994.4 9878.2 -16873 -16873 0.00025716 0.00016191 0.00051431 1.0153e+05 2024-05-08 11:14:25,043 INFO [main.py:798]
{rank 0/128} MD step = 106500 step time: 00:00:00.265122 Performance: 30.087 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 11:14:48,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106500 21300 89.673 -6973.1 9828.3 -16801 -16801 0.00028097 0.00040002 0.00026668 1.0169e+05 2024-05-08 11:15:23,082 INFO [main.py:798]
{rank 0/128} MD step = 106600 step time: 00:00:00.299541 Performance: 30.087 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 11:15:41,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106600 21320 90.222 -6882.9 9888.4 -16771 -16771 0.00051431 0.00024763 0.00041907 1.0175e+05 2024-05-08 11:16:17,146 INFO [main.py:798]
{rank 0/128} MD step = 106700 step time: 00:00:00.343528 Performance: 30.088 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 11:16:38,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106700 21340 90.133 -6967.7 9878.7 -16846 -16846 0.00030478 0.00026668 0.00043812 1.0188e+05 2024-05-08 11:17:13,831 INFO [main.py:798]
{rank 0/128} MD step = 106800 step time: 00:00:00.412045 Performance: 30.089 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 11:17:38,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106800 21360 89.687 -6961.7 9829.8 -16792 -16792 0.00038097 0.00020954 0.00026668 1.0197e+05 2024-05-08 11:18:13,140 INFO [main.py:798]
{rank 0/128} MD step = 106900 step time: 00:00:00.364656 Performance: 30.088 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 11:18:29,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 89.209 -7022.6 9777.5 -16800 -16800 0.00032383 0.00041907 0.00034288 1.0207e+05 2024-05-08 11:19:03,994 INFO [main.py:798]
{rank 0/128} MD step = 107000 step time: 00:00:00.377320 Performance: 30.091 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 11:19:20,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 88.778 -7054.1 9730.1 -16784 -16784 0.00041907 0.00021906 0.0003524 1.0214e+05 2024-05-08 11:19:56,275 INFO [main.py:798]
{rank 0/128} MD step = 107100 step time: 00:00:00.414733 Performance: 30.093 ns/day 0.798 hours/ns 1.742 steps/s 2024-05-08 11:20:18,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107100 21420 89.89 -6971.2 9852 -16823 -16823 0.00016191 0.00020477 0.00049527 1.0226e+05 2024-05-08 11:20:54,587 INFO [main.py:798]
{rank 0/128} MD step = 107200 step time: 00:00:00.324853 Performance: 30.093 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 11:21:57,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 89.512 -7253.8 9810.6 -17064 -17064 0.00047622 2.8573e-05 0.00032383 1.0237e+05 2024-05-08 11:22:32,533 INFO [main.py:798]
{rank 0/128} MD step = 107300 step time: 00:00:00.384922 Performance: 30.073 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 11:23:10,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107300 21460 90.067 -6976.3 9871.5 -16848 -16848 0.00051431 0.00034288 0.00038097 1.0246e+05 2024-05-08 11:23:47,070 INFO [main.py:798]
{rank 0/128} MD step = 107400 step time: 00:00:00.332123 Performance: 30.065 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 11:24:39,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107400 21480 88.953 -7183.7 9749.3 -16933 -16933 0.00030478 0.00030954 0.0004286 1.0258e+05 2024-05-08 11:25:16,405 INFO [main.py:798]
{rank 0/128} MD step = 107500 step time: 00:00:00.346385 Performance: 30.049 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 11:25:41,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 89.487 -7000.1 9807.9 -16808 -16808 1.9049e-05 0.00023811 0.00045717 1.027e+05 2024-05-08 11:26:18,856 INFO [main.py:798]
{rank 0/128} MD step = 107600 step time: 00:00:00.397482 Performance: 30.047 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 11:26:40,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 89.217 -7299.2 9778.3 -17077 -17077 0.00019049 0.00030478 0.0003905 1.0276e+05 2024-05-08 11:27:14,259 INFO [main.py:798]
{rank 0/128} MD step = 107700 step time: 00:00:00.314748 Performance: 30.048 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 11:27:28,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107700 21540 89.979 -7129.8 9861.8 -16992 -16992 0.0003905 0.00040002 0.00043812 1.0289e+05 2024-05-08 11:28:00,589 INFO [main.py:798]
{rank 0/128} MD step = 107800 step time: 00:00:00.316744 Performance: 30.053 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 11:28:16,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107800 21560 90.361 -7197.4 9903.7 -17101 -17101 0.00053336 0.00022858 0.00034288 1.0298e+05 2024-05-08 11:28:47,072 INFO [main.py:798]
{rank 0/128} MD step = 107900 step time: 00:00:00.348621 Performance: 30.059 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 11:29:09,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 90.985 -7000.5 9972 -16973 -16973 0.0002524 0.00028573 0.00020954 1.031e+05 2024-05-08 11:29:44,668 INFO [main.py:798]
{rank 0/128} MD step = 108000 step time: 00:00:00.306586 Performance: 30.059 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 11:30:27,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 88.352 -7331.1 9683.5 -17015 -17015 0.00024763 0.00034288 0.00047622 1.0318e+05 2024-05-08 11:31:02,749 INFO [main.py:798]
{rank 0/128} MD step = 108100 step time: 00:00:00.326635 Performance: 30.049 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 11:31:44,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108100 21620 89.879 -7128.9 9850.8 -16980 -16980 0.00028573 0.00036193 0.00038097 1.0331e+05 2024-05-08 11:32:36,533 INFO [main.py:798]
{rank 0/128} MD step = 108200 step time: 00:00:00.421971 Performance: 30.031 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 11:33:18,645 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 89.022 -7347 9757 -17104 -17104 0.00048574 0.00024763 0.00041907 1.0338e+05 2024-05-08 11:33:54,355 INFO [main.py:798]
{rank 0/128} MD step = 108300 step time: 00:00:00.339523 Performance: 30.022 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 11:34:34,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108300 21660 89.842 -7122.5 9846.8 -16969 -16969 0.00030002 0.00024763 0.0003524 1.0346e+05 2024-05-08 11:35:09,530 INFO [main.py:798]
{rank 0/128} MD step = 108400 step time: 00:00:00.329465 Performance: 30.013 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 11:35:23,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108400 21680 90.422 -7017.4 9910.3 -16928 -16928 0.00038097 0.00038097 0.00038097 1.0361e+05 2024-05-08 11:35:59,536 INFO [main.py:798]
{rank 0/128} MD step = 108500 step time: 00:00:00.355497 Performance: 30.017 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 11:36:20,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108500 21700 89.728 -7096.4 9834.3 -16931 -16931 0.00023811 0.00037145 0.00040002 1.0362e+05 2024-05-08 11:36:55,120 INFO [main.py:798]
{rank 0/128} MD step = 108600 step time: 00:00:00.384515 Performance: 30.018 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 11:37:31,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108600 21720 91.693 -7011.1 10050 -17061 -17061 0.00036193 0.00045717 0.00034288 1.0373e+05 2024-05-08 11:38:10,072 INFO [main.py:798]
{rank 0/128} MD step = 108700 step time: 00:00:00.358813 Performance: 30.009 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 11:39:29,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108700 21740 89.037 -7293.9 9758.6 -17053 -17053 0.00034288 0.00015239 0.00040478 1.0383e+05 2024-05-08 11:40:06,173 INFO [main.py:798]
{rank 0/128} MD step = 108800 step time: 00:00:00.309526 Performance: 29.981 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 11:40:36,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108800 21760 89.542 -7180.7 9813.9 -16995 -16995 0.00020954 0.00034288 0.00045717 1.0394e+05 2024-05-08 11:41:10,358 INFO [main.py:798]
{rank 0/128} MD step = 108900 step time: 00:00:00.362354 Performance: 29.978 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 11:41:25,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 88.844 -7474.8 9737.4 -17212 -17212 0.00030478 0.00011429 0.00049527 1.0406e+05 2024-05-08 11:41:59,101 INFO [main.py:798]
{rank 0/128} MD step = 109000 step time: 00:00:00.430471 Performance: 29.982 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 11:42:18,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 89.734 -7493.3 9834.9 -17328 -17328 0.00022858 0.00045717 0.00053336 1.0411e+05 2024-05-08 11:42:50,324 INFO [main.py:798]
{rank 0/128} MD step = 109100 step time: 00:00:00.402898 Performance: 29.985 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 11:43:06,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 88.79 -7535.2 9731.4 -17267 -17267 0.00026668 0.00030478 0.00043812 1.0426e+05 2024-05-08 11:43:39,323 INFO [main.py:798]
{rank 0/128} MD step = 109200 step time: 00:00:00.402696 Performance: 29.990 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:44:07,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109200 21840 91.494 -7321.9 10028 -17350 -17350 0.00028573 0.00026668 0.00034288 1.0435e+05 2024-05-08 11:44:42,945 INFO [main.py:798]
{rank 0/128} MD step = 109300 step time: 00:00:00.345231 Performance: 29.987 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 11:45:00,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 89.84 -7349.3 9846.5 -17196 -17196 0.00022858 0.00024763 0.00051431 1.0445e+05 2024-05-08 11:45:32,146 INFO [main.py:798]
{rank 0/128} MD step = 109400 step time: 00:00:00.361568 Performance: 29.991 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:45:57,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109400 21880 90.624 -7209.4 9932.5 -17142 -17142 0.00038097 0.00034288 0.00035716 1.0457e+05 2024-05-08 11:46:29,266 INFO [main.py:798]
{rank 0/128} MD step = 109500 step time: 00:00:00.342438 Performance: 29.991 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:46:45,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 90.463 -7364.8 9914.8 -17280 -17280 0.00038097 0.00026668 0.00038097 1.0464e+05 2024-05-08 11:47:26,207 INFO [main.py:798]
{rank 0/128} MD step = 109600 step time: 00:00:00.351896 Performance: 29.991 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:47:47,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 90.505 -7266.9 9919.5 -17186 -17186 0.00039526 0.00023811 0.00045717 1.0474e+05 2024-05-08 11:48:18,708 INFO [main.py:798]
{rank 0/128} MD step = 109700 step time: 00:00:00.387729 Performance: 29.994 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:48:47,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109700 21940 89.253 -7397.5 9782.3 -17180 -17180 0.00038097 0.0003143 0.00049527 1.0488e+05 2024-05-08 11:49:22,779 INFO [main.py:798]
{rank 0/128} MD step = 109800 step time: 00:00:00.357822 Performance: 29.991 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:49:42,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 90.535 -7223.6 9922.8 -17146 -17146 0.00026668 0.00020954 0.00041907 1.0496e+05 2024-05-08 11:50:18,675 INFO [main.py:798]
{rank 0/128} MD step = 109900 step time: 00:00:00.411342 Performance: 29.991 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:50:39,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109900 21980 91.716 -7268.7 10052 -17321 -17321 0.00020954 0.00026668 0.00034288 1.0505e+05 2024-05-08 11:51:12,485 INFO [main.py:798]
{rank 0/128} MD step = 110000 step time: 00:00:00.388319 Performance: 29.993 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:51:41,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110000 22000 90.407 -7232.2 9908.7 -17141 -17141 0.00030478 0.00026668 0.00026668 1.0517e+05 2024-05-08 11:52:13,007 INFO [main.py:798]
{rank 0/128} MD step = 110100 step time: 00:00:00.370300 Performance: 29.992 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 11:53:05,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110100 22020 88.347 -7377.2 9683 -17060 -17060 0.0003143 0.00018096 0.00034288 1.0528e+05 2024-05-08 11:53:47,652 INFO [main.py:798]
{rank 0/128} MD step = 110200 step time: 00:00:00.325287 Performance: 29.974 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 11:54:07,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110200 22040 88.334 -7431.6 9681.6 -17113 -17113 0.00040955 0.00041907 0.00032383 1.0538e+05 2024-05-08 11:54:41,419 INFO [main.py:798]
{rank 0/128} MD step = 110300 step time: 00:00:00.384139 Performance: 29.976 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 11:55:02,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110300 22060 89.493 -7096.7 9808.6 -16905 -16905 0.00033335 0.00022858 0.00060956 1.0548e+05 2024-05-08 11:55:37,123 INFO [main.py:798]
{rank 0/128} MD step = 110400 step time: 00:00:00.336127 Performance: 29.977 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 11:56:02,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 89.521 -7160.8 9811.6 -16972 -16972 0.00045241 0.00028573 0.00040002 1.0554e+05 2024-05-08 11:56:37,663 INFO [main.py:798]
{rank 0/128} MD step = 110500 step time: 00:00:00.366495 Performance: 29.976 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 11:57:00,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110500 22100 90.368 -7212.2 9904.4 -17117 -17117 0.00015239 0.00034288 0.00033335 1.0564e+05 2024-05-08 11:57:38,375 INFO [main.py:798]
{rank 0/128} MD step = 110600 step time: 00:00:00.384068 Performance: 29.974 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 11:58:01,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 90.245 -7079.9 9891 -16971 -16971 0.00026668 0.00024763 0.00045717 1.0577e+05 2024-05-08 11:58:36,950 INFO [main.py:798]
{rank 0/128} MD step = 110700 step time: 00:00:00.342103 Performance: 29.974 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 11:58:59,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110700 22140 89.146 -7266.7 9770.5 -17037 -17037 0.00022858 0.00032383 0.00034288 1.0587e+05 2024-05-08 11:59:32,806 INFO [main.py:798]
{rank 0/128} MD step = 110800 step time: 00:00:00.280556 Performance: 29.975 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 12:01:04,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110800 22160 88.608 -7309.9 9711.5 -17021 -17021 0.00038097 0.00027621 0.0003905 1.0594e+05 2024-05-08 12:01:34,505 INFO [main.py:798]
{rank 0/128} MD step = 110900 step time: 00:00:00.343640 Performance: 29.945 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 12:01:59,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110900 22180 90.257 -7282.1 9892.2 -17174 -17174 0.00022858 0.00020954 0.00055241 1.0605e+05 2024-05-08 12:02:43,217 INFO [main.py:798]
{rank 0/128} MD step = 111000 step time: 00:00:00.317191 Performance: 29.940 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 12:02:59,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111000 22200 89.472 -7335.7 9806.3 -17142 -17142 0.00047622 0.00039526 0.00047622 1.0616e+05 2024-05-08 12:03:32,655 INFO [main.py:798]
{rank 0/128} MD step = 111100 step time: 00:00:00.354809 Performance: 29.943 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 12:04:24,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111100 22220 89.224 -7346.4 9779.1 -17125 -17125 0.00030478 0.00017144 0.00040002 1.0625e+05 2024-05-08 12:05:00,851 INFO [main.py:798]
{rank 0/128} MD step = 111200 step time: 00:00:00.332268 Performance: 29.929 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:05:25,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 89.04 -7361.7 9758.9 -17121 -17121 0.00040002 0.00028573 0.00032383 1.0636e+05 2024-05-08 12:06:00,001 INFO [main.py:798]
{rank 0/128} MD step = 111300 step time: 00:00:00.326551 Performance: 29.929 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:06:16,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111300 22260 91.248 -6953.2 10001 -16954 -16954 0.00034288 0.00032383 0.00049527 1.0648e+05 2024-05-08 12:06:48,930 INFO [main.py:798]
{rank 0/128} MD step = 111400 step time: 00:00:00.317066 Performance: 29.933 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:07:05,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111400 22280 91.147 -7121.1 9989.8 -17111 -17111 0.00036193 0.00027621 0.00047622 1.0656e+05 2024-05-08 12:07:39,252 INFO [main.py:798]
{rank 0/128} MD step = 111500 step time: 00:00:00.339124 Performance: 29.936 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:07:58,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 90.849 -7016.3 9957.2 -16973 -16973 0.00017144 0.00038097 0.00038097 1.0669e+05 2024-05-08 12:08:33,132 INFO [main.py:798]
{rank 0/128} MD step = 111600 step time: 00:00:00.351149 Performance: 29.938 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 12:09:00,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111600 22320 91.066 -6998.1 9981 -16979 -16979 0.00049527 0.00019049 0.00038097 1.0679e+05 2024-05-08 12:09:37,120 INFO [main.py:798]
{rank 0/128} MD step = 111700 step time: 00:00:00.311731 Performance: 29.935 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:10:14,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111700 22340 89.283 -7140.9 9785.6 -16927 -16927 0.00020954 0.00021906 0.00053336 1.0691e+05 2024-05-08 12:10:49,595 INFO [main.py:798]
{rank 0/128} MD step = 111800 step time: 00:00:00.357573 Performance: 29.928 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:11:04,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111800 22360 89.082 -7063.9 9763.5 -16827 -16827 0.00034288 0.00038097 0.00026668 1.0704e+05 2024-05-08 12:11:38,395 INFO [main.py:798]
{rank 0/128} MD step = 111900 step time: 00:00:00.293105 Performance: 29.932 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:12:10,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 89.824 -7023.6 9844.8 -16868 -16868 0.00036193 0.00015239 0.00049527 1.0717e+05 2024-05-08 12:12:46,954 INFO [main.py:798]
{rank 0/128} MD step = 112000 step time: 00:00:00.316253 Performance: 29.927 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:13:37,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 89.339 -7210.7 9791.6 -17002 -17002 0.00030478 0.00050479 0.00034288 1.0728e+05 2024-05-08 12:14:16,193 INFO [main.py:798]
{rank 0/128} MD step = 112100 step time: 00:00:00.327696 Performance: 29.913 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:14:28,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112100 22420 89.424 -7081.5 9801 -16882 -16882 0.00041907 0.00015239 0.00045717 1.0736e+05 2024-05-08 12:15:03,834 INFO [main.py:798]
{rank 0/128} MD step = 112200 step time: 00:00:00.349827 Performance: 29.917 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:15:34,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 90.949 -6824.4 9968.1 -16792 -16792 7.6195e-05 0.00030478 0.00044288 1.0748e+05 2024-05-08 12:16:07,847 INFO [main.py:798]
{rank 0/128} MD step = 112300 step time: 00:00:00.346177 Performance: 29.915 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:16:54,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112300 22460 89.802 -7018.1 9842.4 -16861 -16861 0.00022858 0.00013334 0.00055241 1.0757e+05 2024-05-08 12:17:30,305 INFO [main.py:798]
{rank 0/128} MD step = 112400 step time: 00:00:00.280838 Performance: 29.903 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 12:18:15,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112400 22480 91.297 -6910.5 10006 -16917 -16917 0.00029525 0.00038097 0.00041907 1.0764e+05 2024-05-08 12:18:55,575 INFO [main.py:798]
{rank 0/128} MD step = 112500 step time: 00:00:00.314244 Performance: 29.891 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:19:20,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112500 22500 90.057 -6961.8 9870.4 -16832 -16832 0.00028573 0.00019049 0.00032383 1.0776e+05 2024-05-08 12:19:55,523 INFO [main.py:798]
{rank 0/128} MD step = 112600 step time: 00:00:00.323706 Performance: 29.890 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:20:17,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112600 22520 90.733 -6953.1 9944.5 -16898 -16898 0.00038097 0.0005286 0.0003524 1.0784e+05 2024-05-08 12:20:51,182 INFO [main.py:798]
{rank 0/128} MD step = 112700 step time: 00:00:00.447875 Performance: 29.891 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:21:21,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112700 22540 88.593 -7155.6 9709.9 -16866 -16866 0.0003143 0.00038097 0.00051431 1.0797e+05 2024-05-08 12:21:55,786 INFO [main.py:798]
{rank 0/128} MD step = 112800 step time: 00:00:00.374946 Performance: 29.887 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:22:09,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 87.856 -7273.4 9629.1 -16903 -16903 0.00022858 0.00026668 0.00041907 1.0808e+05 2024-05-08 12:22:42,589 INFO [main.py:798]
{rank 0/128} MD step = 112900 step time: 00:00:00.386097 Performance: 29.892 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:23:00,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 90.192 -6984.7 9885.2 -16870 -16870 0.00030478 0.00022858 0.00034288 1.0819e+05 2024-05-08 12:23:32,503 INFO [main.py:798]
{rank 0/128} MD step = 113000 step time: 00:00:00.385997 Performance: 29.896 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:23:52,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 88.508 -7423.8 9700.6 -17124 -17124 0.00030478 0.00027621 0.00047622 1.0825e+05 2024-05-08 12:24:25,137 INFO [main.py:798]
{rank 0/128} MD step = 113100 step time: 00:00:00.432488 Performance: 29.898 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:24:39,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113100 22620 90.145 -7225.4 9880 -17105 -17105 0.00026668 0.0003143 0.00034288 1.0838e+05 2024-05-08 12:25:13,755 INFO [main.py:798]
{rank 0/128} MD step = 113200 step time: 00:00:00.406757 Performance: 29.903 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:25:32,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113200 22640 89.578 -7332.5 9817.9 -17150 -17150 0.00017144 0.00024763 0.00020001 1.0847e+05 2024-05-08 12:26:06,406 INFO [main.py:798]
{rank 0/128} MD step = 113300 step time: 00:00:00.382494 Performance: 29.905 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 12:26:22,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113300 22660 91.613 -7074.4 10041 -17115 -17115 0.00038097 0.00026668 0.00038097 1.086e+05 2024-05-08 12:26:55,634 INFO [main.py:798]
{rank 0/128} MD step = 113400 step time: 00:00:00.372039 Performance: 29.909 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:27:18,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113400 22680 90.946 -6927.5 9967.7 -16895 -16895 0.00032859 0.00034288 0.0004286 1.0871e+05 2024-05-08 12:27:54,414 INFO [main.py:798]
{rank 0/128} MD step = 113500 step time: 00:00:00.439280 Performance: 29.908 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:28:10,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 90.284 -7188 9895.2 -17083 -17083 0.00032859 0.00023811 0.00041907 1.0879e+05 2024-05-08 12:28:47,756 INFO [main.py:798]
{rank 0/128} MD step = 113600 step time: 00:00:00.343448 Performance: 29.910 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:29:00,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113600 22720 90.174 -7244.2 9883.2 -17127 -17127 0.00047146 0.00017144 0.00045717 1.0887e+05 2024-05-08 12:29:36,596 INFO [main.py:798]
{rank 0/128} MD step = 113700 step time: 00:00:00.373870 Performance: 29.915 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:29:56,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 90.026 -7264.5 9867 -17131 -17131 0.00045717 0.00041907 0.00041907 1.0895e+05 2024-05-08 12:30:34,024 INFO [main.py:798]
{rank 0/128} MD step = 113800 step time: 00:00:00.317854 Performance: 29.915 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:31:10,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 90.783 -7144.6 9949.9 -17095 -17095 0.00026668 0.00026668 0.00049527 1.0906e+05 2024-05-08 12:31:43,999 INFO [main.py:798]
{rank 0/128} MD step = 113900 step time: 00:00:00.315759 Performance: 29.909 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:32:02,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113900 22780 91.135 -7075.9 9988.5 -17064 -17064 0.0004286 0.00024763 0.00030478 1.0919e+05 2024-05-08 12:32:45,878 INFO [main.py:798]
{rank 0/128} MD step = 114000 step time: 00:00:00.379856 Performance: 29.907 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:33:13,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114000 22800 91.245 -7120.3 10001 -17121 -17121 0.00028573 0.00030478 0.00053336 1.0927e+05 2024-05-08 12:33:47,084 INFO [main.py:798]
{rank 0/128} MD step = 114100 step time: 00:00:00.366108 Performance: 29.906 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 12:34:51,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114100 22820 90.963 -7041.6 9969.7 -17011 -17011 0.00047622 0.00038097 0.00034288 1.0936e+05 2024-05-08 12:35:39,743 INFO [main.py:798]
{rank 0/128} MD step = 114200 step time: 00:00:00.324276 Performance: 29.881 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 12:36:04,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114200 22840 90.926 -7146.6 9965.6 -17112 -17112 0.00022858 0.00040002 0.00045717 1.0946e+05 2024-05-08 12:36:38,217 INFO [main.py:798]
{rank 0/128} MD step = 114300 step time: 00:00:00.334524 Performance: 29.881 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 12:37:16,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114300 22860 91.561 -7032.2 10035 -17067 -17067 0.00022858 0.00026668 0.00045717 1.0958e+05 2024-05-08 12:37:49,257 INFO [main.py:798]
{rank 0/128} MD step = 114400 step time: 00:00:00.336044 Performance: 29.875 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 12:38:40,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114400 22880 89.495 -7359.4 9808.8 -17168 -17168 0.00030478 0.00036193 0.00036669 1.0968e+05 2024-05-08 12:39:14,871 INFO [main.py:798]
{rank 0/128} MD step = 114500 step time: 00:00:00.264716 Performance: 29.862 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:39:54,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114500 22900 90.639 -7111.2 9934.1 -17045 -17045 0.00053336 0.00015239 0.00036193 1.0982e+05 2024-05-08 12:40:25,891 INFO [main.py:798]
{rank 0/128} MD step = 114600 step time: 00:00:00.319564 Performance: 29.856 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:40:43,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114600 22920 90.542 -7158.7 9923.6 -17082 -17082 0.00022858 0.00041907 0.00030478 1.0992e+05 2024-05-08 12:41:18,054 INFO [main.py:798]
{rank 0/128} MD step = 114700 step time: 00:00:00.374065 Performance: 29.859 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:41:34,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 90.212 -7170 9887.3 -17057 -17057 0.00030478 0.00047622 0.00045717 1.1003e+05 2024-05-08 12:42:09,403 INFO [main.py:798]
{rank 0/128} MD step = 114800 step time: 00:00:00.400170 Performance: 29.862 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:42:22,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114800 22960 90.546 -7258 9923.9 -17182 -17182 0.00029049 0.0003143 0.00024763 1.1011e+05 2024-05-08 12:42:56,562 INFO [main.py:798]
{rank 0/128} MD step = 114900 step time: 00:00:00.420467 Performance: 29.866 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:43:09,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114900 22980 89.339 -7327.9 9791.6 -17120 -17120 0.00032383 0.00022858 0.00038097 1.102e+05 2024-05-08 12:43:42,555 INFO [main.py:798]
{rank 0/128} MD step = 115000 step time: 00:00:00.400533 Performance: 29.872 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 12:44:15,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 90.204 -7268.6 9886.4 -17155 -17155 0.00032383 0.00030478 0.00043812 1.1034e+05 2024-05-08 12:44:53,415 INFO [main.py:798]
{rank 0/128} MD step = 115100 step time: 00:00:00.368861 Performance: 29.866 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:45:11,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115100 23020 88.536 -7385.4 9703.6 -17089 -17089 0.00030478 0.00030478 0.00045717 1.1044e+05 2024-05-08 12:45:51,345 INFO [main.py:798]
{rank 0/128} MD step = 115200 step time: 00:00:00.353382 Performance: 29.866 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:47:11,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115200 23040 90.293 -7065.9 9896.2 -16962 -16962 0.00026668 0.00044764 0.00045717 1.1054e+05 2024-05-08 12:47:45,419 INFO [main.py:798]
{rank 0/128} MD step = 115300 step time: 00:00:00.368993 Performance: 29.841 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 12:49:22,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 89.054 -7200.2 9760.5 -16961 -16961 0.00022858 9.5243e-05 0.00041907 1.1067e+05 2024-05-08 12:49:55,967 INFO [main.py:798]
{rank 0/128} MD step = 115400 step time: 00:00:00.372616 Performance: 29.808 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 12:51:17,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 89.705 -7187.9 9831.8 -17020 -17020 0.00024763 0.00030478 0.00040955 1.1077e+05 2024-05-08 12:51:52,815 INFO [main.py:798]
{rank 0/128} MD step = 115500 step time: 00:00:00.331078 Performance: 29.782 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 12:52:32,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 91.93 -6747.9 10076 -16824 -16824 0.00028573 0.00032621 0.00034288 1.1088e+05 2024-05-08 12:53:05,523 INFO [main.py:798]
{rank 0/128} MD step = 115600 step time: 00:00:00.288343 Performance: 29.776 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:53:52,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115600 23120 90.29 -6896.3 9895.8 -16792 -16792 0.00026668 0.00041907 0.00040002 1.1101e+05 2024-05-08 12:54:29,862 INFO [main.py:798]
{rank 0/128} MD step = 115700 step time: 00:00:00.364332 Performance: 29.764 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 12:54:47,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115700 23140 89.97 -7135.9 9860.8 -16997 -16997 0.00029525 0.00051431 0.00049527 1.1109e+05 2024-05-08 12:55:21,299 INFO [main.py:798]
{rank 0/128} MD step = 115800 step time: 00:00:00.357806 Performance: 29.767 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:55:41,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115800 23160 89.137 -7148.7 9769.6 -16918 -16918 0.00026668 0.00028573 0.00041907 1.1117e+05 2024-05-08 12:56:16,014 INFO [main.py:798]
{rank 0/128} MD step = 115900 step time: 00:00:00.334792 Performance: 29.768 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:56:34,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115900 23180 89.967 -7153.5 9860.5 -17014 -17014 0.00025716 0.00017144 0.00041907 1.1126e+05 2024-05-08 12:57:10,211 INFO [main.py:798]
{rank 0/128} MD step = 116000 step time: 00:00:00.357654 Performance: 29.770 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:57:24,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 89.987 -6972 9862.7 -16835 -16835 0.00029525 0.00038097 0.00038097 1.1138e+05 2024-05-08 12:57:56,258 INFO [main.py:798]
{rank 0/128} MD step = 116100 step time: 00:00:00.349136 Performance: 29.775 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:58:25,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116100 23220 90.432 -7033.8 9911.4 -16945 -16945 0.00022858 0.00028573 0.00045717 1.1147e+05 2024-05-08 12:59:01,628 INFO [main.py:798]
{rank 0/128} MD step = 116200 step time: 00:00:00.352275 Performance: 29.772 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:59:17,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116200 23240 89.949 -7097.4 9858.5 -16956 -16956 7.6195e-05 0.00040955 0.00049527 1.1156e+05 2024-05-08 12:59:56,177 INFO [main.py:798]
{rank 0/128} MD step = 116300 step time: 00:00:00.378059 Performance: 29.774 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:00:27,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 90.483 -7073.2 9917.1 -16990 -16990 0.00057146 9.5243e-05 0.00033335 1.1164e+05 2024-05-08 13:01:00,446 INFO [main.py:798]
{rank 0/128} MD step = 116400 step time: 00:00:00.295243 Performance: 29.771 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:01:35,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116400 23280 89.045 -7259.6 9759.5 -17019 -17019 0.00025716 0.00040002 0.00022858 1.1177e+05 2024-05-08 13:02:07,032 INFO [main.py:798]
{rank 0/128} MD step = 116500 step time: 00:00:00.331278 Performance: 29.767 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:02:30,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116500 23300 88.919 -7239.5 9745.6 -16985 -16985 0.00030478 0.00022858 0.00024763 1.1182e+05 2024-05-08 13:03:02,821 INFO [main.py:798]
{rank 0/128} MD step = 116600 step time: 00:00:00.326511 Performance: 29.768 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:03:42,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116600 23320 90.2 -6947.2 9886 -16833 -16833 0.00041907 0.00036193 0.00047622 1.1194e+05 2024-05-08 13:04:14,739 INFO [main.py:798]
{rank 0/128} MD step = 116700 step time: 00:00:00.394876 Performance: 29.762 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 13:04:25,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116700 23340 89.782 -7063.5 9840.2 -16904 -16904 0.00017144 0.00020954 0.00030478 1.1201e+05 2024-05-08 13:05:01,539 INFO [main.py:798]
{rank 0/128} MD step = 116800 step time: 00:00:00.361158 Performance: 29.767 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:05:18,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116800 23360 90.382 -6985.3 9905.9 -16891 -16891 0.00020954 0.00030478 0.00043812 1.1213e+05 2024-05-08 13:05:55,122 INFO [main.py:798]
{rank 0/128} MD step = 116900 step time: 00:00:00.356517 Performance: 29.769 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:06:15,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116900 23380 90.211 -6878.3 9887.3 -16766 -16766 0.00017144 0.00017144 0.00038097 1.1223e+05 2024-05-08 13:06:53,302 INFO [main.py:798]
{rank 0/128} MD step = 117000 step time: 00:00:00.299534 Performance: 29.769 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:07:12,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117000 23400 90.639 -6955.4 9934.1 -16890 -16890 0.00023811 0.00045717 0.00041431 1.1236e+05 2024-05-08 13:07:48,073 INFO [main.py:798]
{rank 0/128} MD step = 117100 step time: 00:00:00.296880 Performance: 29.770 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:08:11,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117100 23420 90.36 -6986.1 9903.6 -16890 -16890 0.00022858 0.00032859 0.0003905 1.1244e+05 2024-05-08 13:08:45,232 INFO [main.py:798]
{rank 0/128} MD step = 117200 step time: 00:00:00.350702 Performance: 29.771 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:08:58,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117200 23440 88.786 -7205.5 9731.1 -16937 -16937 0.00022858 0.00020954 0.00033335 1.1257e+05 2024-05-08 13:09:31,019 INFO [main.py:798]
{rank 0/128} MD step = 117300 step time: 00:00:00.330507 Performance: 29.776 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:10:01,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117300 23460 89.938 -7183.2 9857.3 -17041 -17041 0.00020954 0.00022858 0.00041907 1.1264e+05 2024-05-08 13:10:36,261 INFO [main.py:798]
{rank 0/128} MD step = 117400 step time: 00:00:00.442556 Performance: 29.773 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:11:14,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117400 23480 89.836 -7003.6 9846.2 -16850 -16850 0.00028573 0.00040002 0.00040955 1.1277e+05 2024-05-08 13:11:49,454 INFO [main.py:798]
{rank 0/128} MD step = 117500 step time: 00:00:00.289863 Performance: 29.766 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 13:12:25,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117500 23500 90.017 -7001.3 9866 -16867 -16867 9.5243e-05 0.00024763 0.00036193 1.1284e+05 2024-05-08 13:12:57,776 INFO [main.py:798]
{rank 0/128} MD step = 117600 step time: 00:00:00.382933 Performance: 29.762 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 13:13:38,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 90.63 -6957.2 9933.2 -16890 -16890 0.0002643 0.00032383 0.00027621 1.1294e+05 2024-05-08 13:14:12,087 INFO [main.py:798]
{rank 0/128} MD step = 117700 step time: 00:00:00.300383 Performance: 29.755 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 13:15:15,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117700 23540 88.782 -7276.1 9730.6 -17007 -17007 0.00046669 0.00021906 0.00030478 1.1306e+05 2024-05-08 13:15:50,111 INFO [main.py:798]
{rank 0/128} MD step = 117800 step time: 00:00:00.369729 Performance: 29.737 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 13:16:12,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 89.714 -7215.5 9832.8 -17048 -17048 0.00015239 0.00022858 0.00045717 1.1315e+05 2024-05-08 13:16:49,774 INFO [main.py:798]
{rank 0/128} MD step = 117900 step time: 00:00:00.335007 Performance: 29.737 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 13:17:12,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117900 23580 89.489 -7150.2 9808.1 -16958 -16958 0.00040002 0.00034288 0.00032383 1.1326e+05 2024-05-08 13:17:47,223 INFO [main.py:798]
{rank 0/128} MD step = 118000 step time: 00:00:00.404777 Performance: 29.737 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 13:18:18,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 91.682 -7045.4 10048 -17094 -17094 0.00040002 0.00030478 0.00040002 1.1335e+05 2024-05-08 13:18:52,918 INFO [main.py:798]
{rank 0/128} MD step = 118100 step time: 00:00:00.321192 Performance: 29.734 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 13:19:18,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118100 23620 90.034 -7147.6 9867.8 -17015 -17015 0.00028573 0.0003524 0.00036193 1.1343e+05 2024-05-08 13:19:50,887 INFO [main.py:798]
{rank 0/128} MD step = 118200 step time: 00:00:00.326405 Performance: 29.734 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 13:20:09,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118200 23640 89.947 -7114.5 9858.3 -16973 -16973 0.00030478 0.00015239 0.00041907 1.1354e+05 2024-05-08 13:20:46,046 INFO [main.py:798]
{rank 0/128} MD step = 118300 step time: 00:00:00.364448 Performance: 29.735 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 13:21:12,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118300 23660 90.67 -6954.3 9937.6 -16892 -16892 0.00030478 0.00027621 0.00045717 1.1365e+05 2024-05-08 13:21:45,810 INFO [main.py:798]
{rank 0/128} MD step = 118400 step time: 00:00:00.291469 Performance: 29.734 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 13:22:19,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118400 23680 89.69 -7269.8 9830.1 -17100 -17100 0.00026668 0.0003143 0.00045717 1.1371e+05 2024-05-08 13:22:53,736 INFO [main.py:798]
{rank 0/128} MD step = 118500 step time: 00:00:00.317427 Performance: 29.730 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 13:24:24,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 91.662 -7098.6 10046 -17145 -17145 0.00026668 0.00045717 0.00038097 1.1383e+05 2024-05-08 13:25:02,601 INFO [main.py:798]
{rank 0/128} MD step = 118600 step time: 00:00:00.396303 Performance: 29.700 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 13:25:32,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118600 23720 89.842 -7248.4 9846.8 -17095 -17095 0.00026668 0.00030478 0.00024763 1.1391e+05 2024-05-08 13:26:04,876 INFO [main.py:798]
{rank 0/128} MD step = 118700 step time: 00:00:00.378309 Performance: 29.698 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 13:26:45,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118700 23740 90.083 -7306.6 9873.2 -17180 -17180 0.00023335 0.00047146 0.00034288 1.1399e+05 2024-05-08 13:27:19,212 INFO [main.py:798]
{rank 0/128} MD step = 118800 step time: 00:00:00.268825 Performance: 29.691 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 13:27:27,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118800 23760 90.118 -7263.1 9877.1 -17140 -17140 0.00020954 0.00040002 0.00026668 1.1408e+05 2024-05-08 13:28:18,571 INFO [main.py:798]
{rank 0/128} MD step = 118900 step time: 00:00:00.338534 Performance: 29.691 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 13:28:51,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118900 23780 90.369 -7311.5 9904.5 -17216 -17216 0.0002143 0.00022858 0.00036193 1.1418e+05 2024-05-08 13:29:21,604 INFO [main.py:798]
{rank 0/128} MD step = 119000 step time: 00:00:00.387330 Performance: 29.688 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 13:30:21,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119000 23800 91.053 -7274.3 9979.5 -17254 -17254 0.00013334 0.00022858 0.00047622 1.1431e+05 2024-05-08 13:30:54,231 INFO [main.py:798]
{rank 0/128} MD step = 119100 step time: 00:00:00.388084 Performance: 29.674 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 13:31:17,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119100 23820 89.209 -7355.3 9777.4 -17133 -17133 0.00027621 0.00030478 0.00043812 1.1444e+05 2024-05-08 13:31:50,428 INFO [main.py:798]
{rank 0/128} MD step = 119200 step time: 00:00:00.403353 Performance: 29.675 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 13:32:08,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 88.859 -7342.3 9739.1 -17081 -17081 0.00026668 0.00036193 0.00059051 1.1451e+05 2024-05-08 13:32:42,406 INFO [main.py:798]
{rank 0/128} MD step = 119300 step time: 00:00:00.283225 Performance: 29.677 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 13:33:59,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 90.047 -7269 9869.3 -17138 -17138 0.00038097 0.00018096 0.00043812 1.1461e+05 2024-05-08 13:34:31,476 INFO [main.py:798]
{rank 0/128} MD step = 119400 step time: 00:00:00.366472 Performance: 29.656 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 13:35:00,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 90.324 -7169.4 9899.6 -17069 -17069 0.00034288 0.00041907 0.00045717 1.1475e+05 2024-05-08 13:35:34,664 INFO [main.py:798]
{rank 0/128} MD step = 119500 step time: 00:00:00.303492 Performance: 29.653 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 13:35:57,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 90.796 -7299.2 9951.3 -17251 -17251 0.00041907 0.00034288 0.00044764 1.1483e+05 2024-05-08 13:36:31,347 INFO [main.py:798]
{rank 0/128} MD step = 119600 step time: 00:00:00.302894 Performance: 29.654 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 13:37:35,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119600 23920 91.173 -7047.7 9992.7 -17040 -17040 0.00032383 0.00028573 0.00038097 1.1498e+05 2024-05-08 13:38:20,788 INFO [main.py:798]
{rank 0/128} MD step = 119700 step time: 00:00:00.324245 Performance: 29.632 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 13:38:47,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119700 23940 89.688 -7132.8 9829.9 -16963 -16963 0.00030478 0.00026668 0.00033335 1.1504e+05 2024-05-08 13:39:27,424 INFO [main.py:798]
{rank 0/128} MD step = 119800 step time: 00:00:00.280033 Performance: 29.629 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 13:41:37,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119800 23960 91.024 -7070.3 9976.4 -17047 -17047 0.00024763 0.00030478 0.00049527 1.1514e+05 2024-05-08 13:42:10,551 INFO [main.py:798]
{rank 0/128} MD step = 119900 step time: 00:00:00.259646 Performance: 29.585 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:42:29,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119900 23980 90.278 -7363 9894.6 -17258 -17258 0.00041907 0.00034288 0.00047622 1.1523e+05 2024-05-08 13:43:03,387 INFO [main.py:798]
{rank 0/128} MD step = 120000 step time: 00:00:00.274417 Performance: 29.587 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:43:30,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 90.381 -7280.6 9905.9 -17186 -17186 0.00015239 0.00041907 0.00033335 1.1532e+05 2024-05-08 13:44:04,623 INFO [main.py:798]
{rank 0/128} MD step = 120100 step time: 00:00:00.376016 Performance: 29.586 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:44:40,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120100 24020 89.686 -7315.8 9829.7 -17145 -17145 0.00032383 0.00034288 0.00044764 1.1544e+05 2024-05-08 13:45:17,154 INFO [main.py:798]
{rank 0/128} MD step = 120200 step time: 00:00:00.396042 Performance: 29.580 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:45:50,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120200 24040 90.548 -7226.1 9924.2 -17150 -17150 0.00034288 0.00045717 0.0003524 1.1552e+05 2024-05-08 13:46:25,615 INFO [main.py:798]
{rank 0/128} MD step = 120300 step time: 00:00:00.300844 Performance: 29.576 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:46:54,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120300 24060 89.315 -7525.5 9789 -17314 -17314 0.00021906 0.00030478 0.00029525 1.1562e+05 2024-05-08 13:47:28,637 INFO [main.py:798]
{rank 0/128} MD step = 120400 step time: 00:00:00.353853 Performance: 29.574 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 13:47:46,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120400 24080 90.389 -7198.6 9906.7 -17105 -17105 0.00030478 0.00030954 0.00049527 1.1573e+05 2024-05-08 13:48:20,739 INFO [main.py:798]
{rank 0/128} MD step = 120500 step time: 00:00:00.390664 Performance: 29.576 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:49:21,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 91.184 -7155.2 9993.9 -17149 -17149 0.00026668 0.00040002 0.00041907 1.1586e+05 2024-05-08 13:49:54,573 INFO [main.py:798]
{rank 0/128} MD step = 120600 step time: 00:00:00.385657 Performance: 29.561 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 13:50:17,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120600 24120 90.869 -7159.1 9959.4 -17119 -17119 0.00034288 0.00030478 0.00040002 1.1598e+05 2024-05-08 13:50:49,841 INFO [main.py:798]
{rank 0/128} MD step = 120700 step time: 00:00:00.401181 Performance: 29.563 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 13:51:05,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120700 24140 90.239 -7518.9 9890.3 -17409 -17409 0.00018096 0.00034288 0.0003905 1.1604e+05 2024-05-08 13:51:36,359 INFO [main.py:798]
{rank 0/128} MD step = 120800 step time: 00:00:00.407963 Performance: 29.568 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 13:51:57,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 89.972 -7487.7 9861.1 -17349 -17349 0.00026668 0.00022858 0.00043812 1.1613e+05 2024-05-08 13:52:26,403 INFO [main.py:798]
{rank 0/128} MD step = 120900 step time: 00:00:00.298555 Performance: 29.571 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 13:52:39,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120900 24180 89.844 -7339.9 9847 -17187 -17187 0.00030478 0.00055241 0.00036193 1.1625e+05 2024-05-08 13:53:11,393 INFO [main.py:798]
{rank 0/128} MD step = 121000 step time: 00:00:00.339009 Performance: 29.577 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:53:24,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 90.604 -7183.9 9930.3 -17114 -17114 0.0004286 0.00038097 0.00040002 1.1634e+05 2024-05-08 13:53:57,947 INFO [main.py:798]
{rank 0/128} MD step = 121100 step time: 00:00:00.367990 Performance: 29.582 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:54:10,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121100 24220 90.547 -7309.4 9924.1 -17233 -17233 0.00028573 0.00038097 0.00028573 1.1644e+05 2024-05-08 13:54:43,690 INFO [main.py:798]
{rank 0/128} MD step = 121200 step time: 00:00:00.309332 Performance: 29.587 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:54:59,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 88.663 -7554.2 9717.5 -17272 -17272 0.00028573 0.00026668 0.00040002 1.1654e+05 2024-05-08 13:55:37,535 INFO [main.py:798]
{rank 0/128} MD step = 121300 step time: 00:00:00.352294 Performance: 29.589 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:56:02,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121300 24260 90.109 -7467.1 9876.1 -17343 -17343 0.00027621 0.00027621 0.00045717 1.1661e+05 2024-05-08 13:56:34,307 INFO [main.py:798]
{rank 0/128} MD step = 121400 step time: 00:00:00.385638 Performance: 29.590 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:56:56,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121400 24280 89.048 -7448.6 9759.7 -17208 -17208 0.00022858 0.00034288 0.00038097 1.1675e+05 2024-05-08 13:57:31,838 INFO [main.py:798]
{rank 0/128} MD step = 121500 step time: 00:00:00.352804 Performance: 29.590 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 13:57:49,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121500 24300 89.432 -7390.3 9801.8 -17192 -17192 0.00030954 0.00038097 0.00026668 1.1686e+05 2024-05-08 13:58:20,639 INFO [main.py:798]
{rank 0/128} MD step = 121600 step time: 00:00:00.326700 Performance: 29.594 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 13:58:39,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121600 24320 89.367 -7476 9794.8 -17271 -17271 0.00020954 0.00043812 0.00049527 1.1694e+05 2024-05-08 13:59:09,765 INFO [main.py:798]
{rank 0/128} MD step = 121700 step time: 00:00:00.367422 Performance: 29.598 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 13:59:24,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121700 24340 89.782 -7339.8 9840.2 -17180 -17180 0.00026668 0.00024763 0.00045717 1.1706e+05 2024-05-08 13:59:57,247 INFO [main.py:798]
{rank 0/128} MD step = 121800 step time: 00:00:00.285872 Performance: 29.602 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 14:00:25,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121800 24360 88.867 -7642.3 9740 -17382 -17382 0.00030478 0.00020001 0.00057146 1.1712e+05 2024-05-08 14:00:59,039 INFO [main.py:798]
{rank 0/128} MD step = 121900 step time: 00:00:00.364633 Performance: 29.601 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 14:01:46,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121900 24380 90.511 -7353.3 9920.1 -17273 -17273 0.00045717 0.00034288 0.00038097 1.1728e+05 2024-05-08 14:02:21,103 INFO [main.py:798]
{rank 0/128} MD step = 122000 step time: 00:00:00.293350 Performance: 29.591 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 14:03:14,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122000 24400 90.118 -7390 9877 -17267 -17267 0.00022858 0.00038097 0.00049527 1.1736e+05 2024-05-08 14:03:59,732 INFO [main.py:798]
{rank 0/128} MD step = 122100 step time: 00:00:00.322896 Performance: 29.575 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 14:04:29,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122100 24420 89.686 -7298.7 9829.7 -17128 -17128 0.00023811 0.00019049 0.00054289 1.1747e+05 2024-05-08 14:05:01,025 INFO [main.py:798]
{rank 0/128} MD step = 122200 step time: 00:00:00.321452 Performance: 29.573 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 14:05:58,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122200 24440 89.634 -7408.5 9824 -17232 -17232 0.0003905 0.00047622 0.0003905 1.1757e+05 2024-05-08 14:06:35,164 INFO [main.py:798]
{rank 0/128} MD step = 122300 step time: 00:00:00.348761 Performance: 29.559 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 14:07:49,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122300 24460 90.491 -7282.6 9917.9 -17201 -17201 0.00034288 0.00019049 0.00049527 1.1769e+05 2024-05-08 14:08:25,784 INFO [main.py:798]
{rank 0/128} MD step = 122400 step time: 00:00:00.311095 Performance: 29.537 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 14:09:02,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 90.639 -7221.5 9934.2 -17156 -17156 0.00036907 0.00038097 0.00049527 1.178e+05 2024-05-08 14:09:38,260 INFO [main.py:798]
{rank 0/128} MD step = 122500 step time: 00:00:00.375416 Performance: 29.531 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 14:10:03,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 89.196 -7422.9 9776 -17199 -17199 0.00032383 0.00038097 0.00025716 1.1789e+05 2024-05-08 14:10:42,372 INFO [main.py:798]
{rank 0/128} MD step = 122600 step time: 00:00:00.324747 Performance: 29.529 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 14:10:58,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122600 24520 89.611 -7387.8 9821.5 -17209 -17209 0.00041907 0.00020954 0.00032383 1.1797e+05 2024-05-08 14:11:35,246 INFO [main.py:798]
{rank 0/128} MD step = 122700 step time: 00:00:00.394678 Performance: 29.531 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 14:12:06,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 89.497 -7437.8 9809 -17247 -17247 0.0004286 0.00028573 0.00034288 1.1809e+05 2024-05-08 14:12:40,478 INFO [main.py:798]
{rank 0/128} MD step = 122800 step time: 00:00:00.325324 Performance: 29.529 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 14:13:09,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122800 24560 90.195 -7277.6 9885.5 -17163 -17163 0.00034288 5.7146e-05 0.00043812 1.1818e+05 2024-05-08 14:13:49,838 INFO [main.py:798]
{rank 0/128} MD step = 122900 step time: 00:00:00.480442 Performance: 29.524 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 14:14:08,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122900 24580 91.353 -7370.1 10012 -17383 -17383 0.00037145 0.00030478 0.00059051 1.1824e+05 2024-05-08 14:14:42,120 INFO [main.py:798]
{rank 0/128} MD step = 123000 step time: 00:00:00.282895 Performance: 29.527 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 14:15:09,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123000 24600 88.958 -7641 9749.9 -17391 -17391 0.00015239 0.00025716 0.00022858 1.1832e+05 2024-05-08 14:15:41,794 INFO [main.py:798]
{rank 0/128} MD step = 123100 step time: 00:00:00.272872 Performance: 29.526 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 14:17:02,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123100 24620 89.162 -7358.2 9772.3 -17130 -17130 0.00029525 0.0003905 0.00043336 1.1844e+05 2024-05-08 14:17:32,156 INFO [main.py:798]
{rank 0/128} MD step = 123200 step time: 00:00:00.255795 Performance: 29.505 ns/day 0.813 hours/ns 1.707 steps/s 2024-05-08 14:18:21,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123200 24640 89.443 -7438 9803 -17241 -17241 0.00040002 0.00034288 0.0003905 1.1853e+05 2024-05-08 14:18:53,653 INFO [main.py:798]
{rank 0/128} MD step = 123300 step time: 00:00:00.344701 Performance: 29.496 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 14:19:14,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123300 24660 91.031 -7379.2 9977.1 -17356 -17356 0.00027621 0.00041907 0.00051431 1.186e+05 2024-05-08 14:19:50,301 INFO [main.py:798]
{rank 0/128} MD step = 123400 step time: 00:00:00.390876 Performance: 29.496 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 14:20:12,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123400 24680 90.994 -7461.6 9973.1 -17435 -17435 0.00041907 0.00021668 0.00034288 1.1868e+05 2024-05-08 14:20:46,938 INFO [main.py:798]
{rank 0/128} MD step = 123500 step time: 00:00:00.300594 Performance: 29.497 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 14:21:11,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123500 24700 89.816 -7503 9844 -17347 -17347 0.00041907 0.00045717 0.00034288 1.1881e+05 2024-05-08 14:21:52,181 INFO [main.py:798]
{rank 0/128} MD step = 123600 step time: 00:00:00.363269 Performance: 29.494 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 14:22:11,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123600 24720 90.322 -7572.5 9899.4 -17472 -17472 0.00045717 0.00024763 0.00028573 1.1891e+05 2024-05-08 14:22:44,139 INFO [main.py:798]
{rank 0/128} MD step = 123700 step time: 00:00:00.360862 Performance: 29.497 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 14:23:29,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123700 24740 88.559 -7578.7 9706.2 -17285 -17285 0.00019049 0.00045717 0.00028573 1.1901e+05 2024-05-08 14:24:08,207 INFO [main.py:798]
{rank 0/128} MD step = 123800 step time: 00:00:00.356876 Performance: 29.487 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 14:24:22,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123800 24760 89.199 -7536.6 9776.4 -17313 -17313 0.00026668 0.00024763 0.00045717 1.1906e+05 2024-05-08 14:24:59,285 INFO [main.py:798]
{rank 0/128} MD step = 123900 step time: 00:00:00.359553 Performance: 29.490 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 14:25:20,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 89.796 -7500 9841.7 -17342 -17342 0.00024763 0.00015239 0.00032383 1.1919e+05 2024-05-08 14:25:56,131 INFO [main.py:798]
{rank 0/128} MD step = 124000 step time: 00:00:00.337202 Performance: 29.491 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 14:26:28,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 91.179 -7300.8 9993.4 -17294 -17294 0.00022858 0.00055241 0.00034288 1.1925e+05 2024-05-08 14:27:04,334 INFO [main.py:798]
{rank 0/128} MD step = 124100 step time: 00:00:00.339499 Performance: 29.487 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 14:28:06,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124100 24820 91.404 -7344 10018 -17362 -17362 0.00040002 0.00010001 0.00038097 1.1933e+05 2024-05-08 14:28:44,280 INFO [main.py:798]
{rank 0/128} MD step = 124200 step time: 00:00:00.336280 Performance: 29.470 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 14:28:58,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124200 24840 89.34 -7509.6 9791.8 -17301 -17301 0.00045717 0.00020001 0.00056194 1.1943e+05 2024-05-08 14:29:40,462 INFO [main.py:798]
{rank 0/128} MD step = 124300 step time: 00:00:00.360439 Performance: 29.471 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 14:30:00,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124300 24860 91.58 -7213.6 10037 -17251 -17251 0.00019049 0.00026668 0.00049527 1.1954e+05 2024-05-08 14:30:35,938 INFO [main.py:798]
{rank 0/128} MD step = 124400 step time: 00:00:00.349435 Performance: 29.472 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 14:31:10,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124400 24880 89.812 -7413.9 9843.5 -17257 -17257 0.00049527 0.00024763 0.00045717 1.1965e+05 2024-05-08 14:31:45,864 INFO [main.py:798]
{rank 0/128} MD step = 124500 step time: 00:00:00.378167 Performance: 29.468 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 14:32:31,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124500 24900 90.463 -7396.6 9914.8 -17311 -17311 0.00038097 0.00012382 0.00026668 1.1974e+05 2024-05-08 14:33:08,850 INFO [main.py:798]
{rank 0/128} MD step = 124600 step time: 00:00:00.302382 Performance: 29.458 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 14:33:29,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124600 24920 89.58 -7581.9 9818.1 -17400 -17400 0.00045717 0.00026668 0.00053336 1.1985e+05 2024-05-08 14:34:06,054 INFO [main.py:798]
{rank 0/128} MD step = 124700 step time: 00:00:00.281334 Performance: 29.458 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 14:34:28,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124700 24940 89.129 -7515.9 9768.7 -17285 -17285 0.00036193 0.0003143 0.00040002 1.1997e+05 2024-05-08 14:35:03,834 INFO [main.py:798]
{rank 0/128} MD step = 124800 step time: 00:00:00.279097 Performance: 29.459 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 14:35:27,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 90.565 -7409.4 9926 -17335 -17335 0.0003524 0.00045717 0.00028573 1.2006e+05 2024-05-08 14:36:14,532 INFO [main.py:798]
{rank 0/128} MD step = 124900 step time: 00:00:00.298645 Performance: 29.454 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 14:36:55,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124900 24980 90.505 -7462.9 9919.4 -17382 -17382 0.00038097 0.00017144 0.00049527 1.2018e+05 2024-05-08 14:37:31,119 INFO [main.py:798]
{rank 0/128} MD step = 125000 step time: 00:00:00.284881 Performance: 29.447 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 14:38:04,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 89.904 -7541.4 9853.6 -17395 -17395 0.00022858 0.00028573 0.00053336 1.203e+05 2024-05-08 14:38:36,996 INFO [main.py:798]
{rank 0/128} MD step = 125100 step time: 00:00:00.340289 Performance: 29.444 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 14:39:21,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125100 25020 89.227 -7490.3 9779.4 -17270 -17270 0.00017144 0.00034288 0.00024763 1.2037e+05 2024-05-08 14:39:58,565 INFO [main.py:798]
{rank 0/128} MD step = 125200 step time: 00:00:00.396954 Performance: 29.435 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 14:40:35,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125200 25040 90.48 -7401.2 9916.8 -17318 -17318 0.00021906 0.00034288 0.00038097 1.2049e+05 2024-05-08 14:41:11,901 INFO [main.py:798]
{rank 0/128} MD step = 125300 step time: 00:00:00.350293 Performance: 29.429 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 14:41:50,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125300 25060 89.384 -7672.7 9796.6 -17469 -17469 0.00044764 0.00030478 0.00043812 1.2054e+05 2024-05-08 14:42:30,798 INFO [main.py:798]
{rank 0/128} MD step = 125400 step time: 00:00:00.337689 Performance: 29.421 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 14:43:31,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125400 25080 89.923 -7672.2 9855.6 -17528 -17528 0.00026668 0.00041907 0.00051431 1.2065e+05 2024-05-08 14:44:04,022 INFO [main.py:798]
{rank 0/128} MD step = 125500 step time: 00:00:00.260406 Performance: 29.407 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 14:45:50,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 89.442 -7676.3 9803 -17479 -17479 0.00015239 0.00020954 0.00031907 1.2077e+05 2024-05-08 14:46:24,057 INFO [main.py:798]
{rank 0/128} MD step = 125600 step time: 00:00:00.346694 Performance: 29.375 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 14:46:47,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125600 25120 90.39 -7501.9 9906.9 -17409 -17409 0.00026668 0.00026668 0.00038097 1.2086e+05 2024-05-08 14:47:39,600 INFO [main.py:798]
{rank 0/128} MD step = 125700 step time: 00:00:00.307353 Performance: 29.368 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 14:48:11,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125700 25140 90.539 -7377.5 9923.1 -17301 -17301 0.00030478 0.00041907 0.00045717 1.2097e+05 2024-05-08 14:48:43,527 INFO [main.py:798]
{rank 0/128} MD step = 125800 step time: 00:00:00.355289 Performance: 29.366 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 14:49:11,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125800 25160 91.166 -7454.9 9991.9 -17447 -17447 0.0003143 0.00057146 0.00041907 1.2107e+05 2024-05-08 14:49:45,434 INFO [main.py:798]
{rank 0/128} MD step = 125900 step time: 00:00:00.333651 Performance: 29.365 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 14:50:05,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 88.137 -7847.4 9659.9 -17507 -17507 0.00027144 0.00030478 0.00038097 1.2115e+05 2024-05-08 14:50:39,028 INFO [main.py:798]
{rank 0/128} MD step = 126000 step time: 00:00:00.334651 Performance: 29.367 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 14:51:08,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 88.767 -7671.6 9729 -17401 -17401 0.00034288 0.00026668 0.00046193 1.2122e+05 2024-05-08 14:51:41,996 INFO [main.py:798]
{rank 0/128} MD step = 126100 step time: 00:00:00.406607 Performance: 29.365 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 14:52:16,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126100 25220 88.813 -7534 9734 -17268 -17268 0.00045717 0.00022858 0.00040955 1.2137e+05 2024-05-08 14:52:56,054 INFO [main.py:798]
{rank 0/128} MD step = 126200 step time: 00:00:00.283659 Performance: 29.359 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 14:53:26,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126200 25240 90.36 -7400.3 9903.6 -17304 -17304 0.00041907 0.00019049 0.00049527 1.2146e+05 2024-05-08 14:54:00,810 INFO [main.py:798]
{rank 0/128} MD step = 126300 step time: 00:00:00.370555 Performance: 29.357 ns/day 0.818 hours/ns 1.699 steps/s 2024-05-08 14:54:49,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 91.33 -7178.1 10010 -17188 -17188 0.00032383 0.00026668 0.00047622 1.2156e+05 2024-05-08 14:55:31,836 INFO [main.py:798]
{rank 0/128} MD step = 126400 step time: 00:00:00.331212 Performance: 29.344 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 14:56:49,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126400 25280 88.86 -7577.1 9739.1 -17316 -17316 0.00024763 0.00022858 0.00026668 1.2167e+05 2024-05-08 14:57:24,741 INFO [main.py:798]
{rank 0/128} MD step = 126500 step time: 00:00:00.269923 Performance: 29.323 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 14:59:05,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 90.52 -7384.4 9921.1 -17305 -17305 0.00038097 0.0003905 0.00026668 1.2177e+05 2024-05-08 14:59:37,857 INFO [main.py:798]
{rank 0/128} MD step = 126600 step time: 00:00:00.371429 Performance: 29.294 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 15:00:20,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126600 25320 89.444 -7607.2 9803.2 -17410 -17410 0.0003905 0.00026668 0.00038097 1.2186e+05 2024-05-08 15:00:56,427 INFO [main.py:798]
{rank 0/128} MD step = 126700 step time: 00:00:00.342862 Performance: 29.286 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 15:02:12,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126700 25340 90.03 -7509.6 9867.4 -17377 -17377 0.00040002 0.00015239 0.00055241 1.2199e+05 2024-05-08 15:02:40,625 INFO [main.py:798]
{rank 0/128} MD step = 126800 step time: 00:00:00.345178 Performance: 29.268 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 15:03:44,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126800 25360 90.154 -7518.3 9881 -17399 -17399 0.00040002 0.00032383 0.00022858 1.2209e+05 2024-05-08 15:04:19,380 INFO [main.py:798]
{rank 0/128} MD step = 126900 step time: 00:00:00.320681 Performance: 29.253 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 15:04:56,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126900 25380 90.159 -7638.7 9881.6 -17520 -17520 0.00026668 7.6195e-05 0.00034288 1.2219e+05 2024-05-08 15:05:31,685 INFO [main.py:798]
{rank 0/128} MD step = 127000 step time: 00:00:00.406782 Performance: 29.248 ns/day 0.821 hours/ns 1.693 steps/s 2024-05-08 15:06:13,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 90.884 -7430 9961 -17391 -17391 0.00030478 0.0003905 0.00043812 1.2227e+05 2024-05-08 15:06:48,403 INFO [main.py:798]
{rank 0/128} MD step = 127100 step time: 00:00:00.285773 Performance: 29.241 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:07:04,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127100 25420 89.275 -7630.8 9784.6 -17415 -17415 0.00027621 0.00034288 0.00045717 1.2241e+05 2024-05-08 15:07:40,806 INFO [main.py:798]
{rank 0/128} MD step = 127200 step time: 00:00:00.280818 Performance: 29.244 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:07:53,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127200 25440 90.69 -7592.1 9939.8 -17532 -17532 0.00038097 0.00030478 0.00054289 1.2249e+05 2024-05-08 15:08:28,560 INFO [main.py:798]
{rank 0/128} MD step = 127300 step time: 00:00:00.325577 Performance: 29.248 ns/day 0.821 hours/ns 1.693 steps/s 2024-05-08 15:09:28,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127300 25460 90.365 -7536.8 9904.1 -17441 -17441 0.00045717 0.00022858 0.00038574 1.2262e+05 2024-05-08 15:10:04,412 INFO [main.py:798]
{rank 0/128} MD step = 127400 step time: 00:00:00.352039 Performance: 29.234 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:10:25,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127400 25480 90.153 -7731.4 9880.9 -17612 -17612 0.00044764 0.00046669 0.00040002 1.227e+05 2024-05-08 15:11:02,080 INFO [main.py:798]
{rank 0/128} MD step = 127500 step time: 00:00:00.340959 Performance: 29.234 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:11:12,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127500 25500 90.72 -7546.2 9943.1 -17489 -17489 0.00030478 0.00026668 0.00045717 1.2279e+05 2024-05-08 15:11:56,705 INFO [main.py:798]
{rank 0/128} MD step = 127600 step time: 00:00:00.362224 Performance: 29.236 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:12:12,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127600 25520 89.717 -7727.5 9833.1 -17561 -17561 0.00015239 0.00014287 0.00040002 1.2288e+05 2024-05-08 15:12:45,692 INFO [main.py:798]
{rank 0/128} MD step = 127700 step time: 00:00:00.375742 Performance: 29.240 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:13:02,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127700 25540 90.012 -7602.6 9865.5 -17468 -17468 0.0003524 0.00013334 0.00040002 1.23e+05 2024-05-08 15:13:34,684 INFO [main.py:798]
{rank 0/128} MD step = 127800 step time: 00:00:00.270050 Performance: 29.244 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:14:17,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 91.056 -7573.3 9979.8 -17553 -17553 0.00026668 0.00025716 0.00041907 1.2305e+05 2024-05-08 15:14:49,550 INFO [main.py:798]
{rank 0/128} MD step = 127900 step time: 00:00:00.354464 Performance: 29.238 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:15:15,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127900 25580 90.188 -7707.5 9884.7 -17592 -17592 0.00030478 0.00022858 0.00034288 1.2316e+05 2024-05-08 15:15:52,935 INFO [main.py:798]
{rank 0/128} MD step = 128000 step time: 00:00:00.395542 Performance: 29.236 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:16:26,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128000 25600 89.669 -7573.8 9827.8 -17402 -17402 0.00030478 0.00028573 0.00051431 1.2332e+05 2024-05-08 15:17:06,227 INFO [main.py:798]
{rank 0/128} MD step = 128100 step time: 00:00:00.282007 Performance: 29.231 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 15:17:34,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128100 25620 89.982 -7555.9 9862.1 -17418 -17418 0.00015239 -9.5243e-06 0.00036193 1.2341e+05 2024-05-08 15:18:09,483 INFO [main.py:798]
{rank 0/128} MD step = 128200 step time: 00:00:00.383485 Performance: 29.229 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 15:18:35,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 90.49 -7584.2 9917.8 -17502 -17502 0.0003524 0.00015239 0.00050479 1.2349e+05 2024-05-08 15:19:10,601 INFO [main.py:798]
{rank 0/128} MD step = 128300 step time: 00:00:00.298653 Performance: 29.228 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 15:20:10,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 88.017 -7891.7 9646.8 -17539 -17539 0.00029525 0.00038097 0.00038097 1.2359e+05 2024-05-08 15:20:44,301 INFO [main.py:798]
{rank 0/128} MD step = 128400 step time: 00:00:00.292679 Performance: 29.215 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 15:21:02,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 89.629 -7683.7 9823.5 -17507 -17507 0.00024763 0.0003143 0.00049527 1.2364e+05 2024-05-08 15:21:37,514 INFO [main.py:798]
{rank 0/128} MD step = 128500 step time: 00:00:00.293021 Performance: 29.217 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 15:22:45,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 90.237 -7675 9890.1 -17565 -17565 0.00040955 0.00017144 0.00041907 1.2376e+05 2024-05-08 15:23:22,103 INFO [main.py:798]
{rank 0/128} MD step = 128600 step time: 00:00:00.326339 Performance: 29.200 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 15:23:58,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 90.519 -7690.8 9921 -17612 -17612 0.00053336 0.00023335 0.00047622 1.2388e+05 2024-05-08 15:24:32,674 INFO [main.py:798]
{rank 0/128} MD step = 128700 step time: 00:00:00.390189 Performance: 29.195 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 15:24:48,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128700 25740 89.209 -7766.9 9777.4 -17544 -17544 0.00015239 0.00033335 0.00043812 1.2398e+05 2024-05-08 15:25:26,586 INFO [main.py:798]
{rank 0/128} MD step = 128800 step time: 00:00:01.826118 Performance: 29.197 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 15:25:47,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128800 25760 89.282 -7669.2 9785.4 -17455 -17455 0.0002524 0.00045717 0.00049527 1.2409e+05 2024-05-08 15:26:20,151 INFO [main.py:798]
{rank 0/128} MD step = 128900 step time: 00:00:00.420372 Performance: 29.199 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 15:26:48,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128900 25780 88.686 -7813 9720.1 -17533 -17533 0.0002143 0.00028573 0.00047622 1.2415e+05 2024-05-08 15:27:45,626 INFO [main.py:798]
{rank 0/128} MD step = 129000 step time: 00:00:00.487414 Performance: 29.189 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 15:28:10,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129000 25800 90.406 -7789.5 9908.6 -17698 -17698 0.00026668 0.00041907 0.00038097 1.2426e+05 2024-05-08 15:28:48,215 INFO [main.py:798]
{rank 0/128} MD step = 129100 step time: 00:00:00.255993 Performance: 29.188 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 15:29:07,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 91.238 -7702.4 9999.8 -17702 -17702 0.00026668 0.00041907 0.00055241 1.2437e+05 2024-05-08 15:29:44,659 INFO [main.py:798]
{rank 0/128} MD step = 129200 step time: 00:00:00.264273 Performance: 29.189 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 15:30:15,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129200 25840 90.546 -7764.2 9923.9 -17688 -17688 0.00013334 0.00026668 0.00038097 1.2449e+05 2024-05-08 15:30:45,183 INFO [main.py:798]
{rank 0/128} MD step = 129300 step time: 00:00:00.337268 Performance: 29.189 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 15:31:45,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129300 25860 92.399 -7660.2 10127 -17787 -17787 0.00030478 0.00030002 0.00053336 1.2458e+05 2024-05-08 15:32:21,053 INFO [main.py:798]
{rank 0/128} MD step = 129400 step time: 00:00:00.324225 Performance: 29.175 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 15:32:40,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129400 25880 89.051 -7971.8 9760.1 -17732 -17732 0.00013334 0.00022858 0.00050479 1.2473e+05 2024-05-08 15:33:14,285 INFO [main.py:798]
{rank 0/128} MD step = 129500 step time: 00:00:00.330661 Performance: 29.177 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 15:33:33,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 88.631 -8138.2 9714.1 -17852 -17852 0.00036193 0.00030478 0.00028573 1.2477e+05 2024-05-08 15:34:08,173 INFO [main.py:798]
{rank 0/128} MD step = 129600 step time: 00:00:00.349653 Performance: 29.179 ns/day 0.823 hours/ns 1.689 steps/s 2024-05-08 15:34:58,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129600 25920 90.059 -7859.6 9870.6 -17730 -17730 0.00037145 0.00038097 0.00045717 1.249e+05 2024-05-08 15:35:34,588 INFO [main.py:798]
{rank 0/128} MD step = 129700 step time: 00:00:00.347976 Performance: 29.169 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 15:36:31,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129700 25940 89.367 -8015 9794.7 -17810 -17810 0.00038097 9.5243e-05 0.00040002 1.2497e+05 2024-05-08 15:36:59,509 INFO [main.py:798]
{rank 0/128} MD step = 129800 step time: 00:00:00.318666 Performance: 29.159 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 15:37:33,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129800 25960 89.723 -8005.6 9833.8 -17839 -17839 0.00032383 0.00015239 0.0004286 1.251e+05 2024-05-08 15:38:05,848 INFO [main.py:798]
{rank 0/128} MD step = 129900 step time: 00:00:00.350850 Performance: 29.156 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 15:38:25,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 89.285 -8037.7 9785.7 -17823 -17823 0.00028573 0.00022858 0.00041907 1.2523e+05 2024-05-08 15:38:59,313 INFO [main.py:798]
{rank 0/128} MD step = 130000 step time: 00:00:00.395628 Performance: 29.158 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 15:39:17,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 88.761 -8083.1 9728.3 -17811 -17811 0.00034288 0.00045717 0.00038097 1.2531e+05 2024-05-08 15:39:49,170 INFO [main.py:798]
{rank 0/128} MD step = 130100 step time: 00:00:00.380317 Performance: 29.162 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 15:40:41,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130100 26020 90.194 -7832.8 9885.4 -17718 -17718 0.00028573 0.00040002 0.00034288 1.2542e+05 2024-05-08 15:41:15,215 INFO [main.py:798]
{rank 0/128} MD step = 130200 step time: 00:00:00.336124 Performance: 29.152 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 15:42:01,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130200 26040 90.156 -7873.6 9881.2 -17755 -17755 0.00040955 0.00030478 0.00038097 1.2549e+05 2024-05-08 15:42:34,833 INFO [main.py:798]
{rank 0/128} MD step = 130300 step time: 00:00:00.360965 Performance: 29.144 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 15:43:03,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130300 26060 90.954 -7855.5 9968.7 -17824 -17824 0.00032383 0.00024763 0.00038097 1.2558e+05 2024-05-08 15:43:38,814 INFO [main.py:798]
{rank 0/128} MD step = 130400 step time: 00:00:00.309047 Performance: 29.142 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 15:44:20,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130400 26080 90.076 -7892.1 9872.4 -17765 -17765 0.00028573 0.00024763 0.00019049 1.2572e+05 2024-05-08 15:44:52,781 INFO [main.py:798]
{rank 0/128} MD step = 130500 step time: 00:00:00.345461 Performance: 29.137 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 15:45:13,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 90.399 -7801.5 9907.8 -17709 -17709 0.00038097 0.00038097 0.00037621 1.2583e+05 2024-05-08 15:45:46,394 INFO [main.py:798]
{rank 0/128} MD step = 130600 step time: 00:00:00.351061 Performance: 29.139 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 15:46:04,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130600 26120 89.172 -7978.3 9773.4 -17752 -17752 0.00030478 0.00030478 0.00045717 1.259e+05 2024-05-08 15:46:37,071 INFO [main.py:798]
{rank 0/128} MD step = 130700 step time: 00:00:00.349164 Performance: 29.142 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 15:47:06,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130700 26140 90.458 -7703.8 9914.3 -17618 -17618 0.00045241 0.00038097 0.00053336 1.2602e+05 2024-05-08 15:47:43,812 INFO [main.py:798]
{rank 0/128} MD step = 130800 step time: 00:00:00.303753 Performance: 29.140 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 15:48:46,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130800 26160 90.307 -7831.5 9897.8 -17729 -17729 0.00026668 0.00043812 0.00041907 1.2613e+05 2024-05-08 15:49:22,159 INFO [main.py:798]
{rank 0/128} MD step = 130900 step time: 00:00:00.307599 Performance: 29.125 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 15:49:50,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130900 26180 89.668 -7991.3 9827.8 -17819 -17819 0.00019049 0.00027621 0.00034288 1.2621e+05 2024-05-08 15:50:20,873 INFO [main.py:798]
{rank 0/128} MD step = 131000 step time: 00:00:00.312785 Performance: 29.125 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 15:50:34,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131000 26200 89.847 -7925.7 9847.3 -17773 -17773 0.00045717 0.00020954 0.00041907 1.2632e+05 2024-05-08 15:51:08,477 INFO [main.py:798]
{rank 0/128} MD step = 131100 step time: 00:00:00.280158 Performance: 29.130 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 15:51:47,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131100 26220 89.673 -7924.1 9828.3 -17752 -17752 0.00038097 0.00028573 0.00044764 1.2646e+05 2024-05-08 15:52:18,560 INFO [main.py:798]
{rank 0/128} MD step = 131200 step time: 00:00:00.315798 Performance: 29.125 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 15:52:56,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131200 26240 89.824 -7812.7 9844.8 -17657 -17657 0.0004286 0.00026668 0.00045717 1.2653e+05 2024-05-08 15:53:29,915 INFO [main.py:798]
{rank 0/128} MD step = 131300 step time: 00:00:00.319129 Performance: 29.121 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 15:53:52,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131300 26260 89.787 -7909.5 9840.8 -17750 -17750 0.00029525 0.0002143 0.00045717 1.2665e+05 2024-05-08 15:54:27,425 INFO [main.py:798]
{rank 0/128} MD step = 131400 step time: 00:00:00.359753 Performance: 29.122 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 15:54:45,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131400 26280 90.923 -7489.5 9965.2 -17455 -17455 0.00041907 0.00032383 0.00038097 1.2677e+05 2024-05-08 15:55:25,824 INFO [main.py:798]
{rank 0/128} MD step = 131500 step time: 00:00:00.331128 Performance: 29.122 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 15:55:57,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 90.935 -7591.3 9966.6 -17558 -17558 0.00045717 0.00019049 0.00041907 1.269e+05 2024-05-08 15:56:32,276 INFO [main.py:798]
{rank 0/128} MD step = 131600 step time: 00:00:00.283904 Performance: 29.119 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 15:56:52,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131600 26320 91.317 -7695.3 10008 -17704 -17704 0.00044764 0.00040955 0.00029525 1.2697e+05 2024-05-08 15:57:26,274 INFO [main.py:798]
{rank 0/128} MD step = 131700 step time: 00:00:00.297463 Performance: 29.121 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 15:57:52,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131700 26340 90.512 -7674.9 9920.2 -17595 -17595 0.00027621 0.00026668 0.00045717 1.2709e+05 2024-05-08 15:58:26,277 INFO [main.py:798]
{rank 0/128} MD step = 131800 step time: 00:00:00.359606 Performance: 29.121 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 15:59:23,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131800 26360 88.393 -8009.4 9688 -17697 -17697 0.00029049 0.00036193 0.00041907 1.2721e+05 2024-05-08 15:59:59,708 INFO [main.py:798]
{rank 0/128} MD step = 131900 step time: 00:00:00.365493 Performance: 29.108 ns/day 0.825 hours/ns 1.685 steps/s 2024-05-08 16:00:16,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131900 26380 90.845 -7868.6 9956.8 -17825 -17825 0.00030478 0.00024763 0.00040002 1.2731e+05 2024-05-08 16:00:47,112 INFO [main.py:798]
{rank 0/128} MD step = 132000 step time: 00:00:00.306912 Performance: 29.113 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 16:01:17,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132000 26400 90.133 -7775.2 9878.7 -17654 -17654 0.00043812 0.00043812 0.00047622 1.2748e+05 2024-05-08 16:01:48,579 INFO [main.py:798]
{rank 0/128} MD step = 132100 step time: 00:00:00.388384 Performance: 29.112 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 16:02:24,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132100 26420 88.922 -7916.9 9745.9 -17663 -17663 0.00015239 0.00028573 0.0003905 1.2755e+05 2024-05-08 16:03:02,104 INFO [main.py:798]
{rank 0/128} MD step = 132200 step time: 00:00:00.291014 Performance: 29.107 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 16:03:38,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132200 26440 88.99 -7965.2 9753.4 -17719 -17719 0.00043812 0.00038097 0.0003524 1.2764e+05 2024-05-08 16:04:14,389 INFO [main.py:798]
{rank 0/128} MD step = 132300 step time: 00:00:00.326471 Performance: 29.102 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 16:04:33,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 90.87 -7793.7 9959.5 -17753 -17753 0.0003524 0.00036193 0.00051431 1.277e+05 2024-05-08 16:05:09,219 INFO [main.py:798]
{rank 0/128} MD step = 132400 step time: 00:00:00.330812 Performance: 29.104 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 16:05:46,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132400 26480 90.978 -7651.7 9971.3 -17623 -17623 0.00029525 0.00053336 0.00053336 1.2784e+05 2024-05-08 16:06:22,105 INFO [main.py:798]
{rank 0/128} MD step = 132500 step time: 00:00:00.279776 Performance: 29.099 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 16:06:48,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132500 26500 88.989 -7927.6 9753.3 -17681 -17681 0.00043812 0.00030478 0.00040002 1.2794e+05 2024-05-08 16:07:25,400 INFO [main.py:798]
{rank 0/128} MD step = 132600 step time: 00:00:00.288960 Performance: 29.097 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 16:08:48,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 88.959 -7950.6 9750 -17701 -17701 0.00030478 0.00032859 0.00045717 1.2803e+05 2024-05-08 16:09:23,822 INFO [main.py:798]
{rank 0/128} MD step = 132700 step time: 00:00:00.267418 Performance: 29.076 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 16:09:55,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132700 26540 89.454 -7899.1 9804.3 -17703 -17703 0.00036193 0.00030478 0.00046669 1.2814e+05 2024-05-08 16:10:40,489 INFO [main.py:798]
{rank 0/128} MD step = 132800 step time: 00:00:00.394108 Performance: 29.069 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 16:11:24,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 89.04 -7987.9 9758.9 -17747 -17747 0.00038574 0.00018096 0.00023811 1.2826e+05 2024-05-08 16:12:01,962 INFO [main.py:798]
{rank 0/128} MD step = 132900 step time: 00:00:00.325237 Performance: 29.061 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 16:12:32,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132900 26580 89.332 -7920.8 9790.9 -17712 -17712 0.00028573 0.00034288 0.00057146 1.2834e+05 2024-05-08 16:13:04,842 INFO [main.py:798]
{rank 0/128} MD step = 133000 step time: 00:00:00.304437 Performance: 29.060 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 16:13:37,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133000 26600 89.446 -7792.2 9803.3 -17596 -17596 0.00025716 0.00034288 0.00046669 1.2846e+05 2024-05-08 16:14:11,581 INFO [main.py:798]
{rank 0/128} MD step = 133100 step time: 00:00:00.365356 Performance: 29.057 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 16:14:38,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133100 26620 89.16 -8019.4 9772.1 -17791 -17791 0.00032383 0.00022858 0.00038097 1.2852e+05 2024-05-08 16:15:11,653 INFO [main.py:798]
{rank 0/128} MD step = 133200 step time: 00:00:00.391056 Performance: 29.057 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 16:15:35,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 89.794 -8177.2 9841.6 -18019 -18019 0.00024763 0.00041907 0.00040002 1.2861e+05 2024-05-08 16:16:11,468 INFO [main.py:798]
{rank 0/128} MD step = 133300 step time: 00:00:00.407359 Performance: 29.057 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 16:18:03,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133300 26660 90.412 -8061.3 9909.3 -17971 -17971 0.00026668 0.00044764 0.00045717 1.2872e+05 2024-05-08 16:18:47,606 INFO [main.py:798]
{rank 0/128} MD step = 133400 step time: 00:00:00.397087 Performance: 29.021 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 16:19:58,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133400 26680 88.858 -8075.8 9739 -17815 -17815 0.00015239 0.00026192 0.00046669 1.2885e+05 2024-05-08 16:20:31,731 INFO [main.py:798]
{rank 0/128} MD step = 133500 step time: 00:00:00.413042 Performance: 29.005 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 16:21:04,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 90.136 -7836 9879 -17715 -17715 0.00047622 0.00024763 0.00040955 1.2897e+05 2024-05-08 16:21:39,830 INFO [main.py:798]
{rank 0/128} MD step = 133600 step time: 00:00:00.432024 Performance: 29.002 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 16:22:07,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133600 26720 91.531 -7843 10032 -17875 -17875 0.00036193 0.00022858 0.00040002 1.2907e+05 2024-05-08 16:22:40,036 INFO [main.py:798]
{rank 0/128} MD step = 133700 step time: 00:00:00.385853 Performance: 29.002 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 16:23:14,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133700 26740 89.559 -8144.7 9815.8 -17961 -17961 0.00040002 0.00030478 0.00029525 1.2915e+05 2024-05-08 16:23:48,695 INFO [main.py:798]
{rank 0/128} MD step = 133800 step time: 00:00:00.337374 Performance: 28.999 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 16:24:29,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133800 26760 90.267 -8130.8 9893.3 -18024 -18024 0.00013334 0.00034288 0.00030478 1.2925e+05 2024-05-08 16:25:08,073 INFO [main.py:798]
{rank 0/128} MD step = 133900 step time: 00:00:00.362008 Performance: 28.991 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 16:25:41,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133900 26780 90.478 -8020 9916.5 -17937 -17937 0.00024763 0.00043812 0.00046669 1.2937e+05 2024-05-08 16:26:14,156 INFO [main.py:798]
{rank 0/128} MD step = 134000 step time: 00:00:00.354751 Performance: 28.989 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 16:26:58,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134000 26800 89.838 -7994.5 9846.3 -17841 -17841 9.5243e-05 0.00049527 0.00038097 1.295e+05 2024-05-08 16:27:33,081 INFO [main.py:798]
{rank 0/128} MD step = 134100 step time: 00:00:00.360099 Performance: 28.982 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 16:28:05,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134100 26820 88.673 -8188.6 9718.7 -17907 -17907 0.0003143 0.00034288 0.00051431 1.2959e+05 2024-05-08 16:28:38,208 INFO [main.py:798]
{rank 0/128} MD step = 134200 step time: 00:00:00.375798 Performance: 28.980 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 16:29:17,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134200 26840 89.714 -8042.5 9832.8 -17875 -17875 0.00032383 0.00060956 0.00034288 1.2971e+05 2024-05-08 16:29:51,795 INFO [main.py:798]
{rank 0/128} MD step = 134300 step time: 00:00:00.372015 Performance: 28.975 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 16:30:09,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134300 26860 88.914 -8208.9 9745.1 -17954 -17954 0.00034288 0.00060956 0.00053813 1.2982e+05 2024-05-08 16:30:43,561 INFO [main.py:798]
{rank 0/128} MD step = 134400 step time: 00:00:00.340532 Performance: 28.978 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 16:32:39,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134400 26880 88.856 -8147 9738.8 -17886 -17886 0.00019049 0.00033811 0.00052384 1.2998e+05 2024-05-08 16:33:16,168 INFO [main.py:798]
{rank 0/128} MD step = 134500 step time: 00:00:00.381581 Performance: 28.944 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:33:54,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 88.837 -8158.1 9736.6 -17895 -17895 0.00032383 0.00028573 0.00042383 1.3006e+05 2024-05-08 16:34:28,997 INFO [main.py:798]
{rank 0/128} MD step = 134600 step time: 00:00:00.336118 Performance: 28.939 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:34:53,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134600 26920 89.437 -8263.3 9802.4 -18066 -18066 0.00024763 0.00028573 0.00038574 1.3013e+05 2024-05-08 16:35:36,295 INFO [main.py:798]
{rank 0/128} MD step = 134700 step time: 00:00:00.384269 Performance: 28.937 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:35:52,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 90.847 -8043.2 9957 -18000 -18000 0.00028573 0.00049527 0.00034288 1.3026e+05 2024-05-08 16:36:27,220 INFO [main.py:798]
{rank 0/128} MD step = 134800 step time: 00:00:00.341560 Performance: 28.940 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:36:43,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134800 26960 89.298 -8129.7 9787.1 -17917 -17917 0.00047622 0.00022858 0.00051431 1.3035e+05 2024-05-08 16:37:18,451 INFO [main.py:798]
{rank 0/128} MD step = 134900 step time: 00:00:00.316262 Performance: 28.943 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:37:32,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134900 26980 89.909 -8119.9 9854.2 -17974 -17974 0.00026668 0.00032859 0.00030478 1.3047e+05 2024-05-08 16:38:11,912 INFO [main.py:798]
{rank 0/128} MD step = 135000 step time: 00:00:00.280158 Performance: 28.945 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:38:32,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135000 27000 89.89 -8173.9 9852 -18026 -18026 0.00032383 0.00023335 0.00037145 1.3056e+05 2024-05-08 16:39:08,405 INFO [main.py:798]
{rank 0/128} MD step = 135100 step time: 00:00:00.350860 Performance: 28.946 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:39:49,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135100 27020 89.076 -8189 9762.9 -17952 -17952 7.6195e-05 0.00022858 0.00041907 1.3066e+05 2024-05-08 16:40:29,780 INFO [main.py:798]
{rank 0/128} MD step = 135200 step time: 00:00:00.363859 Performance: 28.939 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:41:03,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135200 27040 90.286 -8039.9 9895.4 -17935 -17935 0.00022858 0.00024763 0.00043812 1.3078e+05 2024-05-08 16:41:39,652 INFO [main.py:798]
{rank 0/128} MD step = 135300 step time: 00:00:00.384167 Performance: 28.935 ns/day 0.829 hours/ns 1.674 steps/s 2024-05-08 16:41:59,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135300 27060 90.417 -8078.6 9909.9 -17988 -17988 0.00015239 0.00060003 0.00034288 1.3087e+05 2024-05-08 16:42:35,106 INFO [main.py:798]
{rank 0/128} MD step = 135400 step time: 00:00:00.346682 Performance: 28.936 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:42:53,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135400 27080 89.934 -8157.5 9856.9 -18014 -18014 0.00022858 0.00041907 0.00047622 1.31e+05 2024-05-08 16:43:42,932 INFO [main.py:798]
{rank 0/128} MD step = 135500 step time: 00:00:00.280337 Performance: 28.934 ns/day 0.829 hours/ns 1.674 steps/s 2024-05-08 16:44:06,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 88.896 -8180.5 9743.1 -17924 -17924 0.00053336 0.00034288 0.00036193 1.311e+05 2024-05-08 16:44:40,115 INFO [main.py:798]
{rank 0/128} MD step = 135600 step time: 00:00:00.279013 Performance: 28.934 ns/day 0.829 hours/ns 1.674 steps/s 2024-05-08 16:44:59,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135600 27120 90.148 -8068.9 9880.3 -17949 -17949 0.0003905 0.00011429 0.00026668 1.3121e+05 2024-05-08 16:45:51,357 INFO [main.py:798]
{rank 0/128} MD step = 135700 step time: 00:00:00.313279 Performance: 28.930 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 16:46:07,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135700 27140 89.411 -8081.3 9799.6 -17881 -17881 0.00045717 0.00045717 0.00024763 1.3134e+05 2024-05-08 16:46:38,839 INFO [main.py:798]
{rank 0/128} MD step = 135800 step time: 00:00:00.306804 Performance: 28.935 ns/day 0.829 hours/ns 1.674 steps/s 2024-05-08 16:46:59,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135800 27160 90.653 -8018.9 9935.7 -17955 -17955 0.00026668 0.00019049 0.00034288 1.3146e+05 2024-05-08 16:47:34,462 INFO [main.py:798]
{rank 0/128} MD step = 135900 step time: 00:00:00.335795 Performance: 28.936 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:48:00,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135900 27180 89.309 -8114.2 9788.4 -17903 -17903 0.00010477 0.00041907 0.00057146 1.3159e+05 2024-05-08 16:48:35,274 INFO [main.py:798]
{rank 0/128} MD step = 136000 step time: 00:00:00.390659 Performance: 28.936 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 16:49:04,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136000 27200 89.035 -8065.3 9758.4 -17824 -17824 0.00047622 0.00028573 0.00030478 1.3167e+05 2024-05-08 16:49:38,424 INFO [main.py:798]
{rank 0/128} MD step = 136100 step time: 00:00:00.329365 Performance: 28.935 ns/day 0.829 hours/ns 1.674 steps/s 2024-05-08 16:50:12,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136100 27220 88.808 -8087.7 9733.5 -17821 -17821 0.00029525 0.00034288 0.00057146 1.318e+05 2024-05-08 16:50:47,486 INFO [main.py:798]
{rank 0/128} MD step = 136200 step time: 00:00:00.367629 Performance: 28.931 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 16:51:40,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 88.811 -8132.2 9733.8 -17866 -17866 7.6195e-05 0.00030478 0.00041907 1.319e+05 2024-05-08 16:52:11,078 INFO [main.py:798]
{rank 0/128} MD step = 136300 step time: 00:00:00.358025 Performance: 28.923 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 16:52:42,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 90.492 -8108.7 9918 -18027 -18027 0.00034288 0.00030478 0.00045717 1.3199e+05 2024-05-08 16:53:14,754 INFO [main.py:798]
{rank 0/128} MD step = 136400 step time: 00:00:00.376788 Performance: 28.921 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 16:53:44,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136400 27280 91.52 -8071.9 10031 -18103 -18103 0.00030478 0.00038097 0.00049527 1.321e+05 2024-05-08 16:54:21,273 INFO [main.py:798]
{rank 0/128} MD step = 136500 step time: 00:00:00.350062 Performance: 28.919 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 16:55:04,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 90.029 -8277 9867.3 -18144 -18144 0.00027621 0.00041907 0.00040002 1.3216e+05 2024-05-08 16:55:38,368 INFO [main.py:798]
{rank 0/128} MD step = 136600 step time: 00:00:00.972836 Performance: 28.913 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 16:56:19,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 89.85 -8151.9 9847.7 -18000 -18000 0.00032383 0.00034288 0.00053336 1.323e+05 2024-05-08 16:56:54,931 INFO [main.py:798]
{rank 0/128} MD step = 136700 step time: 00:00:00.373149 Performance: 28.907 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 16:57:34,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 91.003 -8107.7 9974.1 -18082 -18082 0.00026668 0.00041907 0.00026668 1.3241e+05 2024-05-08 16:58:07,812 INFO [main.py:798]
{rank 0/128} MD step = 136800 step time: 00:00:00.346673 Performance: 28.902 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 16:58:45,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136800 27360 90.981 -7833.9 9971.6 -17806 -17806 0.00041907 0.00030478 0.00041907 1.3253e+05 2024-05-08 16:59:21,969 INFO [main.py:798]
{rank 0/128} MD step = 136900 step time: 00:00:00.326034 Performance: 28.897 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:00:06,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136900 27380 89.736 -7996.7 9835.2 -17832 -17832 0.00034288 0.00028573 0.00027621 1.3261e+05 2024-05-08 17:00:42,095 INFO [main.py:798]
{rank 0/128} MD step = 137000 step time: 00:00:00.338522 Performance: 28.890 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:01:28,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 90.719 -7964 9942.9 -17907 -17907 0.00034288 1.9049e-05 0.00036193 1.327e+05 2024-05-08 17:02:02,262 INFO [main.py:798]
{rank 0/128} MD step = 137100 step time: 00:00:00.346851 Performance: 28.883 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:02:33,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 89.55 -8065.4 9814.8 -17880 -17880 0.00038097 0.00038097 0.00046669 1.3278e+05 2024-05-08 17:03:08,698 INFO [main.py:798]
{rank 0/128} MD step = 137200 step time: 00:00:00.407188 Performance: 28.881 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:04:13,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137200 27440 91.461 -8010.2 10024 -18034 -18034 0.00038097 0.00056194 0.00032383 1.3286e+05 2024-05-08 17:04:50,212 INFO [main.py:798]
{rank 0/128} MD step = 137300 step time: 00:00:00.380493 Performance: 28.866 ns/day 0.831 hours/ns 1.670 steps/s 2024-05-08 17:05:03,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137300 27460 89.426 -8162.1 9801.2 -17963 -17963 0.00040002 0.00040002 0.00043812 1.3299e+05 2024-05-08 17:05:54,780 INFO [main.py:798]
{rank 0/128} MD step = 137400 step time: 00:00:00.415460 Performance: 28.864 ns/day 0.831 hours/ns 1.670 steps/s 2024-05-08 17:06:25,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137400 27480 88.572 -8271.1 9707.6 -17979 -17979 0.00022858 0.00036193 0.00043812 1.3311e+05 2024-05-08 17:07:06,429 INFO [main.py:798]
{rank 0/128} MD step = 137500 step time: 00:00:00.250036 Performance: 28.860 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:07:47,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137500 27500 90.898 -8001.2 9962.6 -17964 -17964 0.00022858 0.00017144 0.00051431 1.3323e+05 2024-05-08 17:08:18,310 INFO [main.py:798]
{rank 0/128} MD step = 137600 step time: 00:00:00.435620 Performance: 28.856 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:08:37,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137600 27520 88.731 -8383.3 9725 -18108 -18108 7.6195e-05 0.00041907 0.00055241 1.3333e+05 2024-05-08 17:09:10,415 INFO [main.py:798]
{rank 0/128} MD step = 137700 step time: 00:00:00.408130 Performance: 28.859 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:09:30,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137700 27540 89.89 -8195.8 9852.1 -18048 -18048 0.00026668 0.00032383 0.00043812 1.3344e+05 2024-05-08 17:10:02,914 INFO [main.py:798]
{rank 0/128} MD step = 137800 step time: 00:00:00.384574 Performance: 28.861 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:10:52,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137800 27560 89.694 -8310.4 9830.6 -18141 -18141 0.00024287 0.00060956 0.00040002 1.3352e+05 2024-05-08 17:11:26,846 INFO [main.py:798]
{rank 0/128} MD step = 137900 step time: 00:00:00.260888 Performance: 28.853 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:11:38,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 90.023 -8220.7 9866.7 -18087 -18087 0.00019049 0.00017144 0.00045717 1.3366e+05 2024-05-08 17:12:19,090 INFO [main.py:798]
{rank 0/128} MD step = 138000 step time: 00:00:00.365494 Performance: 28.855 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:12:36,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138000 27600 90.577 -8174.8 9927.3 -18102 -18102 0.00028573 0.00026668 0.00028573 1.3375e+05 2024-05-08 17:13:14,612 INFO [main.py:798]
{rank 0/128} MD step = 138100 step time: 00:00:00.402620 Performance: 28.857 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:13:42,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138100 27620 90.291 -8109.8 9896 -18006 -18006 0.00032383 0.00030478 0.00026668 1.3389e+05 2024-05-08 17:14:20,653 INFO [main.py:798]
{rank 0/128} MD step = 138200 step time: 00:00:00.410200 Performance: 28.855 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:14:52,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138200 27640 90.059 -8119.7 9870.5 -17990 -17990 0.00030478 0.00034288 0.00049527 1.3401e+05 2024-05-08 17:15:27,002 INFO [main.py:798]
{rank 0/128} MD step = 138300 step time: 00:00:00.389070 Performance: 28.853 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:16:13,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 90.88 -8109.6 9960.6 -18070 -18070 0.00036193 0.00020954 0.00040002 1.341e+05 2024-05-08 17:16:52,752 INFO [main.py:798]
{rank 0/128} MD step = 138400 step time: 00:00:00.284430 Performance: 28.844 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:18:34,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138400 27680 90.47 -8147.2 9915.7 -18063 -18063 0.00041907 0.00040002 0.00033335 1.3421e+05 2024-05-08 17:19:13,108 INFO [main.py:798]
{rank 0/128} MD step = 138500 step time: 00:00:00.326537 Performance: 28.816 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 17:20:06,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138500 27700 90.738 -8019.3 9945 -17964 -17964 0.00015239 0.00036193 0.00038097 1.3434e+05 2024-05-08 17:20:56,711 INFO [main.py:798]
{rank 0/128} MD step = 138600 step time: 00:00:00.378346 Performance: 28.801 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:21:57,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138600 27720 91.06 -8132.4 9980.3 -18113 -18113 3.8097e-05 0.00022858 0.00051431 1.3443e+05 2024-05-08 17:22:33,545 INFO [main.py:798]
{rank 0/128} MD step = 138700 step time: 00:00:00.416353 Performance: 28.788 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 17:23:38,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138700 27740 89.512 -8182.3 9810.7 -17993 -17993 0.00026668 0.00026668 0.00032383 1.3454e+05 2024-05-08 17:24:14,602 INFO [main.py:798]
{rank 0/128} MD step = 138800 step time: 00:00:00.324410 Performance: 28.774 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:24:33,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138800 27760 88.794 -8385.5 9732 -18117 -18117 0.0003143 0.00032383 0.00043812 1.3462e+05 2024-05-08 17:25:09,023 INFO [main.py:798]
{rank 0/128} MD step = 138900 step time: 00:00:00.326738 Performance: 28.776 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:25:33,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138900 27780 89.956 -8232.3 9859.3 -18092 -18092 0.0001381 0.00022858 0.00038097 1.3471e+05 2024-05-08 17:26:04,736 INFO [main.py:798]
{rank 0/128} MD step = 139000 step time: 00:00:00.380711 Performance: 28.777 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:26:35,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139000 27800 90.764 -8153.2 9947.9 -18101 -18101 0.00014287 3.8097e-05 0.00041907 1.3481e+05 2024-05-08 17:27:12,661 INFO [main.py:798]
{rank 0/128} MD step = 139100 step time: 00:00:00.368963 Performance: 28.774 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:27:30,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139100 27820 90.343 -8128.6 9901.7 -18030 -18030 0.00030478 0.00015239 0.00033335 1.3493e+05 2024-05-08 17:28:06,794 INFO [main.py:798]
{rank 0/128} MD step = 139200 step time: 00:00:00.347490 Performance: 28.776 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:28:24,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139200 27840 88.773 -8199.6 9729.6 -17929 -17929 0.00032383 0.00038097 0.00045717 1.3505e+05 2024-05-08 17:29:03,022 INFO [main.py:798]
{rank 0/128} MD step = 139300 step time: 00:00:00.307079 Performance: 28.778 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:30:16,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 90.377 -8153.5 9905.4 -18059 -18059 0.00030478 0.00020954 0.00038097 1.3514e+05 2024-05-08 17:30:54,174 INFO [main.py:798]
{rank 0/128} MD step = 139400 step time: 00:00:00.294054 Performance: 28.760 ns/day 0.834 hours/ns 1.664 steps/s 2024-05-08 17:32:02,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 90.385 -8051.9 9906.3 -17958 -17958 0.00024763 0.00037145 0.00043812 1.3529e+05 2024-05-08 17:32:36,335 INFO [main.py:798]
{rank 0/128} MD step = 139500 step time: 00:00:00.351753 Performance: 28.746 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 17:32:55,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 89.757 -8190.6 9837.5 -18028 -18028 0.00011429 0.00033335 0.00032383 1.3536e+05 2024-05-08 17:34:00,599 INFO [main.py:798]
{rank 0/128} MD step = 139600 step time: 00:00:00.355268 Performance: 28.737 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:34:31,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 88.766 -8373.9 9728.9 -18103 -18103 0.00019049 0.00028573 0.00038097 1.3546e+05 2024-05-08 17:35:04,739 INFO [main.py:798]
{rank 0/128} MD step = 139700 step time: 00:00:00.383252 Performance: 28.736 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 17:36:17,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139700 27940 89.548 -8413.9 9814.5 -18228 -18228 0.00030478 0.00011429 0.00049527 1.3553e+05 2024-05-08 17:36:54,966 INFO [main.py:798]
{rank 0/128} MD step = 139800 step time: 00:00:00.355557 Performance: 28.719 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 17:38:18,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139800 27960 90.506 -8178.2 9919.6 -18098 -18098 0.00028573 0.00022858 0.00022858 1.3567e+05 2024-05-08 17:38:58,367 INFO [main.py:798]
{rank 0/128} MD step = 139900 step time: 00:00:00.371067 Performance: 28.697 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 17:39:45,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139900 27980 89.879 -8334.6 9850.9 -18186 -18186 0.0003524 0.00022858 0.00057146 1.3576e+05 2024-05-08 17:40:23,685 INFO [main.py:798]
{rank 0/128} MD step = 140000 step time: 00:00:00.374502 Performance: 28.689 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 17:40:50,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 90.003 -8215.2 9864.4 -18080 -18080 0.00032383 0.00022858 0.00039526 1.3587e+05 2024-05-08 17:41:25,656 INFO [main.py:798]
{rank 0/128} MD step = 140100 step time: 00:00:00.410224 Performance: 28.688 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 17:41:51,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140100 28020 89.663 -8338.9 9827.2 -18166 -18166 0.00037621 0.00022858 0.00024763 1.3596e+05 2024-05-08 17:42:33,370 INFO [main.py:798]
{rank 0/128} MD step = 140200 step time: 00:00:00.298135 Performance: 28.686 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 17:42:55,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140200 28040 89.832 -8224.5 9845.7 -18070 -18070 0.00043812 0.00026668 0.00052384 1.3607e+05 2024-05-08 17:43:28,191 INFO [main.py:798]
{rank 0/128} MD step = 140300 step time: 00:00:00.314334 Performance: 28.688 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 17:44:27,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140300 28060 91.713 -8123.7 10052 -18176 -18176 0.00038097 0 0.00026668 1.3616e+05 2024-05-08 17:45:03,416 INFO [main.py:798]
{rank 0/128} MD step = 140400 step time: 00:00:00.320893 Performance: 28.676 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 17:45:54,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140400 28080 89.541 -8287 9813.9 -18101 -18101 0.00030478 0.00041907 0.00030478 1.3626e+05 2024-05-08 17:46:26,602 INFO [main.py:798]
{rank 0/128} MD step = 140500 step time: 00:00:00.356724 Performance: 28.668 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 17:47:07,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 89.126 -8322.5 9768.4 -18091 -18091 0.00032383 0.00013334 0.00049527 1.3636e+05 2024-05-08 17:47:35,436 INFO [main.py:798]
{rank 0/128} MD step = 140600 step time: 00:00:00.261742 Performance: 28.665 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 17:47:56,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140600 28120 90.207 -8167.7 9886.8 -18055 -18055 0.00030478 0.00036193 0.00045717 1.3646e+05 2024-05-08 17:48:30,663 INFO [main.py:798]
{rank 0/128} MD step = 140700 step time: 00:00:00.296738 Performance: 28.667 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 17:48:49,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140700 28140 91.072 -8175.2 9981.6 -18157 -18157 0.00024763 0.00049527 0.00049527 1.3656e+05 2024-05-08 17:49:35,311 INFO [main.py:798]
{rank 0/128} MD step = 140800 step time: 00:00:00.350455 Performance: 28.665 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 17:50:00,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140800 28160 89.786 -8419.4 9840.7 -18260 -18260 0.00028573 0.00028573 0.00045717 1.3664e+05 2024-05-08 17:50:35,694 INFO [main.py:798]
{rank 0/128} MD step = 140900 step time: 00:00:00.342585 Performance: 28.665 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 17:51:04,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140900 28180 89.952 -8265.1 9858.8 -18124 -18124 0.00022858 0.00026668 0.00045717 1.3674e+05 2024-05-08 17:51:38,332 INFO [main.py:798]
{rank 0/128} MD step = 141000 step time: 00:00:00.295316 Performance: 28.664 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 17:52:23,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 89.573 -8364.5 9817.3 -18182 -18182 0.00015239 0.00026668 0.00043812 1.3685e+05 2024-05-08 17:52:59,582 INFO [main.py:798]
{rank 0/128} MD step = 141100 step time: 00:00:00.284010 Performance: 28.657 ns/day 0.837 hours/ns 1.658 steps/s 2024-05-08 17:53:22,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 90.236 -8238.6 9890 -18129 -18129 0.00041907 0.00030002 0.00043812 1.3695e+05 2024-05-08 17:54:00,351 INFO [main.py:798]
{rank 0/128} MD step = 141200 step time: 00:00:00.339454 Performance: 28.657 ns/day 0.837 hours/ns 1.658 steps/s 2024-05-08 17:54:37,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 90.072 -8233.9 9872 -18106 -18106 0.00041907 0.00028573 0.00030478 1.3705e+05 2024-05-08 17:55:13,059 INFO [main.py:798]
{rank 0/128} MD step = 141300 step time: 00:00:00.407890 Performance: 28.653 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 17:55:33,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141300 28260 89.896 -8463.9 9852.8 -18317 -18317 0.00029525 0.00030478 0.0003524 1.3717e+05 2024-05-08 17:56:05,305 INFO [main.py:798]
{rank 0/128} MD step = 141400 step time: 00:00:00.370970 Performance: 28.656 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 17:56:44,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141400 28280 90.958 -8218.5 9969.1 -18188 -18188 0.00022858 0.00032383 0.00030478 1.3726e+05 2024-05-08 17:57:21,587 INFO [main.py:798]
{rank 0/128} MD step = 141500 step time: 00:00:00.313558 Performance: 28.650 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 17:57:45,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141500 28300 91.39 -8199.4 10017 -18216 -18216 0.00022858 0.00034288 0.00023811 1.3737e+05 2024-05-08 17:58:24,303 INFO [main.py:798]
{rank 0/128} MD step = 141600 step time: 00:00:00.296844 Performance: 28.650 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 17:59:08,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141600 28320 90.345 -8308.4 9901.9 -18210 -18210 0.00040955 3.8097e-05 0.00040955 1.3748e+05 2024-05-08 17:59:42,596 INFO [main.py:798]
{rank 0/128} MD step = 141700 step time: 00:00:00.406634 Performance: 28.644 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 18:00:14,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141700 28340 90.892 -8166.2 9961.9 -18128 -18128 0.00022858 0.00026668 0.00049527 1.3758e+05 2024-05-08 18:00:48,705 INFO [main.py:798]
{rank 0/128} MD step = 141800 step time: 00:00:00.404025 Performance: 28.642 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 18:01:36,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141800 28360 91.507 -8072.2 10029 -18102 -18102 0.00028573 0.00022858 0.00032383 1.377e+05 2024-05-08 18:02:12,110 INFO [main.py:798]
{rank 0/128} MD step = 141900 step time: 00:00:00.332046 Performance: 28.634 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:02:31,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 89.167 -8367.3 9772.8 -18140 -18140 0.00028573 0.00013334 0.00053336 1.3777e+05 2024-05-08 18:03:05,296 INFO [main.py:798]
{rank 0/128} MD step = 142000 step time: 00:00:00.318143 Performance: 28.636 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:03:40,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 89.65 -8410.9 9825.8 -18237 -18237 0.00026906 0.0002524 0.00030478 1.3785e+05 2024-05-08 18:04:19,095 INFO [main.py:798]
{rank 0/128} MD step = 142100 step time: 00:00:00.350285 Performance: 28.632 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:04:42,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142100 28420 91.453 -8136.2 10023 -18160 -18160 0.00041907 0.00038097 0.00032383 1.3798e+05 2024-05-08 18:05:22,550 INFO [main.py:798]
{rank 0/128} MD step = 142200 step time: 00:00:00.360107 Performance: 28.631 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:05:44,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142200 28440 90.247 -8449 9891.2 -18340 -18340 0.00036193 0.00042383 0.00040002 1.3805e+05 2024-05-08 18:06:23,941 INFO [main.py:798]
{rank 0/128} MD step = 142300 step time: 00:00:00.306167 Performance: 28.630 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:06:56,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142300 28460 91.012 -8285.4 9975 -18260 -18260 0.00022858 0.00019049 0.00043812 1.3816e+05 2024-05-08 18:07:29,490 INFO [main.py:798]
{rank 0/128} MD step = 142400 step time: 00:00:00.267801 Performance: 28.629 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:07:59,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 88.834 -8689.5 9736.3 -18426 -18426 0.00036193 0.00026668 0.00048574 1.3828e+05 2024-05-08 18:08:30,282 INFO [main.py:798]
{rank 0/128} MD step = 142500 step time: 00:00:00.323754 Performance: 28.629 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:08:48,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 90.539 -8472.7 9923.1 -18396 -18396 0.0003524 0.00026668 0.00022858 1.3838e+05 2024-05-08 18:09:22,767 INFO [main.py:798]
{rank 0/128} MD step = 142600 step time: 00:00:00.427169 Performance: 28.631 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:09:39,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 89.377 -8588 9795.9 -18384 -18384 0.00024763 0.00030478 0.00053336 1.3849e+05 2024-05-08 18:10:18,413 INFO [main.py:798]
{rank 0/128} MD step = 142700 step time: 00:00:00.390073 Performance: 28.633 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:10:57,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142700 28540 90.056 -8595.4 9870.3 -18466 -18466 0.00032383 0.00030478 0.00043812 1.3856e+05 2024-05-08 18:11:32,763 INFO [main.py:798]
{rank 0/128} MD step = 142800 step time: 00:00:00.319087 Performance: 28.628 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:11:50,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142800 28560 90.375 -8530.7 9905.3 -18436 -18436 0.00026668 0.00030478 0.0004905 1.3867e+05 2024-05-08 18:12:26,540 INFO [main.py:798]
{rank 0/128} MD step = 142900 step time: 00:00:00.383761 Performance: 28.630 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:12:51,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142900 28580 89.455 -8577.3 9804.4 -18382 -18382 0.00040002 0.00030478 0.00043812 1.3878e+05 2024-05-08 18:13:24,175 INFO [main.py:798]
{rank 0/128} MD step = 143000 step time: 00:00:00.276514 Performance: 28.631 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:14:12,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143000 28600 88.869 -8749 9740.2 -18489 -18489 0.00038097 0.00015239 0.00040002 1.3888e+05 2024-05-08 18:14:45,116 INFO [main.py:798]
{rank 0/128} MD step = 143100 step time: 00:00:00.382680 Performance: 28.624 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:15:12,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143100 28620 91.034 -8371.8 9977.5 -18349 -18349 0.00019049 0.00038097 0.00049527 1.3898e+05 2024-05-08 18:15:45,085 INFO [main.py:798]
{rank 0/128} MD step = 143200 step time: 00:00:00.375954 Performance: 28.624 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:16:13,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143200 28640 91.174 -8350.7 9992.8 -18343 -18343 0.00022858 0.00026668 0.00025716 1.3905e+05 2024-05-08 18:16:50,041 INFO [main.py:798]
{rank 0/128} MD step = 143300 step time: 00:00:00.335022 Performance: 28.623 ns/day 0.838 hours/ns 1.656 steps/s 2024-05-08 18:17:07,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143300 28660 88.121 -8668.7 9658.2 -18327 -18327 0.00015239 0.00015239 0.00038097 1.3917e+05 2024-05-08 18:17:41,058 INFO [main.py:798]
{rank 0/128} MD step = 143400 step time: 00:00:00.380984 Performance: 28.626 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:17:56,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143400 28680 90.657 -8623.2 9936.1 -18559 -18559 0.00023811 0.00032383 0.00038574 1.3927e+05 2024-05-08 18:18:29,759 INFO [main.py:798]
{rank 0/128} MD step = 143500 step time: 00:00:00.396066 Performance: 28.630 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:18:48,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143500 28700 90.045 -8691.4 9869.1 -18561 -18561 0.00026668 0.00042383 0.00034288 1.3939e+05 2024-05-08 18:19:19,595 INFO [main.py:798]
{rank 0/128} MD step = 143600 step time: 00:00:00.278833 Performance: 28.633 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:19:52,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143600 28720 90.523 -8549.6 9921.5 -18471 -18471 0.00041907 0.00038097 0.00049527 1.3949e+05 2024-05-08 18:20:28,230 INFO [main.py:798]
{rank 0/128} MD step = 143700 step time: 00:00:00.344675 Performance: 28.631 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:20:47,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143700 28740 89.869 -8646.5 9849.7 -18496 -18496 0.00030478 0.00040002 0.00040955 1.396e+05 2024-05-08 18:21:22,350 INFO [main.py:798]
{rank 0/128} MD step = 143800 step time: 00:00:00.362696 Performance: 28.633 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 18:22:49,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143800 28760 88.741 -8723.6 9726.2 -18450 -18450 0.00020954 0.00041907 0.00053336 1.3976e+05 2024-05-08 18:23:22,792 INFO [main.py:798]
{rank 0/128} MD step = 143900 step time: 00:00:00.382130 Performance: 28.613 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 18:23:38,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143900 28780 89.211 -8700.7 9777.7 -18478 -18478 0.00022858 0.0003143 0.00038097 1.3983e+05 2024-05-08 18:24:17,438 INFO [main.py:798]
{rank 0/128} MD step = 144000 step time: 00:00:00.391328 Performance: 28.615 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 18:24:33,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144000 28800 91.683 -8459.4 10049 -18508 -18508 0.00011429 0.00034288 0.00038097 1.3997e+05 2024-05-08 18:25:07,654 INFO [main.py:798]
{rank 0/128} MD step = 144100 step time: 00:00:00.375062 Performance: 28.618 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 18:25:46,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 90.078 -8701.3 9872.7 -18574 -18574 0.00024763 0.00026668 0.00047622 1.4004e+05 2024-05-08 18:26:20,441 INFO [main.py:798]
{rank 0/128} MD step = 144200 step time: 00:00:00.347614 Performance: 28.614 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 18:27:00,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144200 28840 91.28 -8461.7 10004 -18466 -18466 0.00051431 0.00030002 0.00047622 1.4018e+05 2024-05-08 18:27:35,110 INFO [main.py:798]
{rank 0/128} MD step = 144300 step time: 00:00:00.294646 Performance: 28.609 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 18:27:52,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144300 28860 90.349 -8611.3 9902.3 -18514 -18514 0.00019049 0.0003143 0.00026668 1.4027e+05 2024-05-08 18:28:30,471 INFO [main.py:798]
{rank 0/128} MD step = 144400 step time: 00:00:00.309178 Performance: 28.611 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 18:29:42,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144400 28880 89.3 -8809.8 9787.4 -18597 -18597 0.00043812 0.00028573 0.00057146 1.4031e+05 2024-05-08 18:30:17,669 INFO [main.py:798]
{rank 0/128} MD step = 144500 step time: 00:00:00.413190 Performance: 28.596 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 18:30:37,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144500 28900 89.384 -8764.1 9796.6 -18561 -18561 0.00017144 0.00030478 0.00051431 1.4045e+05 2024-05-08 18:31:20,481 INFO [main.py:798]
{rank 0/128} MD step = 144600 step time: 00:00:00.314259 Performance: 28.595 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 18:31:55,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144600 28920 90.007 -8767.3 9864.9 -18632 -18632 0.00029525 0.00028573 0.00041431 1.4056e+05 2024-05-08 18:32:29,742 INFO [main.py:798]
{rank 0/128} MD step = 144700 step time: 00:00:00.383121 Performance: 28.592 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 18:32:57,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144700 28940 89.917 -8566.4 9855 -18421 -18421 0.00034288 0.00041907 0.00038097 1.407e+05 2024-05-08 18:33:29,916 INFO [main.py:798]
{rank 0/128} MD step = 144800 step time: 00:00:00.381556 Performance: 28.592 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 18:33:44,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144800 28960 89.542 -8619.1 9814 -18433 -18433 0.00035716 0.00026668 0.00030478 1.4078e+05 2024-05-08 18:34:20,498 INFO [main.py:798]
{rank 0/128} MD step = 144900 step time: 00:00:00.349769 Performance: 28.595 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 18:35:05,486 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144900 28980 89.905 -8486.3 9853.7 -18340 -18340 0.00028573 0.00026668 0.00045717 1.4088e+05 2024-05-08 18:35:40,650 INFO [main.py:798]
{rank 0/128} MD step = 145000 step time: 00:00:00.380459 Performance: 28.589 ns/day 0.839 hours/ns 1.654 steps/s 2024-05-08 18:36:13,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 88.607 -8662.5 9711.4 -18374 -18374 0.00015239 0.00038097 0.00038097 1.4102e+05 2024-05-08 18:36:43,509 INFO [main.py:798]
{rank 0/128} MD step = 145100 step time: 00:00:00.328951 Performance: 28.588 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 18:37:38,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145100 29020 90.683 -8409.7 9939 -18349 -18349 0.00022858 0.00028573 0.00051431 1.4114e+05 2024-05-08 18:38:10,650 INFO [main.py:798]
{rank 0/128} MD step = 145200 step time: 00:00:00.273282 Performance: 28.579 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 18:38:44,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145200 29040 89.694 -8496 9830.6 -18327 -18327 0.00053336 0.00024763 0.00040955 1.4126e+05 2024-05-08 18:39:16,891 INFO [main.py:798]
{rank 0/128} MD step = 145300 step time: 00:00:00.324201 Performance: 28.578 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 18:39:48,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145300 29060 90.279 -8459.1 9894.7 -18354 -18354 0.00034288 0.00024763 0.00038097 1.4135e+05 2024-05-08 18:40:20,528 INFO [main.py:798]
{rank 0/128} MD step = 145400 step time: 00:00:00.333282 Performance: 28.577 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 18:40:48,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145400 29080 90.426 -8564.9 9910.8 -18476 -18476 0.00036193 0.00036193 0.00029525 1.4147e+05 2024-05-08 18:41:28,932 INFO [main.py:798]
{rank 0/128} MD step = 145500 step time: 00:00:00.348002 Performance: 28.574 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 18:42:36,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145500 29100 90.232 -8598.7 9889.6 -18488 -18488 0.00028573 0.00038097 0.00041907 1.4157e+05 2024-05-08 18:43:04,728 INFO [main.py:798]
{rank 0/128} MD step = 145600 step time: 00:00:00.322281 Performance: 28.562 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 18:43:26,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145600 29120 90.399 -8613.1 9907.9 -18521 -18521 0.00024763 0.00036193 0.00034288 1.4168e+05 2024-05-08 18:43:59,440 INFO [main.py:798]
{rank 0/128} MD step = 145700 step time: 00:00:00.326921 Performance: 28.564 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 18:44:14,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145700 29140 91.254 -8519.1 10002 -18521 -18521 0.00030478 0.00029525 0.00049527 1.4177e+05 2024-05-08 18:44:46,638 INFO [main.py:798]
{rank 0/128} MD step = 145800 step time: 00:00:00.320073 Performance: 28.569 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 18:45:33,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145800 29160 90.285 -8517.3 9895.4 -18413 -18413 0.00043812 0.00030478 0.00045717 1.4187e+05 2024-05-08 18:46:08,957 INFO [main.py:798]
{rank 0/128} MD step = 145900 step time: 00:00:00.326577 Performance: 28.562 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 18:46:24,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145900 29180 90.673 -8555.8 9937.9 -18494 -18494 0.00038097 0.00022858 0.00060956 1.4201e+05 2024-05-08 18:47:00,276 INFO [main.py:798]
{rank 0/128} MD step = 146000 step time: 00:00:00.302659 Performance: 28.565 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 18:47:32,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146000 29200 89.367 -8618.9 9794.7 -18414 -18414 0.00020001 0.00034288 0.00033811 1.421e+05 2024-05-08 18:48:07,184 INFO [main.py:798]
{rank 0/128} MD step = 146100 step time: 00:00:00.293502 Performance: 28.563 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 18:48:32,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146100 29220 89.572 -8681.6 9817.2 -18499 -18499 0.0003905 0.00051431 0.00026668 1.4221e+05 2024-05-08 18:49:05,135 INFO [main.py:798]
{rank 0/128} MD step = 146200 step time: 00:00:00.338473 Performance: 28.563 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 18:49:48,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146200 29240 88.535 -8722.6 9703.5 -18426 -18426 0.00045717 0.00049527 0.00036193 1.4234e+05 2024-05-08 18:50:23,749 INFO [main.py:798]
{rank 0/128} MD step = 146300 step time: 00:00:00.336702 Performance: 28.557 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 18:51:00,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146300 29260 89.656 -8554.1 9826.5 -18381 -18381 0.00038097 0.00034288 0.00057146 1.4246e+05 2024-05-08 18:51:35,522 INFO [main.py:798]
{rank 0/128} MD step = 146400 step time: 00:00:00.392736 Performance: 28.554 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 18:52:34,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146400 29280 89.307 -8655.2 9788.1 -18443 -18443 0.00022858 0.00049527 0.00030478 1.4255e+05 2024-05-08 18:53:06,795 INFO [main.py:798]
{rank 0/128} MD step = 146500 step time: 00:00:00.292298 Performance: 28.544 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 18:54:20,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146500 29300 91.583 -8472.4 10038 -18510 -18510 0.00038097 0.00032383 0.00040002 1.4264e+05 2024-05-08 18:54:54,355 INFO [main.py:798]
{rank 0/128} MD step = 146600 step time: 00:00:00.302207 Performance: 28.529 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 18:55:17,818 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146600 29320 89.316 -8607.8 9789.2 -18397 -18397 0.0003143 0.0003905 0.00033811 1.4277e+05 2024-05-08 18:55:53,912 INFO [main.py:798]
{rank 0/128} MD step = 146700 step time: 00:00:00.375366 Performance: 28.529 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 18:56:17,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 90.114 -8714.9 9876.7 -18592 -18592 0.00027621 0.00026668 0.00045717 1.4287e+05 2024-05-08 18:57:10,348 INFO [main.py:798]
{rank 0/128} MD step = 146800 step time: 00:00:00.377122 Performance: 28.524 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 18:57:41,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146800 29360 90.143 -8824.1 9879.8 -18704 -18704 0.00033335 0.00017144 0.00062861 1.4297e+05 2024-05-08 18:58:15,346 INFO [main.py:798]
{rank 0/128} MD step = 146900 step time: 00:00:00.264513 Performance: 28.523 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 18:58:42,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146900 29380 88.497 -8809 9699.3 -18508 -18508 0.00041907 0.00033335 0.00038097 1.4307e+05 2024-05-08 18:59:14,301 INFO [main.py:798]
{rank 0/128} MD step = 147000 step time: 00:00:00.327378 Performance: 28.523 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 18:59:46,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 88.633 -8888.5 9714.3 -18603 -18603 0.00034288 0.00013334 0.00045717 1.4318e+05 2024-05-08 19:00:20,639 INFO [main.py:798]
{rank 0/128} MD step = 147100 step time: 00:00:00.342912 Performance: 28.521 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 19:01:02,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 90.182 -8619.1 9884.1 -18503 -18503 0.00020954 7.6195e-05 0.00041907 1.4328e+05 2024-05-08 19:01:36,917 INFO [main.py:798]
{rank 0/128} MD step = 147200 step time: 00:00:00.319195 Performance: 28.516 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 19:01:56,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147200 29440 91.266 -8428.7 10003 -18432 -18432 0.00034288 0.00030478 0.0004286 1.4341e+05 2024-05-08 19:02:29,158 INFO [main.py:798]
{rank 0/128} MD step = 147300 step time: 00:00:00.347840 Performance: 28.519 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 19:02:45,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147300 29460 90.208 -8753.1 9886.9 -18640 -18640 0.00040002 0.00038097 0.00041907 1.4351e+05 2024-05-08 19:03:21,839 INFO [main.py:798]
{rank 0/128} MD step = 147400 step time: 00:00:00.293317 Performance: 28.522 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 19:03:53,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147400 29480 91.212 -8747.1 9997 -18744 -18744 0.00032859 0.0003905 0.00030954 1.436e+05 2024-05-08 19:04:33,281 INFO [main.py:798]
{rank 0/128} MD step = 147500 step time: 00:00:00.348205 Performance: 28.518 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 19:05:36,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 88.995 -9015.7 9753.9 -18770 -18770 0.00028573 0.00047622 0.00053336 1.437e+05 2024-05-08 19:06:11,729 INFO [main.py:798]
{rank 0/128} MD step = 147600 step time: 00:00:00.354498 Performance: 28.506 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 19:06:40,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147600 29520 90.624 -8920.3 9932.5 -18853 -18853 0.00020954 0.00041907 0.00033811 1.4381e+05 2024-05-08 19:07:15,638 INFO [main.py:798]
{rank 0/128} MD step = 147700 step time: 00:00:00.343669 Performance: 28.505 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 19:07:56,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 89.114 -9094.1 9767 -18861 -18861 0.00033335 0.00041907 0.00045717 1.4391e+05 2024-05-08 19:08:30,575 INFO [main.py:798]
{rank 0/128} MD step = 147800 step time: 00:00:00.362277 Performance: 28.500 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 19:08:50,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147800 29560 89.192 -8938 9775.5 -18714 -18714 0.00038097 0.00034288 0.00032383 1.4399e+05 2024-05-08 19:09:45,888 INFO [main.py:798]
{rank 0/128} MD step = 147900 step time: 00:00:00.370202 Performance: 28.496 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 19:10:06,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 89.27 -8789.4 9784.1 -18574 -18574 0.00030478 0.00024763 0.00034288 1.4415e+05 2024-05-08 19:10:39,657 INFO [main.py:798]
{rank 0/128} MD step = 148000 step time: 00:00:00.348937 Performance: 28.498 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 19:11:19,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148000 29600 90.467 -8815.1 9915.3 -18730 -18730 0.00041907 0.00028573 0.00038097 1.4419e+05 2024-05-08 19:11:53,171 INFO [main.py:798]
{rank 0/128} MD step = 148100 step time: 00:00:00.325656 Performance: 28.494 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 19:12:28,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148100 29620 89.515 -9042.5 9811 -18853 -18853 0.00022858 0.0003905 0.00041907 1.4433e+05 2024-05-08 19:13:02,372 INFO [main.py:798]
{rank 0/128} MD step = 148200 step time: 00:00:00.352112 Performance: 28.491 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 19:13:37,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148200 29640 89.854 -8909.2 9848.1 -18757 -18757 0.00026668 0.00024763 0.00049527 1.4445e+05 2024-05-08 19:14:07,979 INFO [main.py:798]
{rank 0/128} MD step = 148300 step time: 00:00:00.321851 Performance: 28.490 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 19:14:31,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148300 29660 89.761 -8976.2 9837.9 -18814 -18814 0.00030478 0.00036193 0.00036193 1.4455e+05 2024-05-08 19:15:09,580 INFO [main.py:798]
{rank 0/128} MD step = 148400 step time: 00:00:00.316862 Performance: 28.489 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 19:16:18,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 90.556 -8927.5 9925.1 -18853 -18853 0.00026668 0.0003905 0.00041431 1.4466e+05 2024-05-08 19:16:53,826 INFO [main.py:798]
{rank 0/128} MD step = 148500 step time: 00:00:00.327972 Performance: 28.475 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 19:17:17,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 89.394 -8867.4 9797.7 -18665 -18665 0.00030478 0.00022858 0.00030478 1.4479e+05 2024-05-08 19:17:55,284 INFO [main.py:798]
{rank 0/128} MD step = 148600 step time: 00:00:00.326559 Performance: 28.475 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 19:18:26,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148600 29720 88.912 -8950.5 9744.9 -18695 -18695 0.00030478 0.00034288 0.00041907 1.4489e+05 2024-05-08 19:19:03,070 INFO [main.py:798]
{rank 0/128} MD step = 148700 step time: 00:00:00.363406 Performance: 28.473 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 19:19:43,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148700 29740 90.552 -8795.4 9924.6 -18720 -18720 0.00026668 0.00027621 0.00053336 1.4501e+05 2024-05-08 19:20:19,470 INFO [main.py:798]
{rank 0/128} MD step = 148800 step time: 00:00:00.359014 Performance: 28.468 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 19:21:02,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148800 29760 89.438 -8974.6 9802.5 -18777 -18777 0.00038097 0.00030478 0.00045717 1.4511e+05 2024-05-08 19:21:36,004 INFO [main.py:798]
{rank 0/128} MD step = 148900 step time: 00:00:00.404813 Performance: 28.463 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 19:22:12,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148900 29780 90.169 -8817.9 9882.6 -18701 -18701 0.0002143 0.00027621 0.00038097 1.4522e+05 2024-05-08 19:22:49,480 INFO [main.py:798]
{rank 0/128} MD step = 149000 step time: 00:00:00.376683 Performance: 28.459 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 19:23:14,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149000 29800 90.299 -8645.5 9896.9 -18542 -18542 0.00030478 0.00026668 0.00053336 1.453e+05 2024-05-08 19:23:50,544 INFO [main.py:798]
{rank 0/128} MD step = 149100 step time: 00:00:00.326331 Performance: 28.459 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 19:24:23,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149100 29820 89.625 -8701.3 9823 -18524 -18524 0.00034288 0.00025716 0.00048574 1.4541e+05 2024-05-08 19:24:57,242 INFO [main.py:798]
{rank 0/128} MD step = 149200 step time: 00:00:00.316803 Performance: 28.457 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 19:25:32,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149200 29840 90.506 -8626.1 9919.5 -18546 -18546 0.00042383 0.00049527 0.00026668 1.4553e+05 2024-05-08 19:26:11,422 INFO [main.py:798]
{rank 0/128} MD step = 149300 step time: 00:00:00.399361 Performance: 28.453 ns/day 0.844 hours/ns 1.647 steps/s 2024-05-08 19:26:36,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149300 29860 90.119 -8792.6 9877.2 -18670 -18670 0.00015239 0.00030002 0.00051431 1.456e+05 2024-05-08 19:27:13,261 INFO [main.py:798]
{rank 0/128} MD step = 149400 step time: 00:00:00.287837 Performance: 28.452 ns/day 0.844 hours/ns 1.647 steps/s 2024-05-08 19:27:36,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149400 29880 90.865 -8529.9 9958.9 -18489 -18489 0.00053336 0.00029525 0.0006667 1.4574e+05 2024-05-08 19:28:11,682 INFO [main.py:798]
{rank 0/128} MD step = 149500 step time: 00:00:00.258988 Performance: 28.453 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 19:28:46,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 89.264 -8682.4 9783.4 -18466 -18466 0.00026668 0.00027621 0.00045717 1.4583e+05 2024-05-08 19:29:18,688 INFO [main.py:798]
{rank 0/128} MD step = 149600 step time: 00:00:00.306618 Performance: 28.451 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:29:42,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149600 29920 90.117 -8595.5 9876.9 -18472 -18472 0.00030478 0.00028573 0.0004286 1.4594e+05 2024-05-08 19:30:14,355 INFO [main.py:798]
{rank 0/128} MD step = 149700 step time: 00:00:00.302342 Performance: 28.453 ns/day 0.844 hours/ns 1.647 steps/s 2024-05-08 19:31:04,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149700 29940 88.64 -8827.1 9715.1 -18542 -18542 0.00026668 0.00023335 0.00038097 1.4604e+05 2024-05-08 19:31:36,187 INFO [main.py:798]
{rank 0/128} MD step = 149800 step time: 00:00:00.332386 Performance: 28.446 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:32:09,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149800 29960 89.632 -8692.8 9823.8 -18517 -18517 0.00038097 0.00053336 0.00043812 1.4618e+05 2024-05-08 19:32:48,359 INFO [main.py:798]
{rank 0/128} MD step = 149900 step time: 00:00:00.301244 Performance: 28.443 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:33:14,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149900 29980 90.489 -8665.1 9917.7 -18583 -18583 0.00049527 0.00043812 0.00036193 1.4629e+05 2024-05-08 19:33:48,123 INFO [main.py:798]
{rank 0/128} MD step = 150000 step time: 00:00:00.358328 Performance: 28.443 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:34:07,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150000 30000 89.803 -8540 9842.5 -18383 -18383 0.00029525 0.00024763 0.00024763 1.4641e+05 2024-05-08 19:34:40,481 INFO [main.py:798]
{rank 0/128} MD step = 150100 step time: 00:00:00.421485 Performance: 28.446 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:35:01,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150100 30020 89.962 -8681.2 9860 -18541 -18541 0.00036193 0.00045717 0.00023811 1.4649e+05 2024-05-08 19:35:36,102 INFO [main.py:798]
{rank 0/128} MD step = 150200 step time: 00:00:00.348093 Performance: 28.447 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:35:56,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150200 30040 89.518 -8678.2 9811.3 -18490 -18490 0.00024763 0.00034288 0.00043812 1.4663e+05 2024-05-08 19:36:30,950 INFO [main.py:798]
{rank 0/128} MD step = 150300 step time: 00:00:00.360876 Performance: 28.449 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:36:56,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 89.888 -8477.4 9851.9 -18329 -18329 0.0004286 0.00019049 0.00034288 1.4675e+05 2024-05-08 19:37:31,032 INFO [main.py:798]
{rank 0/128} MD step = 150400 step time: 00:00:00.358892 Performance: 28.449 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:37:53,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150400 30080 89.536 -8647.5 9813.3 -18461 -18461 0.00030478 0.00022858 0.00026668 1.4689e+05 2024-05-08 19:38:25,540 INFO [main.py:798]
{rank 0/128} MD step = 150500 step time: 00:00:00.309176 Performance: 28.451 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:39:29,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150500 30100 90.28 -8520.3 9894.8 -18415 -18415 0.00026668 0.00022858 0.00041907 1.47e+05 2024-05-08 19:39:59,086 INFO [main.py:798]
{rank 0/128} MD step = 150600 step time: 00:00:00.330779 Performance: 28.441 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:40:39,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150600 30120 91.138 -8445.8 9988.9 -18435 -18435 0.00034288 0.00024763 0.00036193 1.471e+05 2024-05-08 19:41:16,270 INFO [main.py:798]
{rank 0/128} MD step = 150700 step time: 00:00:00.327118 Performance: 28.436 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 19:41:51,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 89.477 -8580.7 9806.8 -18388 -18388 0.00047622 0.00032383 0.00057146 1.4719e+05 2024-05-08 19:42:25,306 INFO [main.py:798]
{rank 0/128} MD step = 150800 step time: 00:00:00.324929 Performance: 28.433 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 19:43:10,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150800 30160 90.114 -8501.3 9876.6 -18378 -18378 0.00024763 0.00034288 0.00039526 1.4727e+05 2024-05-08 19:43:46,832 INFO [main.py:798]
{rank 0/128} MD step = 150900 step time: 00:00:00.300855 Performance: 28.427 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 19:44:12,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150900 30180 90.308 -8383.4 9897.8 -18281 -18281 0.00018096 0.00040002 0.00047622 1.4738e+05 2024-05-08 19:44:43,557 INFO [main.py:798]
{rank 0/128} MD step = 151000 step time: 00:00:00.354297 Performance: 28.428 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 19:45:02,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 90.538 -8404.9 9923.1 -18328 -18328 0.00019049 0.00045717 0.00030478 1.475e+05 2024-05-08 19:45:37,996 INFO [main.py:798]
{rank 0/128} MD step = 151100 step time: 00:00:00.399367 Performance: 28.430 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 19:46:08,763 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151100 30220 90.385 -8310.8 9906.3 -18217 -18217 0.00043812 9.5243e-05 0.00053336 1.4759e+05 2024-05-08 19:46:42,286 INFO [main.py:798]
{rank 0/128} MD step = 151200 step time: 00:00:00.332617 Performance: 28.429 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 19:47:40,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151200 30240 90.389 -8416.9 9906.7 -18324 -18324 0.00024763 0.00028573 0.00034288 1.4765e+05 2024-05-08 19:48:12,322 INFO [main.py:798]
{rank 0/128} MD step = 151300 step time: 00:00:00.295638 Performance: 28.420 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 19:49:30,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151300 30260 90.295 -8328.6 9896.5 -18225 -18225 0.00026668 0.00030478 0.00051431 1.4776e+05 2024-05-08 19:50:06,841 INFO [main.py:798]
{rank 0/128} MD step = 151400 step time: 00:00:00.324447 Performance: 28.403 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 19:51:02,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151400 30280 90.94 -8391 9967.2 -18358 -18358 0.00028573 0.00024763 0.00045717 1.4788e+05 2024-05-08 19:51:36,370 INFO [main.py:798]
{rank 0/128} MD step = 151500 step time: 00:00:00.418660 Performance: 28.395 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 19:52:16,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 89.823 -8547.7 9844.7 -18392 -18392 0.00030478 0.00049527 0.00038097 1.4799e+05 2024-05-08 19:52:51,953 INFO [main.py:798]
{rank 0/128} MD step = 151600 step time: 00:00:00.278701 Performance: 28.390 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 19:53:15,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151600 30320 90.737 -8388.6 9944.9 -18333 -18333 0.00041907 0.00036193 0.00034288 1.4809e+05 2024-05-08 19:53:53,262 INFO [main.py:798]
{rank 0/128} MD step = 151700 step time: 00:00:00.374406 Performance: 28.390 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 19:54:33,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151700 30340 90.964 -8440.2 9969.8 -18410 -18410 0.00020001 0.00049527 0.00049527 1.4815e+05 2024-05-08 19:55:10,834 INFO [main.py:798]
{rank 0/128} MD step = 151800 step time: 00:00:00.347783 Performance: 28.385 ns/day 0.846 hours/ns 1.643 steps/s 2024-05-08 19:55:44,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151800 30360 89.333 -8553.4 9791 -18344 -18344 0.00033335 0.00024763 0.00040002 1.483e+05 2024-05-08 19:56:18,756 INFO [main.py:798]
{rank 0/128} MD step = 151900 step time: 00:00:00.314086 Performance: 28.383 ns/day 0.846 hours/ns 1.643 steps/s 2024-05-08 19:56:51,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 90.45 -8503.9 9913.4 -18417 -18417 0.00038097 0.00049527 0.00034288 1.484e+05 2024-05-08 19:57:25,060 INFO [main.py:798]
{rank 0/128} MD step = 152000 step time: 00:00:00.400995 Performance: 28.381 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 19:57:51,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 91.058 -8477.4 9980.1 -18457 -18457 0.00036193 0.00057146 0.00041907 1.4847e+05 2024-05-08 19:58:24,631 INFO [main.py:798]
{rank 0/128} MD step = 152100 step time: 00:00:00.331592 Performance: 28.381 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 19:58:52,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152100 30420 90.1 -8608 9875.1 -18483 -18483 0.00038097 0.00038097 0.00049527 1.486e+05 2024-05-08 19:59:25,513 INFO [main.py:798]
{rank 0/128} MD step = 152200 step time: 00:00:00.358355 Performance: 28.381 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 19:59:59,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152200 30440 89.017 -8869.3 9756.3 -18626 -18626 0.00038097 0.00019049 0.00045717 1.4869e+05 2024-05-08 20:00:32,457 INFO [main.py:798]
{rank 0/128} MD step = 152300 step time: 00:00:00.315650 Performance: 28.379 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 20:01:04,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152300 30460 89.81 -8734.7 9843.3 -18578 -18578 0.00030478 0.00019049 0.00047622 1.4879e+05 2024-05-08 20:01:33,009 INFO [main.py:798]
{rank 0/128} MD step = 152400 step time: 00:00:00.323318 Performance: 28.380 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 20:01:51,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152400 30480 88.807 -8884.9 9733.3 -18618 -18618 0.00028573 0.00032383 0.0003905 1.4891e+05 2024-05-08 20:02:29,385 INFO [main.py:798]
{rank 0/128} MD step = 152500 step time: 00:00:00.322461 Performance: 28.381 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 20:02:57,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152500 30500 90.661 -8512.6 9936.6 -18449 -18449 0.00034288 0.00011429 0.00032383 1.4906e+05 2024-05-08 20:03:36,203 INFO [main.py:798]
{rank 0/128} MD step = 152600 step time: 00:00:00.276298 Performance: 28.379 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 20:04:54,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152600 30520 89.079 -8718.2 9763.2 -18481 -18481 0.00022858 0.00026668 0.00034288 1.4919e+05 2024-05-08 20:05:29,322 INFO [main.py:798]
{rank 0/128} MD step = 152700 step time: 00:00:00.279216 Performance: 28.363 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 20:06:05,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 90.81 -8629.9 9952.9 -18583 -18583 0.00011429 0.00020954 0.00038097 1.4929e+05 2024-05-08 20:06:41,628 INFO [main.py:798]
{rank 0/128} MD step = 152800 step time: 00:00:00.351529 Performance: 28.360 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 20:07:05,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152800 30560 90.24 -8609.7 9890.5 -18500 -18500 0.00022858 0.00030478 0.00030478 1.4941e+05 2024-05-08 20:07:38,918 INFO [main.py:798]
{rank 0/128} MD step = 152900 step time: 00:00:00.306083 Performance: 28.361 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 20:08:17,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152900 30580 88.567 -8646.5 9707.1 -18354 -18354 0.0003524 0.0003524 0.00038097 1.4951e+05 2024-05-08 20:08:52,692 INFO [main.py:798]
{rank 0/128} MD step = 153000 step time: 00:00:00.322990 Performance: 28.357 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 20:09:56,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153000 30600 87.958 -8836.9 9640.3 -18477 -18477 0.00013334 0.00032383 0.00049527 1.4961e+05 2024-05-08 20:10:33,719 INFO [main.py:798]
{rank 0/128} MD step = 153100 step time: 00:00:00.427334 Performance: 28.345 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:10:50,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153100 30620 91.227 -8285.5 9998.6 -18284 -18284 0.00041907 0.00051431 0.00032383 1.4975e+05 2024-05-08 20:11:46,213 INFO [main.py:798]
{rank 0/128} MD step = 153200 step time: 00:00:00.299346 Performance: 28.341 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:12:08,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153200 30640 89.188 -8540.5 9775.1 -18316 -18316 0.00023811 0.00043812 0.00040002 1.4984e+05 2024-05-08 20:12:41,011 INFO [main.py:798]
{rank 0/128} MD step = 153300 step time: 00:00:00.378340 Performance: 28.343 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:13:04,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153300 30660 90.563 -8496.7 9925.8 -18423 -18423 0.00045717 0.00031668 0.00037145 1.4995e+05 2024-05-08 20:13:38,059 INFO [main.py:798]
{rank 0/128} MD step = 153400 step time: 00:00:00.364123 Performance: 28.344 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:14:02,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153400 30680 89.306 -8633.6 9788 -18422 -18422 0.00045717 0.00015239 0.00040002 1.5006e+05 2024-05-08 20:14:39,316 INFO [main.py:798]
{rank 0/128} MD step = 153500 step time: 00:00:00.319831 Performance: 28.344 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:14:58,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 90.672 -8425.5 9937.8 -18363 -18363 0.00023811 0.00022858 0.00049527 1.5015e+05 2024-05-08 20:15:39,255 INFO [main.py:798]
{rank 0/128} MD step = 153600 step time: 00:00:00.343443 Performance: 28.345 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:16:13,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153600 30720 88.683 -8457.1 9719.8 -18177 -18177 0.00030478 0.00038097 0.00051431 1.503e+05 2024-05-08 20:16:48,886 INFO [main.py:798]
{rank 0/128} MD step = 153700 step time: 00:00:00.430724 Performance: 28.342 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:17:17,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153700 30740 89.632 -8442.8 9823.8 -18267 -18267 0.00030478 0.00038097 0.00053336 1.5038e+05 2024-05-08 20:17:53,414 INFO [main.py:798]
{rank 0/128} MD step = 153800 step time: 00:00:00.335721 Performance: 28.341 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:18:21,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153800 30760 88.534 -8482.1 9703.5 -18186 -18186 5.7146e-05 0.00030478 0.00053336 1.5051e+05 2024-05-08 20:18:54,633 INFO [main.py:798]
{rank 0/128} MD step = 153900 step time: 00:00:00.430816 Performance: 28.341 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:19:25,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153900 30780 88.708 -8576.3 9722.5 -18299 -18299 0.00030478 7.6195e-05 0.00053336 1.506e+05 2024-05-08 20:19:59,671 INFO [main.py:798]
{rank 0/128} MD step = 154000 step time: 00:00:00.395989 Performance: 28.340 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:20:37,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 89.949 -8437 9858.6 -18296 -18296 0.00022858 0.00024763 0.00031907 1.5068e+05 2024-05-08 20:21:11,605 INFO [main.py:798]
{rank 0/128} MD step = 154100 step time: 00:00:00.289657 Performance: 28.336 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:21:42,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154100 30820 90.048 -8467.6 9869.4 -18337 -18337 0.00028573 0.00028573 0.00050479 1.5081e+05 2024-05-08 20:22:17,389 INFO [main.py:798]
{rank 0/128} MD step = 154200 step time: 00:00:00.366630 Performance: 28.335 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:22:53,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154200 30840 89.699 -8738.8 9831.1 -18570 -18570 0.00028573 0.00021906 0.00060956 1.5091e+05 2024-05-08 20:23:30,064 INFO [main.py:798]
{rank 0/128} MD step = 154300 step time: 00:00:00.322839 Performance: 28.331 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:24:01,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154300 30860 91.329 -8269.6 10010 -18279 -18279 0.00034288 0.00036193 0.00038097 1.5107e+05 2024-05-08 20:24:36,099 INFO [main.py:798]
{rank 0/128} MD step = 154400 step time: 00:00:00.292326 Performance: 28.330 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 20:25:08,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154400 30880 90.203 -8547 9886.4 -18433 -18433 0.00012382 0.00026668 0.00040955 1.5118e+05 2024-05-08 20:25:43,954 INFO [main.py:798]
{rank 0/128} MD step = 154500 step time: 00:00:00.341375 Performance: 28.328 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 20:26:01,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 89.638 -8665.4 9824.5 -18490 -18490 0.00030478 0.00030478 0.00030478 1.5125e+05 2024-05-08 20:26:33,559 INFO [main.py:798]
{rank 0/128} MD step = 154600 step time: 00:00:00.354507 Performance: 28.331 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 20:27:51,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 89.599 -8729 9820.2 -18549 -18549 0.00026668 0.00030478 0.00064766 1.5134e+05 2024-05-08 20:28:26,165 INFO [main.py:798]
{rank 0/128} MD step = 154700 step time: 00:00:00.347121 Performance: 28.316 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 20:28:46,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154700 30940 91.716 -8344.6 10052 -18397 -18397 0.00024763 0.00021906 0.0003143 1.5147e+05 2024-05-08 20:29:21,304 INFO [main.py:798]
{rank 0/128} MD step = 154800 step time: 00:00:00.294484 Performance: 28.317 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 20:29:58,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154800 30960 90.23 -8590.3 9889.3 -18480 -18480 0.00036193 0.00020954 0.00047622 1.5156e+05 2024-05-08 20:30:31,234 INFO [main.py:798]
{rank 0/128} MD step = 154900 step time: 00:00:00.348294 Performance: 28.315 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 20:30:50,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 91.2 -8541.4 9995.7 -18537 -18537 0.00023811 0.00022858 0.00041907 1.5169e+05 2024-05-08 20:31:23,733 INFO [main.py:798]
{rank 0/128} MD step = 155000 step time: 00:00:00.356794 Performance: 28.317 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 20:31:46,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155000 31000 89.2 -8832.4 9776.4 -18609 -18609 0.00038097 0.00026668 0.0003905 1.5177e+05 2024-05-08 20:32:17,570 INFO [main.py:798]
{rank 0/128} MD step = 155100 step time: 00:00:00.338262 Performance: 28.319 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 20:32:33,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 91.071 -8474.3 9981.5 -18456 -18456 0.00030478 0.00041907 0.00024763 1.5191e+05 2024-05-08 20:33:06,309 INFO [main.py:798]
{rank 0/128} MD step = 155200 step time: 00:00:00.365163 Performance: 28.323 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 20:33:52,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155200 31040 90.711 -8625.6 9942.1 -18568 -18568 0.00043812 0.00036193 0.00038097 1.5204e+05 2024-05-08 20:34:30,804 INFO [main.py:798]
{rank 0/128} MD step = 155300 step time: 00:00:00.360302 Performance: 28.316 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 20:35:17,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155300 31060 90.155 -8715.2 9881.1 -18596 -18596 0.00019049 8.5719e-05 0.00028573 1.5214e+05 2024-05-08 20:35:51,433 INFO [main.py:798]
{rank 0/128} MD step = 155400 step time: 00:00:00.393448 Performance: 28.310 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:36:12,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155400 31080 90.138 -8614.2 9879.2 -18493 -18493 0.00040002 0.00026668 0.00041907 1.523e+05 2024-05-08 20:36:47,073 INFO [main.py:798]
{rank 0/128} MD step = 155500 step time: 00:00:00.392095 Performance: 28.312 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:37:08,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 89.512 -8768.9 9810.6 -18580 -18580 0.00026668 0.00022858 0.00040002 1.5237e+05 2024-05-08 20:37:44,833 INFO [main.py:798]
{rank 0/128} MD step = 155600 step time: 00:00:00.354077 Performance: 28.313 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:38:06,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 90.989 -8823.5 9972.5 -18796 -18796 0.00030478 0.00034288 0.00045717 1.5247e+05 2024-05-08 20:38:46,642 INFO [main.py:798]
{rank 0/128} MD step = 155700 step time: 00:00:00.366328 Performance: 28.313 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:39:15,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155700 31140 89.292 -9092.7 9786.6 -18879 -18879 0.00026668 0.00022858 0.00047622 1.5255e+05 2024-05-08 20:39:53,393 INFO [main.py:798]
{rank 0/128} MD step = 155800 step time: 00:00:00.335831 Performance: 28.311 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:40:19,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155800 31160 89.525 -8912.4 9812 -18724 -18724 0.00053336 0.00051431 0.00046669 1.5267e+05 2024-05-08 20:40:46,961 INFO [main.py:798]
{rank 0/128} MD step = 155900 step time: 00:00:00.329989 Performance: 28.313 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:41:15,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155900 31180 90.87 -8688.5 9959.5 -18648 -18648 0.00046669 0.00034288 0.0002524 1.5279e+05 2024-05-08 20:41:47,822 INFO [main.py:798]
{rank 0/128} MD step = 156000 step time: 00:00:00.316118 Performance: 28.313 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:42:18,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 90.103 -8768 9875.4 -18643 -18643 0.00038097 0.00030478 0.00049527 1.5288e+05 2024-05-08 20:42:54,483 INFO [main.py:798]
{rank 0/128} MD step = 156100 step time: 00:00:00.307991 Performance: 28.311 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:43:25,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156100 31220 90.698 -8695.7 9940.6 -18636 -18636 0.00020001 0.00041907 0.00038097 1.5299e+05 2024-05-08 20:43:59,319 INFO [main.py:798]
{rank 0/128} MD step = 156200 step time: 00:00:00.297678 Performance: 28.310 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:44:42,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156200 31240 90.262 -8849.2 9892.9 -18742 -18742 0.00023811 0.00026668 0.00053336 1.5309e+05 2024-05-08 20:45:13,525 INFO [main.py:798]
{rank 0/128} MD step = 156300 step time: 00:00:00.380879 Performance: 28.306 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:45:44,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156300 31260 91.266 -8687.1 10003 -18690 -18690 0.00038097 0.00049527 0.00026668 1.5321e+05 2024-05-08 20:46:19,406 INFO [main.py:798]
{rank 0/128} MD step = 156400 step time: 00:00:00.421917 Performance: 28.305 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:47:03,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156400 31280 91.691 -8547.2 10049 -18597 -18597 0.00015239 0.00017144 0.00038097 1.5332e+05 2024-05-08 20:47:38,022 INFO [main.py:798]
{rank 0/128} MD step = 156500 step time: 00:00:00.401551 Performance: 28.300 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:48:10,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156500 31300 90.175 -8825.7 9883.3 -18709 -18709 0.00033335 0.00011429 0.00035716 1.5343e+05 2024-05-08 20:48:45,031 INFO [main.py:798]
{rank 0/128} MD step = 156600 step time: 00:00:00.365542 Performance: 28.298 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:49:05,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156600 31320 90.278 -8637.8 9894.6 -18532 -18532 0.00038097 0.00024763 0.00019049 1.5357e+05 2024-05-08 20:49:47,868 INFO [main.py:798]
{rank 0/128} MD step = 156700 step time: 00:00:00.359723 Performance: 28.298 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 20:51:18,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156700 31340 90.17 -8681 9882.7 -18564 -18564 0.00030478 0.00034288 0.00040002 1.537e+05 2024-05-08 20:51:53,691 INFO [main.py:798]
{rank 0/128} MD step = 156800 step time: 00:00:00.332135 Performance: 28.278 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 20:52:18,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156800 31360 89.218 -8836.9 9778.4 -18615 -18615 0.00030478 0.00024525 0.00030478 1.5377e+05 2024-05-08 20:52:55,008 INFO [main.py:798]
{rank 0/128} MD step = 156900 step time: 00:00:00.340380 Performance: 28.278 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 20:53:28,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156900 31380 89.363 -9016.9 9794.3 -18811 -18811 0.00047622 0.00032383 0.00051431 1.5387e+05 2024-05-08 20:54:14,379 INFO [main.py:798]
{rank 0/128} MD step = 157000 step time: 00:00:00.317011 Performance: 28.273 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 20:54:58,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157000 31400 89.943 -8999.6 9857.9 -18857 -18857 0.00026668 0.00022858 0.00043812 1.5397e+05 2024-05-08 20:55:35,736 INFO [main.py:798]
{rank 0/128} MD step = 157100 step time: 00:00:00.390359 Performance: 28.267 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 20:55:58,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157100 31420 90.1 -8833.4 9875.1 -18709 -18709 0 0.00034288 0.00043812 1.541e+05 2024-05-08 20:56:33,999 INFO [main.py:798]
{rank 0/128} MD step = 157200 step time: 00:00:00.311493 Performance: 28.268 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 20:56:57,504 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 89.955 -8905 9859.2 -18764 -18764 0.00030478 0.00024763 0.00053336 1.5423e+05 2024-05-08 20:57:31,234 INFO [main.py:798]
{rank 0/128} MD step = 157300 step time: 00:00:00.330298 Performance: 28.269 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 20:58:45,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 88.195 -9077.4 9666.3 -18744 -18744 0.00030954 0.00034288 0.00038097 1.5433e+05 2024-05-08 20:59:14,072 INFO [main.py:798]
{rank 0/128} MD step = 157400 step time: 00:00:00.329244 Performance: 28.257 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 20:59:58,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 90.382 -8980.2 9906 -18886 -18886 0.00019049 0.00047622 0.00043812 1.5445e+05 2024-05-08 21:00:40,338 INFO [main.py:798]
{rank 0/128} MD step = 157500 step time: 00:00:00.295737 Performance: 28.249 ns/day 0.850 hours/ns 1.635 steps/s 2024-05-08 21:01:06,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157500 31500 89.787 -9091.1 9840.8 -18932 -18932 0.00036193 0.00030478 0.00045717 1.5458e+05 2024-05-08 21:01:40,890 INFO [main.py:798]
{rank 0/128} MD step = 157600 step time: 00:00:00.372002 Performance: 28.250 ns/day 0.850 hours/ns 1.635 steps/s 2024-05-08 21:02:45,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 89.299 -8932.2 9787.3 -18719 -18719 9.5243e-05 0.00024763 0.00053336 1.5472e+05 2024-05-08 21:03:19,448 INFO [main.py:798]
{rank 0/128} MD step = 157700 step time: 00:00:00.403136 Performance: 28.239 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 21:04:09,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157700 31540 91.233 -8892.4 9999.3 -18892 -18892 5.7146e-05 0.00045717 0.00055241 1.548e+05 2024-05-08 21:04:55,406 INFO [main.py:798]
{rank 0/128} MD step = 157800 step time: 00:00:00.296665 Performance: 28.228 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 21:05:34,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157800 31560 88.413 -9328.4 9690.1 -19019 -19019 0.00030478 0.00038097 0.00045717 1.5491e+05 2024-05-08 21:06:05,767 INFO [main.py:798]
{rank 0/128} MD step = 157900 step time: 00:00:00.333935 Performance: 28.226 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:06:34,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157900 31580 90.163 -8873.7 9882 -18756 -18756 0.00041907 0.00030478 0.00055241 1.5501e+05 2024-05-08 21:07:07,541 INFO [main.py:798]
{rank 0/128} MD step = 158000 step time: 00:00:00.396318 Performance: 28.226 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:07:42,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 90.494 -8963.5 9918.2 -18882 -18882 -5.7146e-05 0.00043812 0.00036669 1.5513e+05 2024-05-08 21:08:19,001 INFO [main.py:798]
{rank 0/128} MD step = 158100 step time: 00:00:00.316154 Performance: 28.223 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:08:51,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 89.478 -9028.4 9806.9 -18835 -18835 0.00023811 0.00038097 0.00049527 1.5527e+05 2024-05-08 21:09:20,644 INFO [main.py:798]
{rank 0/128} MD step = 158200 step time: 00:00:00.307851 Performance: 28.222 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:09:47,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 89.082 -8973.4 9763.5 -18737 -18737 0.00034288 0.00049527 0.00041907 1.5542e+05 2024-05-08 21:10:22,353 INFO [main.py:798]
{rank 0/128} MD step = 158300 step time: 00:00:00.385399 Performance: 28.222 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:10:58,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158300 31660 89.517 -9129 9811.1 -18940 -18940 0.00034288 0.00041907 0.00041907 1.5552e+05 2024-05-08 21:11:32,328 INFO [main.py:798]
{rank 0/128} MD step = 158400 step time: 00:00:00.297664 Performance: 28.220 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:11:49,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158400 31680 90.545 -8869.5 9923.8 -18793 -18793 0.00024763 0.00019049 0.00048574 1.5562e+05 2024-05-08 21:12:28,179 INFO [main.py:798]
{rank 0/128} MD step = 158500 step time: 00:00:00.373408 Performance: 28.221 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:12:43,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 89.372 -8982.3 9795.3 -18778 -18778 0.00023811 0.00024763 0.00043812 1.5571e+05 2024-05-08 21:13:14,261 INFO [main.py:798]
{rank 0/128} MD step = 158600 step time: 00:00:00.296436 Performance: 28.226 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:13:50,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158600 31720 90.674 -8874.9 9938 -18813 -18813 0.00030954 0.00034288 0.00045717 1.5584e+05 2024-05-08 21:14:24,639 INFO [main.py:798]
{rank 0/128} MD step = 158700 step time: 00:00:00.314933 Performance: 28.223 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:14:43,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 90.261 -8959.3 9892.8 -18852 -18852 0.00030478 0.00015239 0.00041907 1.5591e+05 2024-05-08 21:15:17,043 INFO [main.py:798]
{rank 0/128} MD step = 158800 step time: 00:00:00.314748 Performance: 28.226 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:15:48,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158800 31760 90.788 -8802.3 9950.5 -18753 -18753 0.00028573 0.00020954 0.00041907 1.5603e+05 2024-05-08 21:16:24,430 INFO [main.py:798]
{rank 0/128} MD step = 158900 step time: 00:00:00.329402 Performance: 28.224 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:16:41,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158900 31780 90.209 -8950.9 9887 -18838 -18838 0.00028573 0.00038097 0.00047622 1.5615e+05 2024-05-08 21:17:16,151 INFO [main.py:798]
{rank 0/128} MD step = 159000 step time: 00:00:00.294250 Performance: 28.227 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:17:43,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 90.192 -8823.8 9885.1 -18709 -18709 0.00030478 0.00033811 0.00049527 1.5624e+05 2024-05-08 21:18:20,917 INFO [main.py:798]
{rank 0/128} MD step = 159100 step time: 00:00:00.319022 Performance: 28.226 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:19:04,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159100 31820 91.296 -8727.8 10006 -18734 -18734 0.00030478 0.00041907 0.0004286 1.5638e+05 2024-05-08 21:19:40,312 INFO [main.py:798]
{rank 0/128} MD step = 159200 step time: 00:00:00.321456 Performance: 28.220 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 21:20:23,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159200 31840 90.203 -8953.2 9886.3 -18840 -18840 9.5243e-05 0.00026668 0.00043812 1.5648e+05 2024-05-08 21:20:57,730 INFO [main.py:798]
{rank 0/128} MD step = 159300 step time: 00:00:00.358900 Performance: 28.216 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:21:23,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159300 31860 89.092 -8955.9 9764.6 -18721 -18721 0.00030478 0.00026192 0.00041907 1.5666e+05 2024-05-08 21:21:55,120 INFO [main.py:798]
{rank 0/128} MD step = 159400 step time: 00:00:00.323264 Performance: 28.217 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:22:36,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159400 31880 91.042 -8858.4 9978.3 -18837 -18837 0.00030478 0.00019049 0.00045717 1.5675e+05 2024-05-08 21:23:12,244 INFO [main.py:798]
{rank 0/128} MD step = 159500 step time: 00:00:00.403903 Performance: 28.212 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:23:56,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 90.454 -8899.6 9913.9 -18813 -18813 0.00023811 0.00046669 0.00030478 1.5687e+05 2024-05-08 21:24:31,536 INFO [main.py:798]
{rank 0/128} MD step = 159600 step time: 00:00:00.323095 Performance: 28.207 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 21:24:54,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159600 31920 90.099 -8955.3 9875 -18830 -18830 0.0003143 0.00034288 0.00033335 1.5697e+05 2024-05-08 21:25:28,677 INFO [main.py:798]
{rank 0/128} MD step = 159700 step time: 00:00:00.360360 Performance: 28.208 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 21:25:51,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159700 31940 90.432 -8844.1 9911.5 -18756 -18756 0.00032383 0.00022858 0.00040002 1.5707e+05 2024-05-08 21:26:27,873 INFO [main.py:798]
{rank 0/128} MD step = 159800 step time: 00:00:00.357334 Performance: 28.209 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 21:26:49,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159800 31960 91.297 -8656.9 10006 -18663 -18663 0.00048574 0.00039526 0.00034288 1.572e+05 2024-05-08 21:27:23,636 INFO [main.py:798]
{rank 0/128} MD step = 159900 step time: 00:00:00.353790 Performance: 28.210 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:27:43,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159900 31980 89.49 -8985.9 9808.2 -18794 -18794 0.00045717 0.00032383 0.00045717 1.573e+05 2024-05-08 21:28:18,645 INFO [main.py:798]
{rank 0/128} MD step = 160000 step time: 00:00:00.412825 Performance: 28.212 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:28:42,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 88.938 -9214.6 9747.8 -18962 -18962 0.00036193 0.00045717 0.00038097 1.574e+05 2024-05-08 21:29:12,440 INFO [main.py:798]
{rank 0/128} MD step = 160100 step time: 00:00:00.371231 Performance: 28.214 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:29:28,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160100 32020 90.244 -8954.5 9890.8 -18845 -18845 0.00033335 0.00020001 0.00045717 1.5749e+05 2024-05-08 21:30:00,429 INFO [main.py:798]
{rank 0/128} MD step = 160200 step time: 00:00:00.373781 Performance: 28.218 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:30:29,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 89.973 -9062.5 9861.2 -18924 -18924 0.00038097 0.00041907 0.00049527 1.5762e+05 2024-05-08 21:31:04,896 INFO [main.py:798]
{rank 0/128} MD step = 160300 step time: 00:00:00.364044 Performance: 28.217 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:31:33,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 89.208 -9291.9 9777.3 -19069 -19069 0.00029525 0.00028573 0.00038097 1.5771e+05 2024-05-08 21:32:10,876 INFO [main.py:798]
{rank 0/128} MD step = 160400 step time: 00:00:00.343764 Performance: 28.216 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:32:41,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160400 32080 88.657 -9158.1 9716.9 -18875 -18875 0.00032383 0.00019049 0.00022858 1.5783e+05 2024-05-08 21:33:15,270 INFO [main.py:798]
{rank 0/128} MD step = 160500 step time: 00:00:00.315316 Performance: 28.215 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 21:34:26,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 89.819 -9042.4 9844.2 -18887 -18887 0.00015239 0.00028573 0.00041907 1.5796e+05 2024-05-08 21:35:00,374 INFO [main.py:798]
{rank 0/128} MD step = 160600 step time: 00:00:00.352129 Performance: 28.202 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 21:35:27,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160600 32120 89.29 -9009.6 9786.3 -18796 -18796 0.00041907 0.00026668 0.00045717 1.5809e+05 2024-05-08 21:36:02,326 INFO [main.py:798]
{rank 0/128} MD step = 160700 step time: 00:00:00.342992 Performance: 28.202 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 21:36:38,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160700 32140 89.543 -9098.1 9814.1 -18912 -18912 0.00027621 0.00030478 0.00038097 1.582e+05 2024-05-08 21:37:12,753 INFO [main.py:798]
{rank 0/128} MD step = 160800 step time: 00:00:00.363040 Performance: 28.200 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 21:37:34,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160800 32160 90.024 -8925.8 9866.8 -18793 -18793 0.00030478 0.00026668 0.00053336 1.5832e+05 2024-05-08 21:38:11,069 INFO [main.py:798]
{rank 0/128} MD step = 160900 step time: 00:00:00.398182 Performance: 28.200 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 21:39:31,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160900 32180 89.804 -9048.1 9842.6 -18891 -18891 0.00038097 0.00037621 0.00041907 1.5842e+05 2024-05-08 21:40:07,255 INFO [main.py:798]
{rank 0/128} MD step = 161000 step time: 00:00:00.413942 Performance: 28.185 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 21:41:33,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 90.598 -8854.6 9929.7 -18784 -18784 0.00022858 0.00030478 0.00016191 1.5851e+05 2024-05-08 21:42:25,161 INFO [main.py:798]
{rank 0/128} MD step = 161100 step time: 00:00:00.369660 Performance: 28.163 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 21:43:07,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161100 32220 90.332 -8823.8 9900.5 -18724 -18724 0.00024763 0.00032383 0.00041907 1.5867e+05 2024-05-08 21:43:38,579 INFO [main.py:798]
{rank 0/128} MD step = 161200 step time: 00:00:00.277913 Performance: 28.159 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 21:44:13,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161200 32240 89.632 -8656.9 9823.7 -18481 -18481 0.00023811 0.00044764 0.00030478 1.588e+05 2024-05-08 21:44:47,457 INFO [main.py:798]
{rank 0/128} MD step = 161300 step time: 00:00:00.397533 Performance: 28.157 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 21:45:33,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161300 32260 90.09 -8699.1 9873.9 -18573 -18573 0.00032383 0.00038097 0.00038097 1.589e+05 2024-05-08 21:46:08,941 INFO [main.py:798]
{rank 0/128} MD step = 161400 step time: 00:00:00.378547 Performance: 28.152 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 21:46:26,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161400 32280 90.307 -8696.5 9897.8 -18594 -18594 0.00051431 0.00041907 0.00032383 1.5898e+05 2024-05-08 21:47:01,589 INFO [main.py:798]
{rank 0/128} MD step = 161500 step time: 00:00:00.429211 Performance: 28.154 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 21:47:18,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161500 32300 90.808 -8566.5 9952.7 -18519 -18519 0.00040955 0.00038097 0.00026668 1.5912e+05 2024-05-08 21:47:53,936 INFO [main.py:798]
{rank 0/128} MD step = 161600 step time: 00:00:00.330865 Performance: 28.157 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 21:48:23,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 89.388 -8530 9797 -18327 -18327 0.00041907 0.00034288 0.00049527 1.593e+05 2024-05-08 21:49:00,819 INFO [main.py:798]
{rank 0/128} MD step = 161700 step time: 00:00:00.346903 Performance: 28.155 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 21:49:18,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161700 32340 90.372 -8433.2 9904.9 -18338 -18338 0.00029525 0.0003143 0.00040002 1.5938e+05 2024-05-08 21:49:53,214 INFO [main.py:798]
{rank 0/128} MD step = 161800 step time: 00:00:00.346206 Performance: 28.158 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 21:50:23,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 89.767 -8414.7 9838.6 -18253 -18253 0.00019049 0.00051431 0.00053336 1.5949e+05 2024-05-08 21:50:59,254 INFO [main.py:798]
{rank 0/128} MD step = 161900 step time: 00:00:00.378193 Performance: 28.156 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 21:51:39,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161900 32380 90.935 -8399.3 9966.6 -18366 -18366 0.0003143 0.00028097 0.00019049 1.596e+05 2024-05-08 21:52:14,154 INFO [main.py:798]
{rank 0/128} MD step = 162000 step time: 00:00:00.315972 Performance: 28.152 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 21:52:49,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 90.432 -8566.8 9911.5 -18478 -18478 0.00038097 0.00046669 0.00041907 1.5965e+05 2024-05-08 21:53:26,433 INFO [main.py:798]
{rank 0/128} MD step = 162100 step time: 00:00:00.415872 Performance: 28.149 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 21:54:01,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162100 32420 89.221 -8838.4 9778.7 -18617 -18617 0.00036193 0.00019049 0.00048574 1.5977e+05 2024-05-08 21:54:36,957 INFO [main.py:798]
{rank 0/128} MD step = 162200 step time: 00:00:00.314904 Performance: 28.147 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 21:54:55,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162200 32440 90.5 -8474 9918.9 -18393 -18393 0.00036193 0.00018096 0.00030478 1.599e+05 2024-05-08 21:55:31,414 INFO [main.py:798]
{rank 0/128} MD step = 162300 step time: 00:00:00.300561 Performance: 28.149 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 21:55:57,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162300 32460 88.273 -8734.3 9674.9 -18409 -18409 0.00038097 0.00026668 0.00041907 1.6003e+05 2024-05-08 21:56:26,991 INFO [main.py:798]
{rank 0/128} MD step = 162400 step time: 00:00:00.399953 Performance: 28.150 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 21:56:46,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162400 32480 89.798 -8483.6 9842 -18326 -18326 0.00024763 0.0004905 0.00029525 1.6013e+05 2024-05-08 21:57:20,303 INFO [main.py:798]
{rank 0/128} MD step = 162500 step time: 00:00:00.368048 Performance: 28.153 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 21:57:41,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 90.453 -8592.5 9913.8 -18506 -18506 0.0004905 0.00034288 0.0003524 1.6021e+05 2024-05-08 21:58:21,849 INFO [main.py:798]
{rank 0/128} MD step = 162600 step time: 00:00:00.367328 Performance: 28.153 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 21:59:10,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162600 32520 89.624 -8696.9 9822.9 -18520 -18520 0.00024763 0.00041907 0.00033811 1.6031e+05 2024-05-08 21:59:46,904 INFO [main.py:798]
{rank 0/128} MD step = 162700 step time: 00:00:00.360867 Performance: 28.146 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:00:05,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162700 32540 90.232 -8478 9889.6 -18368 -18368 0.00024763 0.00024763 0.0003524 1.6044e+05 2024-05-08 22:00:35,697 INFO [main.py:798]
{rank 0/128} MD step = 162800 step time: 00:00:00.334354 Performance: 28.149 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:00:54,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162800 32560 89.788 -8469.4 9840.9 -18310 -18310 0.00026668 0.00040002 0.00024763 1.6056e+05 2024-05-08 22:01:23,973 INFO [main.py:798]
{rank 0/128} MD step = 162900 step time: 00:00:00.306234 Performance: 28.153 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 22:01:36,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162900 32580 89.775 -8444.2 9839.4 -18284 -18284 0.00019049 0.00026668 0.00049527 1.6068e+05 2024-05-08 22:02:11,322 INFO [main.py:798]
{rank 0/128} MD step = 163000 step time: 00:00:00.331737 Performance: 28.157 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 22:02:47,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 89.732 -8473.1 9834.7 -18308 -18308 0.0002524 0.0003524 0.00046669 1.6079e+05 2024-05-08 22:03:22,006 INFO [main.py:798]
{rank 0/128} MD step = 163100 step time: 00:00:00.368285 Performance: 28.154 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 22:03:38,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 89.57 -8448.7 9816.9 -18266 -18266 0.00030478 0.00032383 0.00050479 1.6095e+05 2024-05-08 22:04:16,525 INFO [main.py:798]
{rank 0/128} MD step = 163200 step time: 00:00:00.374928 Performance: 28.156 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 22:04:30,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 89.789 -8572.1 9841 -18413 -18413 0.00036193 0.00026668 0.00047622 1.61e+05 2024-05-08 22:05:09,679 INFO [main.py:798]
{rank 0/128} MD step = 163300 step time: 00:00:00.439839 Performance: 28.159 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 22:05:32,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163300 32660 90.924 -8290.4 9965.3 -18256 -18256 0.00037145 0.00017144 0.00032383 1.6113e+05 2024-05-08 22:06:07,004 INFO [main.py:798]
{rank 0/128} MD step = 163400 step time: 00:00:00.271561 Performance: 28.160 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 22:07:00,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163400 32680 90.115 -8405.6 9876.7 -18282 -18282 0.00026668 0.00042383 0.00049527 1.6125e+05 2024-05-08 22:07:31,786 INFO [main.py:798]
{rank 0/128} MD step = 163500 step time: 00:00:00.351128 Performance: 28.153 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 22:08:07,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163500 32700 91.897 -8103.3 10072 -18175 -18175 0.00022858 0.00028573 0.00040002 1.6137e+05 2024-05-08 22:08:42,900 INFO [main.py:798]
{rank 0/128} MD step = 163600 step time: 00:00:00.310580 Performance: 28.151 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:09:10,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163600 32720 90.235 -8241.9 9889.9 -18132 -18132 0.00023811 0.00047622 0.00045717 1.6149e+05 2024-05-08 22:09:50,177 INFO [main.py:798]
{rank 0/128} MD step = 163700 step time: 00:00:00.340018 Performance: 28.149 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:10:17,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 89.254 -8329 9782.3 -18111 -18111 0.00026668 0.00030478 0.00026668 1.6161e+05 2024-05-08 22:10:50,811 INFO [main.py:798]
{rank 0/128} MD step = 163800 step time: 00:00:00.311386 Performance: 28.149 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:11:15,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163800 32760 89.864 -8280.2 9849.3 -18129 -18129 0.00030478 0.00019049 0.00041907 1.6173e+05 2024-05-08 22:11:49,203 INFO [main.py:798]
{rank 0/128} MD step = 163900 step time: 00:00:00.353492 Performance: 28.150 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:12:43,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163900 32780 90.96 -8099.5 9969.3 -18069 -18069 0.00038097 0.00033335 0.00049527 1.6186e+05 2024-05-08 22:13:14,453 INFO [main.py:798]
{rank 0/128} MD step = 164000 step time: 00:00:00.345716 Performance: 28.143 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:13:45,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 88.811 -8322.9 9733.8 -18057 -18057 0.00019049 0.00026668 0.00032383 1.6193e+05 2024-05-08 22:14:17,860 INFO [main.py:798]
{rank 0/128} MD step = 164100 step time: 00:00:00.422894 Performance: 28.143 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:14:38,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164100 32820 90.798 -8130.7 9951.5 -18082 -18082 0.00015239 0.00022858 0.00038097 1.6203e+05 2024-05-08 22:15:07,189 INFO [main.py:798]
{rank 0/128} MD step = 164200 step time: 00:00:00.309294 Performance: 28.146 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 22:16:06,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164200 32840 91.437 -8156.5 10022 -18178 -18178 0.00040955 0.00028573 0.00051431 1.6217e+05 2024-05-08 22:16:40,398 INFO [main.py:798]
{rank 0/128} MD step = 164300 step time: 00:00:00.376934 Performance: 28.137 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 22:17:37,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164300 32860 90.576 -8047.4 9927.3 -17975 -17975 0.00026668 0.00034288 0.00040955 1.623e+05 2024-05-08 22:18:12,354 INFO [main.py:798]
{rank 0/128} MD step = 164400 step time: 00:00:00.304100 Performance: 28.129 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 22:18:40,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164400 32880 89.648 -8062.2 9825.6 -17888 -17888 0.00023811 0.00030478 0.00047622 1.6239e+05 2024-05-08 22:19:15,207 INFO [main.py:798]
{rank 0/128} MD step = 164500 step time: 00:00:00.311199 Performance: 28.128 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 22:19:48,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 89.81 -8244.8 9843.3 -18088 -18088 0.00038097 0.00034288 0.00045717 1.6248e+05 2024-05-08 22:20:29,994 INFO [main.py:798]
{rank 0/128} MD step = 164600 step time: 00:00:00.386992 Performance: 28.125 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 22:20:47,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164600 32920 89.869 -8061 9849.8 -17911 -17911 0.00019049 0.00033335 0.00053336 1.6258e+05 2024-05-08 22:21:25,097 INFO [main.py:798]
{rank 0/128} MD step = 164700 step time: 00:00:00.326583 Performance: 28.126 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 22:22:02,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 89.01 -8099.7 9755.6 -17855 -17855 0.00041907 0.00023811 0.00040002 1.6268e+05 2024-05-08 22:22:36,095 INFO [main.py:798]
{rank 0/128} MD step = 164800 step time: 00:00:00.301604 Performance: 28.124 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 22:23:32,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 90.216 -7933.8 9887.8 -17822 -17822 0.00030478 0.00037145 0.00038097 1.6282e+05 2024-05-08 22:24:03,791 INFO [main.py:798]
{rank 0/128} MD step = 164900 step time: 00:00:00.329250 Performance: 28.116 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 22:24:26,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 89.844 -7996.4 9847.1 -17843 -17843 0.00019049 0.00022858 0.00043812 1.6296e+05 2024-05-08 22:24:58,908 INFO [main.py:798]
{rank 0/128} MD step = 165000 step time: 00:00:00.317179 Performance: 28.118 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 22:25:22,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165000 33000 89.58 -8014.7 9818.1 -17833 -17833 0.00040955 0.00020954 0.00045717 1.6308e+05 2024-05-08 22:25:59,941 INFO [main.py:798]
{rank 0/128} MD step = 165100 step time: 00:00:00.307325 Performance: 28.118 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 22:27:09,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165100 33020 90.411 -7850.6 9909.1 -17760 -17760 0.00019049 0.00030478 0.0003143 1.6318e+05 2024-05-08 22:27:42,774 INFO [main.py:798]
{rank 0/128} MD step = 165200 step time: 00:00:00.275491 Performance: 28.107 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 22:29:26,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 90.378 -7784.6 9905.6 -17690 -17690 0.00037621 0.00034288 0.00046669 1.633e+05 2024-05-08 22:30:07,113 INFO [main.py:798]
{rank 0/128} MD step = 165300 step time: 00:00:00.351575 Performance: 28.084 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 22:31:39,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 89.903 -7908.3 9853.4 -17762 -17762 0.00022858 0.00028573 0.00048098 1.6341e+05 2024-05-08 22:32:11,597 INFO [main.py:798]
{rank 0/128} MD step = 165400 step time: 00:00:00.374092 Performance: 28.067 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 22:33:06,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165400 33080 89.381 -7800.9 9796.3 -17597 -17597 0.00017144 0.00030478 0.00053336 1.6354e+05 2024-05-08 22:33:41,121 INFO [main.py:798]
{rank 0/128} MD step = 165500 step time: 00:00:00.313036 Performance: 28.059 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 22:34:02,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165500 33100 90.72 -7744.6 9943 -17688 -17688 0.00011429 0.0003143 0.00030478 1.6362e+05 2024-05-08 22:34:35,379 INFO [main.py:798]
{rank 0/128} MD step = 165600 step time: 00:00:00.358870 Performance: 28.061 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 22:35:36,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165600 33120 90.626 -7881.7 9932.7 -17814 -17814 0.0003524 0.00026668 0.00036193 1.6373e+05 2024-05-08 22:36:16,065 INFO [main.py:798]
{rank 0/128} MD step = 165700 step time: 00:00:00.351505 Performance: 28.050 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 22:36:48,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165700 33140 90.032 -7951.8 9867.6 -17819 -17819 0.00030478 0.00020954 0.00047622 1.6381e+05 2024-05-08 22:37:26,911 INFO [main.py:798]
{rank 0/128} MD step = 165800 step time: 00:00:00.350243 Performance: 28.048 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 22:38:03,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165800 33160 89.589 -8130.1 9819.1 -17949 -17949 0.00026668 0.0002524 0.00038097 1.639e+05 2024-05-08 22:38:36,874 INFO [main.py:798]
{rank 0/128} MD step = 165900 step time: 00:00:00.320435 Performance: 28.045 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 22:39:39,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 89.144 -8075.6 9770.3 -17846 -17846 0.00020001 0.00022858 0.00022858 1.6401e+05 2024-05-08 22:40:14,207 INFO [main.py:798]
{rank 0/128} MD step = 166000 step time: 00:00:00.393742 Performance: 28.036 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:40:51,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166000 33200 90.291 -8139.2 9896 -18035 -18035 0.00040002 0.00022858 0.00043336 1.6408e+05 2024-05-08 22:41:24,935 INFO [main.py:798]
{rank 0/128} MD step = 166100 step time: 00:00:00.423237 Performance: 28.033 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:42:01,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166100 33220 89.716 -8108.3 9833 -17941 -17941 0.00023811 0.00019049 0.00034288 1.6421e+05 2024-05-08 22:42:36,536 INFO [main.py:798]
{rank 0/128} MD step = 166200 step time: 00:00:00.381193 Performance: 28.030 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:43:05,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166200 33240 90.519 -7733.1 9921 -17654 -17654 0.00033335 0.00029525 0.00019049 1.6435e+05 2024-05-08 22:43:42,487 INFO [main.py:798]
{rank 0/128} MD step = 166300 step time: 00:00:00.346545 Performance: 28.029 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:44:08,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 89.828 -8123.1 9845.3 -17968 -17968 0.00040002 0.00026668 0.00036193 1.6444e+05 2024-05-08 22:44:44,760 INFO [main.py:798]
{rank 0/128} MD step = 166400 step time: 00:00:00.303031 Performance: 28.029 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:45:04,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166400 33280 90.095 -7997.7 9874.6 -17872 -17872 0.00021906 9.5243e-05 0.00034288 1.6455e+05 2024-05-08 22:45:39,238 INFO [main.py:798]
{rank 0/128} MD step = 166500 step time: 00:00:00.329803 Performance: 28.031 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:45:56,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 90.02 -7929.3 9866.3 -17796 -17796 0.00017144 0.00028573 0.00028573 1.6469e+05 2024-05-08 22:46:33,973 INFO [main.py:798]
{rank 0/128} MD step = 166600 step time: 00:00:00.379486 Performance: 28.033 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:47:09,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166600 33320 90.418 -7883.1 9910 -17793 -17793 0.00038097 0.00023811 0.00053336 1.6477e+05 2024-05-08 22:47:44,766 INFO [main.py:798]
{rank 0/128} MD step = 166700 step time: 00:00:00.329118 Performance: 28.030 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:48:05,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166700 33340 91.04 -7907 9978.1 -17885 -17885 0.00032383 0.00032383 0.00053336 1.6484e+05 2024-05-08 22:49:09,146 INFO [main.py:798]
{rank 0/128} MD step = 166800 step time: 00:00:00.310175 Performance: 28.024 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:49:47,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166800 33360 90.115 -7952.9 9876.7 -17830 -17830 0.00026668 0.00015239 0.00047146 1.6495e+05 2024-05-08 22:50:20,681 INFO [main.py:798]
{rank 0/128} MD step = 166900 step time: 00:00:00.317446 Performance: 28.021 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 22:50:53,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166900 33380 90.848 -7904.1 9957.1 -17861 -17861 0.00024763 0.00019049 0.00053336 1.6505e+05 2024-05-08 22:51:27,354 INFO [main.py:798]
{rank 0/128} MD step = 167000 step time: 00:00:00.358905 Performance: 28.020 ns/day 0.857 hours/ns 1.622 steps/s 2024-05-08 22:52:02,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 90.303 -7808.9 9897.4 -17706 -17706 0.00030478 0.00038097 0.00040002 1.6516e+05 2024-05-08 22:52:38,638 INFO [main.py:798]
{rank 0/128} MD step = 167100 step time: 00:00:00.356207 Performance: 28.017 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 22:52:57,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167100 33420 88.384 -8112.2 9687 -17799 -17799 0.00026668 0.00019049 0.00045717 1.6528e+05 2024-05-08 22:53:35,049 INFO [main.py:798]
{rank 0/128} MD step = 167200 step time: 00:00:00.347447 Performance: 28.019 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 22:54:14,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167200 33440 90.402 -7892.7 9908.1 -17801 -17801 0.00030478 5.7146e-05 0.00030478 1.6539e+05 2024-05-08 22:54:50,456 INFO [main.py:798]
{rank 0/128} MD step = 167300 step time: 00:00:00.271208 Performance: 28.015 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 22:55:16,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167300 33460 90.37 -7836.5 9904.7 -17741 -17741 0.00024763 0.00038097 0.0003905 1.6549e+05 2024-05-08 22:55:48,191 INFO [main.py:798]
{rank 0/128} MD step = 167400 step time: 00:00:00.329814 Performance: 28.016 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 22:56:19,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167400 33480 90.309 -7830.5 9898 -17729 -17729 0.00028573 0.00015239 0.00050003 1.6561e+05 2024-05-08 22:56:53,682 INFO [main.py:798]
{rank 0/128} MD step = 167500 step time: 00:00:00.365488 Performance: 28.015 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 22:57:17,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 89.42 -7988.5 9800.5 -17789 -17789 0.00014287 0.00019049 0.00045717 1.6569e+05 2024-05-08 22:57:50,685 INFO [main.py:798]
{rank 0/128} MD step = 167600 step time: 00:00:00.379706 Performance: 28.016 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 22:58:29,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 90.671 -7771.7 9937.6 -17709 -17709 0.00026668 0.0003905 0.00046669 1.6584e+05 2024-05-08 22:59:06,021 INFO [main.py:798]
{rank 0/128} MD step = 167700 step time: 00:00:00.337963 Performance: 28.013 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 22:59:27,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167700 33540 88.934 -7913.8 9747.3 -17661 -17661 0.00030478 0.0003143 0.00026668 1.6595e+05 2024-05-08 23:00:00,712 INFO [main.py:798]
{rank 0/128} MD step = 167800 step time: 00:00:00.400441 Performance: 28.015 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 23:00:40,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 88.907 -7925.4 9744.3 -17670 -17670 0.00022858 0.00033335 0.00038097 1.6606e+05 2024-05-08 23:01:16,301 INFO [main.py:798]
{rank 0/128} MD step = 167900 step time: 00:00:00.364068 Performance: 28.011 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 23:01:47,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 90.523 -7799.8 9921.4 -17721 -17721 0.00030478 0.00024763 0.00038097 1.6616e+05 2024-05-08 23:02:23,394 INFO [main.py:798]
{rank 0/128} MD step = 168000 step time: 00:00:00.307402 Performance: 28.009 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 23:02:50,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 90.695 -7615 9940.3 -17555 -17555 0.00026668 0.00016191 0.00038097 1.6626e+05 2024-05-08 23:03:25,401 INFO [main.py:798]
{rank 0/128} MD step = 168100 step time: 00:00:00.345115 Performance: 28.009 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 23:04:06,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168100 33620 90.462 -7717.7 9914.7 -17632 -17632 0.00018096 0.00045717 0.0004286 1.6637e+05 2024-05-08 23:04:38,876 INFO [main.py:798]
{rank 0/128} MD step = 168200 step time: 00:00:00.366670 Performance: 28.006 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 23:04:57,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168200 33640 89.609 -7850.3 9821.3 -17672 -17672 0.00022858 0.00037145 0.00041907 1.6646e+05 2024-05-08 23:05:34,095 INFO [main.py:798]
{rank 0/128} MD step = 168300 step time: 00:00:00.359269 Performance: 28.008 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 23:05:53,053 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168300 33660 90.578 -7709.6 9927.4 -17637 -17637 0.00015239 0.00024763 0.00036193 1.6658e+05 2024-05-08 23:06:27,217 INFO [main.py:798]
{rank 0/128} MD step = 168400 step time: 00:00:00.312429 Performance: 28.010 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 23:07:06,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168400 33680 89.869 -7786.6 9849.7 -17636 -17636 0.00024763 0.00038097 0.00045717 1.6667e+05 2024-05-08 23:07:40,430 INFO [main.py:798]
{rank 0/128} MD step = 168500 step time: 00:00:00.476694 Performance: 28.007 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 23:09:23,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 89.393 -7677.4 9797.5 -17475 -17475 0.00028573 0.00019049 0.00044764 1.6678e+05 2024-05-08 23:09:58,430 INFO [main.py:798]
{rank 0/128} MD step = 168600 step time: 00:00:00.346204 Performance: 27.987 ns/day 0.858 hours/ns 1.620 steps/s 2024-05-08 23:10:19,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168600 33720 89.645 -7680.5 9825.2 -17506 -17506 0.00034288 0.00038097 0.00043812 1.6688e+05 2024-05-08 23:10:52,793 INFO [main.py:798]
{rank 0/128} MD step = 168700 step time: 00:00:00.298441 Performance: 27.989 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 23:11:08,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168700 33740 89.983 -7722.4 9862.2 -17585 -17585 0.00034288 0.00024763 0.00032383 1.67e+05 2024-05-08 23:11:49,983 INFO [main.py:798]
{rank 0/128} MD step = 168800 step time: 00:00:00.346174 Performance: 27.990 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 23:12:17,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 90.166 -7774.2 9882.3 -17656 -17656 0.00013334 0.00024763 0.00024763 1.671e+05 2024-05-08 23:12:51,068 INFO [main.py:798]
{rank 0/128} MD step = 168900 step time: 00:00:00.366027 Performance: 27.990 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 23:13:12,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168900 33780 90.703 -7752.8 9941.1 -17694 -17694 0.0003524 0.00015239 0.00038097 1.6717e+05 2024-05-08 23:13:46,682 INFO [main.py:798]
{rank 0/128} MD step = 169000 step time: 00:00:00.351753 Performance: 27.992 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 23:14:18,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169000 33800 89.783 -7748.1 9840.4 -17588 -17588 0.00041907 0.00015239 0.00041907 1.673e+05 2024-05-08 23:14:50,845 INFO [main.py:798]
{rank 0/128} MD step = 169100 step time: 00:00:00.317925 Performance: 27.991 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 23:15:20,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 89.648 -7831.5 9825.5 -17657 -17657 0.00030478 0.00034288 0.00043812 1.674e+05 2024-05-08 23:16:04,160 INFO [main.py:798]
{rank 0/128} MD step = 169200 step time: 00:00:00.303090 Performance: 27.988 ns/day 0.858 hours/ns 1.620 steps/s 2024-05-08 23:16:42,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 89.534 -7810.7 9813 -17624 -17624 0.00040002 0.00047622 0.00041907 1.675e+05 2024-05-08 23:17:14,752 INFO [main.py:798]
{rank 0/128} MD step = 169300 step time: 00:00:00.329191 Performance: 27.985 ns/day 0.858 hours/ns 1.620 steps/s 2024-05-08 23:18:20,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169300 33860 90.225 -7765.9 9888.8 -17655 -17655 0.00026668 0.00017144 0.00038097 1.6763e+05 2024-05-08 23:18:54,295 INFO [main.py:798]
{rank 0/128} MD step = 169400 step time: 00:00:00.284581 Performance: 27.975 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 23:19:27,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169400 33880 90.767 -7731.9 9948.2 -17680 -17680 0.00026668 0.00026668 0.00049527 1.6773e+05 2024-05-08 23:20:00,595 INFO [main.py:798]
{rank 0/128} MD step = 169500 step time: 00:00:00.375649 Performance: 27.974 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 23:20:30,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 89.979 -7869.7 9861.8 -17731 -17731 0.0004286 0.00037621 0.00026668 1.6781e+05 2024-05-08 23:21:08,920 INFO [main.py:798]
{rank 0/128} MD step = 169600 step time: 00:00:00.347763 Performance: 27.972 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 23:22:17,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169600 33920 91.15 -7741.3 9990.2 -17731 -17731 0.00049527 0.00026668 0.00038097 1.6788e+05 2024-05-08 23:22:55,159 INFO [main.py:798]
{rank 0/128} MD step = 169700 step time: 00:00:00.338366 Performance: 27.961 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 23:23:10,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 90.58 -7814.9 9927.7 -17743 -17743 0.00051431 0.00023811 0.00037145 1.6801e+05 2024-05-08 23:23:49,408 INFO [main.py:798]
{rank 0/128} MD step = 169800 step time: 00:00:00.329515 Performance: 27.963 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 23:24:21,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169800 33960 89.395 -8066.3 9797.8 -17864 -17864 0.00021906 0.00034288 0.00040955 1.6808e+05 2024-05-08 23:24:52,654 INFO [main.py:798]
{rank 0/128} MD step = 169900 step time: 00:00:00.313854 Performance: 27.962 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 23:25:25,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169900 33980 89.654 -7938.7 9826.2 -17765 -17765 0.00030478 0.00030478 0.00026668 1.6814e+05 2024-05-08 23:26:04,675 INFO [main.py:798]
{rank 0/128} MD step = 170000 step time: 00:00:00.348510 Performance: 27.959 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 23:26:47,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 89.558 -7928.8 9815.7 -17745 -17745 0.00019049 0.00028573 0.00038097 1.6827e+05 2024-05-08 23:27:22,129 INFO [main.py:798]
{rank 0/128} MD step = 170100 step time: 00:00:00.271614 Performance: 27.955 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 23:27:48,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170100 34020 90.531 -7849.7 9922.3 -17772 -17772 0.00036669 0.00020001 0.00040002 1.6838e+05 2024-05-08 23:28:19,039 INFO [main.py:798]
{rank 0/128} MD step = 170200 step time: 00:00:00.278186 Performance: 27.957 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 23:28:43,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170200 34040 88.155 -8277.7 9661.8 -17940 -17940 0.00024763 0.00011429 0.00053336 1.6847e+05 2024-05-08 23:29:27,316 INFO [main.py:798]
{rank 0/128} MD step = 170300 step time: 00:00:00.385208 Performance: 27.955 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 23:30:09,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170300 34060 91.527 -7952.5 10031 -17984 -17984 0.00038097 0.00049527 0.00038097 1.6855e+05 2024-05-08 23:30:44,932 INFO [main.py:798]
{rank 0/128} MD step = 170400 step time: 00:00:00.318224 Performance: 27.951 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 23:31:05,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 90.179 -7944.2 9883.7 -17828 -17828 0.00030478 0.00037145 0.00038097 1.6867e+05 2024-05-08 23:31:42,477 INFO [main.py:798]
{rank 0/128} MD step = 170500 step time: 00:00:00.315227 Performance: 27.952 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 23:32:36,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 88.618 -8248.3 9712.6 -17961 -17961 0.0003524 0.00037621 0.00038097 1.6875e+05 2024-05-08 23:33:12,902 INFO [main.py:798]
{rank 0/128} MD step = 170600 step time: 00:00:00.318543 Performance: 27.944 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 23:33:58,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170600 34120 90.252 -8006.1 9891.7 -17898 -17898 0.00057146 0.00045717 0.00040955 1.6887e+05 2024-05-08 23:34:32,744 INFO [main.py:798]
{rank 0/128} MD step = 170700 step time: 00:00:00.331196 Performance: 27.939 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 23:35:14,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170700 34140 88.851 -8147.8 9738.1 -17886 -17886 0.00018096 0.00032383 0.00053336 1.69e+05 2024-05-08 23:35:50,146 INFO [main.py:798]
{rank 0/128} MD step = 170800 step time: 00:00:00.376199 Performance: 27.935 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 23:36:14,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170800 34160 88.244 -8299.3 9671.6 -17971 -17971 0.00028573 0.00019049 0.00032383 1.6906e+05 2024-05-08 23:36:55,066 INFO [main.py:798]
{rank 0/128} MD step = 170900 step time: 00:00:00.285486 Performance: 27.935 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 23:37:51,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170900 34180 90.251 -8087.6 9891.7 -17979 -17979 0.00055241 0.00015239 0.00030478 1.6917e+05 2024-05-08 23:38:32,376 INFO [main.py:798]
{rank 0/128} MD step = 171000 step time: 00:00:00.274298 Performance: 27.925 ns/day 0.859 hours/ns 1.616 steps/s 2024-05-08 23:40:11,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 90.561 -7953.4 9925.6 -17879 -17879 0.00045717 0.00020954 0.00048574 1.6929e+05 2024-05-08 23:40:41,537 INFO [main.py:798]
{rank 0/128} MD step = 171100 step time: 00:00:00.396913 Performance: 27.907 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 23:41:12,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171100 34220 89.841 -8022.2 9846.7 -17869 -17869 0.00049527 0.00045717 0.00038097 1.6941e+05 2024-05-08 23:41:48,361 INFO [main.py:798]
{rank 0/128} MD step = 171200 step time: 00:00:00.354099 Performance: 27.906 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 23:42:41,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171200 34240 90.787 -7841.4 9950.3 -17792 -17792 0.00026668 0.00038097 0.00041907 1.6951e+05 2024-05-08 23:43:23,437 INFO [main.py:798]
{rank 0/128} MD step = 171300 step time: 00:00:00.386520 Performance: 27.897 ns/day 0.860 hours/ns 1.614 steps/s 2024-05-08 23:44:02,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 88.918 -7990 9745.5 -17736 -17736 0.00038097 0.00041907 0.0003524 1.6961e+05 2024-05-08 23:44:37,139 INFO [main.py:798]
{rank 0/128} MD step = 171400 step time: 00:00:00.314970 Performance: 27.894 ns/day 0.860 hours/ns 1.614 steps/s 2024-05-08 23:45:45,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171400 34280 89.547 -8033.9 9814.5 -17848 -17848 0.00026668 0.00013334 0.00038097 1.6969e+05 2024-05-08 23:46:22,416 INFO [main.py:798]
{rank 0/128} MD step = 171500 step time: 00:00:00.369101 Performance: 27.883 ns/day 0.861 hours/ns 1.614 steps/s 2024-05-08 23:47:13,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 89.758 -7999.3 9837.6 -17837 -17837 0.00022858 0.00022858 0.00034288 1.6979e+05 2024-05-08 23:47:47,849 INFO [main.py:798]
{rank 0/128} MD step = 171600 step time: 00:00:00.286564 Performance: 27.877 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:48:14,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171600 34320 89.765 -7874.5 9838.4 -17713 -17713 0.00028573 0.00029525 0.00038097 1.6994e+05 2024-05-08 23:48:47,484 INFO [main.py:798]
{rank 0/128} MD step = 171700 step time: 00:00:00.333928 Performance: 27.877 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:49:11,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 90.757 -7773.9 9947.1 -17721 -17721 0.00017144 0.00020954 0.00038097 1.7003e+05 2024-05-08 23:49:48,548 INFO [main.py:798]
{rank 0/128} MD step = 171800 step time: 00:00:00.348590 Performance: 27.878 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:50:24,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171800 34360 89.944 -7747.6 9857.9 -17606 -17606 0.00030478 0.00026668 0.00053336 1.7016e+05 2024-05-08 23:50:57,600 INFO [main.py:798]
{rank 0/128} MD step = 171900 step time: 00:00:00.324835 Performance: 27.876 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:51:22,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171900 34380 90.112 -7639.4 9876.4 -17516 -17516 0.00041431 0.00020954 0.00033335 1.7027e+05 2024-05-08 23:51:58,413 INFO [main.py:798]
{rank 0/128} MD step = 172000 step time: 00:00:00.370546 Performance: 27.876 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:52:15,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 89.807 -7975.5 9843 -17818 -17818 0.00022382 0.00015239 0.00023811 1.7032e+05 2024-05-08 23:52:55,364 INFO [main.py:798]
{rank 0/128} MD step = 172100 step time: 00:00:00.399878 Performance: 27.877 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:53:20,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172100 34420 91.323 -7831.3 10009 -17840 -17840 0.00026668 0.00022858 0.00023811 1.7048e+05 2024-05-08 23:53:56,504 INFO [main.py:798]
{rank 0/128} MD step = 172200 step time: 00:00:00.383139 Performance: 27.878 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:54:17,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 89.931 -7897.2 9856.6 -17754 -17754 0.00036193 0.00040002 0.00043812 1.7055e+05 2024-05-08 23:54:54,677 INFO [main.py:798]
{rank 0/128} MD step = 172300 step time: 00:00:00.400587 Performance: 27.879 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:55:36,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172300 34460 89.988 -7699.8 9862.8 -17563 -17563 0.00025716 0.00029525 0.00036193 1.7068e+05 2024-05-08 23:56:22,596 INFO [main.py:798]
{rank 0/128} MD step = 172400 step time: 00:00:00.322223 Performance: 27.872 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:56:54,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172400 34480 90.047 -7824.7 9869.2 -17694 -17694 0.00015239 0.00041907 0.00051431 1.7078e+05 2024-05-08 23:57:28,663 INFO [main.py:798]
{rank 0/128} MD step = 172500 step time: 00:00:00.383032 Performance: 27.871 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:58:12,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 90.83 -7700.1 9955 -17655 -17655 0.00032383 0.00026192 0.00049527 1.709e+05 2024-05-08 23:58:49,893 INFO [main.py:798]
{rank 0/128} MD step = 172600 step time: 00:00:00.389582 Performance: 27.866 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 23:59:07,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 89.843 -7874.7 9846.9 -17722 -17722 0.00050479 0.00041907 0.00032383 1.7103e+05 2024-05-08 23:59:42,709 INFO [main.py:798]
{rank 0/128} MD step = 172700 step time: 00:00:00.424171 Performance: 27.868 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-09 00:00:14,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172700 34540 89.152 -7920.7 9771.2 -17692 -17692 0.00026668 0.00026668 0.00034288 1.7112e+05 2024-05-09 00:00:44,995 INFO [main.py:798]
{rank 0/128} MD step = 172800 step time: 00:00:00.380886 Performance: 27.868 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-09 00:01:09,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172800 34560 90.103 -8112.7 9875.4 -17988 -17988 0.00033335 0.00024763 0.00033811 1.712e+05 2024-05-09 00:01:42,991 INFO [main.py:798]
{rank 0/128} MD step = 172900 step time: 00:00:00.398854 Performance: 27.869 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-09 00:02:18,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172900 34580 90.717 -7901.4 9942.7 -17844 -17844 0.00027621 0.00026668 0.00053336 1.7131e+05 2024-05-09 00:02:55,128 INFO [main.py:798]
{rank 0/128} MD step = 173000 step time: 00:00:00.278483 Performance: 27.867 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-09 00:03:36,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 89.466 -8060.2 9805.5 -17866 -17866 0.00015239 0.00022858 0.00040002 1.7142e+05 2024-05-09 00:04:19,338 INFO [main.py:798]
{rank 0/128} MD step = 173100 step time: 00:00:00.409459 Performance: 27.861 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-09 00:04:38,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 89.593 -7924.2 9819.6 -17744 -17744 0.00022858 0.0003143 0.00043812 1.7156e+05 2024-05-09 00:05:13,428 INFO [main.py:798]
{rank 0/128} MD step = 173200 step time: 00:00:00.372412 Performance: 27.863 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-09 00:05:42,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173200 34640 90.317 -8044.6 9898.9 -17943 -17943 0.00034288 0.00030478 0.00022858 1.7162e+05 2024-05-09 00:06:18,221 INFO [main.py:798]
{rank 0/128} MD step = 173300 step time: 00:00:00.298993 Performance: 27.862 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-09 00:06:35,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173300 34660 89.316 -8084.8 9789.1 -17874 -17874 0.00026668 0.00027621 0.00028573 1.7177e+05 2024-05-09 00:07:11,034 INFO [main.py:798]
{rank 0/128} MD step = 173400 step time: 00:00:00.280012 Performance: 27.865 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-09 00:07:35,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173400 34680 89.743 -8009 9835.9 -17845 -17845 0.00026668 0.00011429 0.00029525 1.7184e+05 2024-05-09 00:08:05,211 INFO [main.py:798]
{rank 0/128} MD step = 173500 step time: 00:00:00.288276 Performance: 27.867 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-09 00:08:37,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 88.678 -8125.1 9719.2 -17844 -17844 0.00024763 0.00041907 0.00043812 1.7196e+05 2024-05-09 00:09:11,519 INFO [main.py:798]
{rank 0/128} MD step = 173600 step time: 00:00:00.387992 Performance: 27.865 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-09 00:09:46,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 89.345 -8157.8 9792.3 -17950 -17950 0.00025716 0.00043812 0.00037145 1.7208e+05 2024-05-09 00:10:22,694 INFO [main.py:798]
{rank 0/128} MD step = 173700 step time: 00:00:00.323747 Performance: 27.863 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-09 00:10:47,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173700 34740 89.846 -8052.5 9847.3 -17900 -17900 0.00038097 0.00011429 0.00043812 1.7217e+05 2024-05-09 00:11:25,128 INFO [main.py:798]
{rank 0/128} MD step = 173800 step time: 00:00:00.256235 Performance: 27.863 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-09 00:12:31,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173800 34760 89.739 -8076.9 9835.6 -17913 -17913 0.00041907 0.00026668 0.00026668 1.7226e+05 2024-05-09 00:13:08,393 INFO [main.py:798]
{rank 0/128} MD step = 173900 step time: 00:00:00.337489 Performance: 27.852 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-09 00:13:48,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173900 34780 89.361 -8044.7 9794.1 -17839 -17839 0.00033335 0.00038097 0.00038097 1.7239e+05 2024-05-09 00:14:27,547 INFO [main.py:798]
{rank 0/128} MD step = 174000 step time: 00:00:00.387071 Performance: 27.848 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-09 00:15:10,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174000 34800 91.1 -7867.2 9984.6 -17852 -17852 0.00022858 0.00020954 0.00029525 1.7249e+05 2024-05-09 00:15:45,300 INFO [main.py:798]
{rank 0/128} MD step = 174100 step time: 00:00:00.355130 Performance: 27.844 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-09 00:16:04,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 89.967 -7997.2 9860.5 -17858 -17858 0.00047622 0.00030478 0.0003143 1.7257e+05 2024-05-09 00:16:40,309 INFO [main.py:798]
{rank 0/128} MD step = 174200 step time: 00:00:00.411573 Performance: 27.846 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-09 00:17:05,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174200 34840 89.031 -8152.8 9757.9 -17911 -17911 0.00024763 0.00022858 0.00041907 1.727e+05 2024-05-09 00:17:37,598 INFO [main.py:798]
{rank 0/128} MD step = 174300 step time: 00:00:00.315074 Performance: 27.847 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-09 00:18:29,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174300 34860 91.155 -7771.3 9990.8 -17762 -17762 0.00057146 0.00022858 0.00026668 1.728e+05 2024-05-09 00:19:05,363 INFO [main.py:798]
{rank 0/128} MD step = 174400 step time: 00:00:00.367646 Performance: 27.840 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-09 00:19:28,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174400 34880 89.891 -7871.8 9852.1 -17724 -17724 0.00044764 0.0003143 0.00049527 1.729e+05 2024-05-09 00:20:04,585 INFO [main.py:798]
{rank 0/128} MD step = 174500 step time: 00:00:00.350980 Performance: 27.841 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-09 00:20:41,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 88.101 -8011.8 9655.9 -17668 -17668 0.00041907 0.00019049 0.00037145 1.7304e+05 2024-05-09 00:21:14,944 INFO [main.py:798]
{rank 0/128} MD step = 174600 step time: 00:00:00.289761 Performance: 27.839 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-09 00:21:53,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174600 34920 88.895 -7956.5 9743 -17700 -17700 0.00023811 0.00034288 0.00054289 1.7315e+05 2024-05-09 00:22:26,113 INFO [main.py:798]
{rank 0/128} MD step = 174700 step time: 00:00:00.325120 Performance: 27.837 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-09 00:23:28,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174700 34940 90.52 -7861.3 9921.1 -17782 -17782 0.00041907 0.00043812 0.00038097 1.7324e+05 2024-05-09 00:24:10,963 INFO [main.py:798]
{rank 0/128} MD step = 174800 step time: 00:00:00.455370 Performance: 27.826 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:25:00,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174800 34960 90.671 -7783.8 9937.6 -17721 -17721 0.0003143 0.00032383 0.00045717 1.7335e+05 2024-05-09 00:25:35,894 INFO [main.py:798]
{rank 0/128} MD step = 174900 step time: 00:00:00.363148 Performance: 27.820 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:26:21,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174900 34980 92.239 -7621.8 10109 -17731 -17731 0.00024763 0.00023811 0.0003524 1.7343e+05 2024-05-09 00:26:54,363 INFO [main.py:798]
{rank 0/128} MD step = 175000 step time: 00:00:00.342898 Performance: 27.816 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:27:13,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 90.11 -7905.4 9876.1 -17782 -17782 0.0003905 0.00021906 0.00032383 1.7353e+05 2024-05-09 00:27:47,244 INFO [main.py:798]
{rank 0/128} MD step = 175100 step time: 00:00:00.303156 Performance: 27.818 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:28:03,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175100 35020 88.462 -8200.4 9695.5 -17896 -17896 0.00026668 0.00032383 0.00046669 1.7362e+05 2024-05-09 00:28:38,051 INFO [main.py:798]
{rank 0/128} MD step = 175200 step time: 00:00:00.335105 Performance: 27.821 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:28:57,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175200 35040 89.47 -8137.1 9806 -17943 -17943 0.00034288 0.00038097 0.00053336 1.7374e+05 2024-05-09 00:29:32,238 INFO [main.py:798]
{rank 0/128} MD step = 175300 step time: 00:00:00.328258 Performance: 27.823 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:29:57,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 88.979 -8316.1 9752.2 -18068 -18068 0.00038097 0.00047622 0.00038097 1.7383e+05 2024-05-09 00:30:31,332 INFO [main.py:798]
{rank 0/128} MD step = 175400 step time: 00:00:00.402479 Performance: 27.824 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:30:49,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175400 35080 89.449 -8169.7 9803.8 -17973 -17973 0.00033335 0.00022858 0.00018096 1.7395e+05 2024-05-09 00:31:24,159 INFO [main.py:798]
{rank 0/128} MD step = 175500 step time: 00:00:00.295834 Performance: 27.826 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:31:51,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175500 35100 89.775 -8174 9839.5 -18013 -18013 0.00026192 0.00023811 0.00044764 1.7406e+05 2024-05-09 00:32:26,953 INFO [main.py:798]
{rank 0/128} MD step = 175600 step time: 00:00:00.332109 Performance: 27.826 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:33:04,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175600 35120 90.252 -8097.8 9891.7 -17990 -17990 0.00032383 0.00027621 0.00045717 1.7419e+05 2024-05-09 00:33:38,947 INFO [main.py:798]
{rank 0/128} MD step = 175700 step time: 00:00:00.342403 Performance: 27.823 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:34:39,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175700 35140 90.174 -8105.6 9883.1 -17989 -17989 0.0004286 0.00034288 0.00045717 1.7427e+05 2024-05-09 00:35:09,593 INFO [main.py:798]
{rank 0/128} MD step = 175800 step time: 00:00:00.323885 Performance: 27.816 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:35:32,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175800 35160 90.471 -7956.7 9915.8 -17872 -17872 0.00045717 0.00036193 0.00036193 1.7441e+05 2024-05-09 00:36:05,066 INFO [main.py:798]
{rank 0/128} MD step = 175900 step time: 00:00:00.346107 Performance: 27.818 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:36:40,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 90.914 -7873.2 9964.3 -17837 -17837 0.00057146 0.00028573 0.00049527 1.7454e+05 2024-05-09 00:37:15,230 INFO [main.py:798]
{rank 0/128} MD step = 176000 step time: 00:00:00.327244 Performance: 27.816 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:37:48,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 90.198 -8025.6 9885.8 -17911 -17911 0.00034288 0.00033335 0.00053336 1.7465e+05 2024-05-09 00:38:24,981 INFO [main.py:798]
{rank 0/128} MD step = 176100 step time: 00:00:00.340822 Performance: 27.814 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-09 00:39:22,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176100 35220 89.808 -8018.7 9843.1 -17862 -17862 0.00030478 0.00028573 0.00038097 1.7476e+05 2024-05-09 00:39:56,236 INFO [main.py:798]
{rank 0/128} MD step = 176200 step time: 00:00:00.351908 Performance: 27.806 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:40:44,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176200 35240 90.777 -7915.6 9949.3 -17865 -17865 0.00052384 0.00013334 0.00041907 1.7486e+05 2024-05-09 00:41:20,017 INFO [main.py:798]
{rank 0/128} MD step = 176300 step time: 00:00:00.327271 Performance: 27.801 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:42:32,504 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176300 35260 90.465 -7893.5 9915 -17809 -17809 0.00036193 0.00030478 0.00040955 1.7495e+05 2024-05-09 00:43:02,383 INFO [main.py:798]
{rank 0/128} MD step = 176400 step time: 00:00:00.318446 Performance: 27.791 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-09 00:43:34,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176400 35280 91.223 -7974.7 9998.2 -17973 -17973 0.00032383 0.00032383 0.00045717 1.7503e+05 2024-05-09 00:44:07,611 INFO [main.py:798]
{rank 0/128} MD step = 176500 step time: 00:00:00.286345 Performance: 27.790 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-09 00:44:23,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176500 35300 88.069 -8131.3 9652.5 -17784 -17784 0.00049527 0.00030478 0.00043812 1.7516e+05 2024-05-09 00:45:01,363 INFO [main.py:798]
{rank 0/128} MD step = 176600 step time: 00:00:00.289880 Performance: 27.792 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-09 00:45:29,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 90.379 -7933.1 9905.7 -17839 -17839 0.00040002 0.00032383 0.00039526 1.7528e+05 2024-05-09 00:46:03,422 INFO [main.py:798]
{rank 0/128} MD step = 176700 step time: 00:00:00.325690 Performance: 27.792 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-09 00:46:15,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176700 35340 90.163 -8033.4 9882 -17915 -17915 0.00038097 0.00027621 0.00047622 1.7536e+05 2024-05-09 00:46:54,059 INFO [main.py:798]
{rank 0/128} MD step = 176800 step time: 00:00:00.309742 Performance: 27.795 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:47:16,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176800 35360 89.441 -7975.9 9802.9 -17779 -17779 0.00019049 0.00029525 0.00053336 1.7546e+05 2024-05-09 00:47:52,412 INFO [main.py:798]
{rank 0/128} MD step = 176900 step time: 00:00:00.398273 Performance: 27.796 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:48:07,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176900 35380 90.369 -8046.2 9904.5 -17951 -17951 0.00017144 0.00026668 0.00051431 1.7553e+05 2024-05-09 00:48:41,879 INFO [main.py:798]
{rank 0/128} MD step = 177000 step time: 00:00:00.424466 Performance: 27.799 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:49:09,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177000 35400 91.002 -8033.6 9973.9 -18008 -18008 0.00048812 0.00022858 0.00033335 1.7564e+05 2024-05-09 00:49:46,896 INFO [main.py:798]
{rank 0/128} MD step = 177100 step time: 00:00:00.385557 Performance: 27.798 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:50:02,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177100 35420 89.84 -8012.4 9846.6 -17859 -17859 0.00030478 0.00026668 0.00023811 1.7577e+05 2024-05-09 00:50:34,561 INFO [main.py:798]
{rank 0/128} MD step = 177200 step time: 00:00:00.398471 Performance: 27.802 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:50:55,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177200 35440 89.965 -7716 9860.3 -17576 -17576 0.0003524 0.00034288 0.00041907 1.759e+05 2024-05-09 00:51:28,268 INFO [main.py:798]
{rank 0/128} MD step = 177300 step time: 00:00:00.329555 Performance: 27.804 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:51:49,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177300 35460 90.401 -7918.3 9908.1 -17826 -17826 0.00030478 0.00047622 0.00036193 1.7596e+05 2024-05-09 00:52:27,179 INFO [main.py:798]
{rank 0/128} MD step = 177400 step time: 00:00:00.276250 Performance: 27.805 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:52:49,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177400 35480 89.516 -8000.1 9811.1 -17811 -17811 0.00024763 0.00038097 0.00041907 1.7607e+05 2024-05-09 00:53:26,055 INFO [main.py:798]
{rank 0/128} MD step = 177500 step time: 00:00:00.263550 Performance: 27.806 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:54:12,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177500 35500 90.169 -7880.2 9882.7 -17763 -17763 0.00030478 0.00024763 0.00029525 1.7618e+05 2024-05-09 00:54:46,432 INFO [main.py:798]
{rank 0/128} MD step = 177600 step time: 00:00:00.386133 Performance: 27.801 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:55:30,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177600 35520 90.477 -7811.5 9916.4 -17728 -17728 0.00026668 0.00024763 0.00055241 1.7625e+05 2024-05-09 00:56:04,953 INFO [main.py:798]
{rank 0/128} MD step = 177700 step time: 00:00:00.292164 Performance: 27.797 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:56:20,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177700 35540 88.889 -8097.3 9742.4 -17840 -17840 0.00013334 0.00026668 0.00043812 1.7636e+05 2024-05-09 00:56:55,508 INFO [main.py:798]
{rank 0/128} MD step = 177800 step time: 00:00:00.339437 Performance: 27.800 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-09 00:58:18,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177800 35560 89.653 -8074.8 9826.1 -17901 -17901 0.00022858 0.0004286 0.00038097 1.7643e+05 2024-05-09 00:58:55,311 INFO [main.py:798]
{rank 0/128} MD step = 177900 step time: 00:00:00.381392 Performance: 27.786 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-09 00:59:26,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177900 35580 89.977 -8083.6 9861.6 -17945 -17945 0.00020954 0.00041907 0.00049527 1.7654e+05 2024-05-09 01:00:00,920 INFO [main.py:798]
{rank 0/128} MD step = 178000 step time: 00:00:00.325528 Performance: 27.785 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-09 01:01:11,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178000 35600 90.81 -8047.6 9952.9 -18000 -18000 0.00030478 0.00028573 0.00020954 1.7664e+05 2024-05-09 01:01:44,611 INFO [main.py:798]
{rank 0/128} MD step = 178100 step time: 00:00:00.396863 Performance: 27.774 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-09 01:02:13,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178100 35620 89.991 -7958.5 9863.1 -17822 -17822 0.00039526 0.00020715 0.00026668 1.7672e+05 2024-05-09 01:02:50,610 INFO [main.py:798]
{rank 0/128} MD step = 178200 step time: 00:00:00.409884 Performance: 27.773 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-09 01:03:07,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178200 35640 89.832 -7937.5 9845.7 -17783 -17783 0.00033335 0.00017144 0.00034288 1.7683e+05 2024-05-09 01:03:46,715 INFO [main.py:798]
{rank 0/128} MD step = 178300 step time: 00:00:00.402131 Performance: 27.775 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-09 01:04:02,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178300 35660 90.108 -8170.6 9875.9 -18047 -18047 0.00041907 0.00012382 0.00045717 1.7691e+05 2024-05-09 01:04:41,803 INFO [main.py:798]
{rank 0/128} MD step = 178400 step time: 00:00:00.376459 Performance: 27.777 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-09 01:05:06,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178400 35680 90.318 -7915.8 9899 -17815 -17815 0.00038097 0.00020001 0.00041907 1.7703e+05 2024-05-09 01:05:42,444 INFO [main.py:798]
{rank 0/128} MD step = 178500 step time: 00:00:00.270540 Performance: 27.777 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-09 01:06:16,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178500 35700 90.752 -8016.1 9946.5 -17963 -17963 0.00041907 0.00022858 0.0005286 1.7718e+05 2024-05-09 01:06:50,233 INFO [main.py:798]
{rank 0/128} MD step = 178600 step time: 00:00:00.329220 Performance: 27.776 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-09 01:08:08,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178600 35720 90.507 -7936.5 9919.6 -17856 -17856 0.00032383 0.00032383 0.00044764 1.7726e+05 2024-05-09 01:08:43,022 INFO [main.py:798]
{rank 0/128} MD step = 178700 step time: 00:00:00.382008 Performance: 27.763 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-09 01:09:38,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 89.419 -7943.6 9800.4 -17744 -17744 0.00030478 0.00015239 0.00045717 1.7738e+05 2024-05-09 01:10:23,630 INFO [main.py:798]
{rank 0/128} MD step = 178800 step time: 00:00:00.397898 Performance: 27.753 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-09 01:10:41,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178800 35760 89.302 -8061.3 9787.6 -17849 -17849 0.00038097 0.00030478 0.00051431 1.7747e+05 2024-05-09 01:11:13,551 INFO [main.py:798]
{rank 0/128} MD step = 178900 step time: 00:00:00.350261 Performance: 27.757 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-09 01:11:41,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178900 35780 88.607 -8280.7 9711.4 -17992 -17992 0.00024763 0.00032383 0.00043812 1.7757e+05 2024-05-09 01:12:14,793 INFO [main.py:798]
{rank 0/128} MD step = 179000 step time: 00:00:00.347537 Performance: 27.757 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-09 01:13:01,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179000 35800 89.706 -8164.1 9831.9 -17996 -17996 0.00051431 0.00032383 0.00053336 1.7766e+05 2024-05-09 01:13:35,797 INFO [main.py:798]
{rank 0/128} MD step = 179100 step time: 00:00:00.281037 Performance: 27.752 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-09 01:13:59,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179100 35820 90.312 -7950.6 9898.3 -17849 -17849 0.00033335 0.00032383 0.00030478 1.7776e+05 2024-05-09 01:14:34,126 INFO [main.py:798]
{rank 0/128} MD step = 179200 step time: 00:00:00.365505 Performance: 27.753 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-09 01:14:49,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179200 35840 90.024 -8094.2 9866.7 -17961 -17961 0.00041907 0.00018572 0.00053336 1.7788e+05 2024-05-09 01:15:20,769 INFO [main.py:798]
{rank 0/128} MD step = 179300 step time: 00:00:00.304481 Performance: 27.757 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-09 01:16:24,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179300 35860 89.57 -7965.1 9817 -17782 -17782 0.0003524 0.00015715 0.00045717 1.7801e+05 2024-05-09 01:17:00,046 INFO [main.py:798]
{rank 0/128} MD step = 179400 step time: 00:00:00.385841 Performance: 27.748 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-09 01:17:57,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179400 35880 88.447 -8263.4 9693.9 -17957 -17957 0.00024763 0.00024763 0.00030478 1.7812e+05 2024-05-09 01:18:32,636 INFO [main.py:798]
{rank 0/128} MD step = 179500 step time: 00:00:00.299025 Performance: 27.740 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:19:00,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 90.656 -8135 9936 -18071 -18071 0.00028573 0.00020954 0.00032383 1.7822e+05 2024-05-09 01:19:33,208 INFO [main.py:798]
{rank 0/128} MD step = 179600 step time: 00:00:00.353940 Performance: 27.741 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:19:57,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179600 35920 89.256 -8090.3 9782.6 -17873 -17873 0.00038097 0.00020954 0.00027621 1.7834e+05 2024-05-09 01:20:32,354 INFO [main.py:798]
{rank 0/128} MD step = 179700 step time: 00:00:00.344739 Performance: 27.741 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:21:19,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 89.508 -8093 9810.2 -17903 -17903 0.00027621 0.00049527 0.00054289 1.7845e+05 2024-05-09 01:21:52,464 INFO [main.py:798]
{rank 0/128} MD step = 179800 step time: 00:00:00.431711 Performance: 27.737 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:22:16,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179800 35960 90.294 -8010.2 9896.3 -17906 -17906 0.00034288 0.00030478 0.00026668 1.7856e+05 2024-05-09 01:22:49,306 INFO [main.py:798]
{rank 0/128} MD step = 179900 step time: 00:00:00.356847 Performance: 27.738 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:23:13,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 91.074 -7990.4 9981.8 -17972 -17972 0.00036193 0.00047622 0.00041907 1.7862e+05 2024-05-09 01:23:50,955 INFO [main.py:798]
{rank 0/128} MD step = 180000 step time: 00:00:00.386266 Performance: 27.739 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:24:13,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 89.756 -8020.3 9837.4 -17858 -17858 0.00038097 0.00030478 0.00030478 1.7873e+05 2024-05-09 01:24:52,167 INFO [main.py:798]
{rank 0/128} MD step = 180100 step time: 00:00:00.326384 Performance: 27.739 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:25:25,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180100 36020 88.796 -8294.2 9732.2 -18026 -18026 0.00045717 0.00045717 0.00040955 1.7883e+05 2024-05-09 01:25:57,216 INFO [main.py:798]
{rank 0/128} MD step = 180200 step time: 00:00:00.333528 Performance: 27.738 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:26:39,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180200 36040 91.283 -8030.8 10005 -18036 -18036 0.00024763 0.00019049 0.00041907 1.7895e+05 2024-05-09 01:27:16,440 INFO [main.py:798]
{rank 0/128} MD step = 180300 step time: 00:00:00.345378 Performance: 27.734 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:27:37,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180300 36060 90.188 -8033.7 9884.7 -17918 -17918 0.00028573 0.00034288 0.00053336 1.7906e+05 2024-05-09 01:28:09,508 INFO [main.py:798]
{rank 0/128} MD step = 180400 step time: 00:00:00.274201 Performance: 27.736 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:28:32,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 89.706 -8167.2 9831.9 -17999 -17999 0.00030478 0.00028573 0.00026668 1.7914e+05 2024-05-09 01:29:04,413 INFO [main.py:798]
{rank 0/128} MD step = 180500 step time: 00:00:00.352143 Performance: 27.738 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:30:01,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180500 36100 90.167 -8069.7 9882.4 -17952 -17952 0.00019049 0.00029525 0.00030478 1.7925e+05 2024-05-09 01:30:35,465 INFO [main.py:798]
{rank 0/128} MD step = 180600 step time: 00:00:00.339176 Performance: 27.731 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-09 01:31:57,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180600 36120 89.266 -7991.5 9783.7 -17775 -17775 0.00030478 0.00038097 0.00041907 1.7938e+05 2024-05-09 01:32:27,059 INFO [main.py:798]
{rank 0/128} MD step = 180700 step time: 00:00:00.303026 Performance: 27.719 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-09 01:34:19,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180700 36140 90.039 -7913.4 9868.4 -17782 -17782 0.00053336 0.00041907 0.00042383 1.7952e+05 2024-05-09 01:34:52,036 INFO [main.py:798]
{rank 0/128} MD step = 180800 step time: 00:00:00.314176 Performance: 27.699 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-09 01:35:39,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 89.332 -8164.6 9790.9 -17956 -17956 0.00030478 0.00024763 0.00043812 1.7961e+05 2024-05-09 01:36:15,895 INFO [main.py:798]
{rank 0/128} MD step = 180900 step time: 00:00:00.427006 Performance: 27.693 ns/day 0.867 hours/ns 1.603 steps/s 2024-05-09 01:37:17,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180900 36180 90.802 -7815.9 9952 -17768 -17768 0.00041907 0.00030478 0.00045717 1.7973e+05 2024-05-09 01:37:52,108 INFO [main.py:798]
{rank 0/128} MD step = 181000 step time: 00:00:00.382982 Performance: 27.685 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:38:09,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 90.97 -7756.4 9970.5 -17727 -17727 0.00046669 0.00015239 0.00050479 1.7982e+05 2024-05-09 01:38:44,932 INFO [main.py:798]
{rank 0/128} MD step = 181100 step time: 00:00:00.376333 Performance: 27.687 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:39:13,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181100 36220 90.381 -7766.2 9905.9 -17672 -17672 0.00024763 0.00034288 0.00053336 1.7991e+05 2024-05-09 01:39:53,203 INFO [main.py:798]
{rank 0/128} MD step = 181200 step time: 00:00:00.309668 Performance: 27.686 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:40:16,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181200 36240 89.984 -7942.7 9862.4 -17805 -17805 0.00026668 0.00026668 0.00048574 1.8004e+05 2024-05-09 01:40:50,709 INFO [main.py:798]
{rank 0/128} MD step = 181300 step time: 00:00:00.268308 Performance: 27.687 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:41:30,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181300 36260 90.743 -7820.3 9945.5 -17766 -17766 0.00026668 0.00037145 0.00030478 1.8013e+05 2024-05-09 01:42:01,852 INFO [main.py:798]
{rank 0/128} MD step = 181400 step time: 00:00:00.398371 Performance: 27.685 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:42:18,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 90.722 -7841.5 9943.2 -17785 -17785 0.00013334 0.00040002 0.00055241 1.8024e+05 2024-05-09 01:42:50,544 INFO [main.py:798]
{rank 0/128} MD step = 181500 step time: 00:00:00.369873 Performance: 27.688 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:43:20,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181500 36300 88.755 -8058 9727.7 -17786 -17786 0.00041907 0.00020477 0.00043812 1.8036e+05 2024-05-09 01:43:55,761 INFO [main.py:798]
{rank 0/128} MD step = 181600 step time: 00:00:00.322455 Performance: 27.688 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:44:35,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181600 36320 90.141 -7835.9 9879.5 -17715 -17715 0.00032383 0.00024763 0.00030954 1.8045e+05 2024-05-09 01:45:09,072 INFO [main.py:798]
{rank 0/128} MD step = 181700 step time: 00:00:00.295923 Performance: 27.685 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:46:14,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181700 36340 90.785 -8000.4 9950.1 -17950 -17950 0.0003143 0.00040002 0.00030478 1.8052e+05 2024-05-09 01:46:50,647 INFO [main.py:798]
{rank 0/128} MD step = 181800 step time: 00:00:00.292996 Performance: 27.675 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:47:10,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181800 36360 90.401 -7924.2 9908.1 -17832 -17832 0.00020954 0.00029525 0.00045717 1.8066e+05 2024-05-09 01:47:45,955 INFO [main.py:798]
{rank 0/128} MD step = 181900 step time: 00:00:00.316075 Performance: 27.677 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:48:12,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181900 36380 90.693 -7759.8 9940 -17700 -17700 0.00017144 0.00033335 0.00037145 1.8078e+05 2024-05-09 01:48:48,080 INFO [main.py:798]
{rank 0/128} MD step = 182000 step time: 00:00:00.312378 Performance: 27.677 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:49:23,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 90.776 -7817.4 9949.2 -17767 -17767 0.00018096 0.00051431 0.00033335 1.8087e+05 2024-05-09 01:50:00,519 INFO [main.py:798]
{rank 0/128} MD step = 182100 step time: 00:00:00.288183 Performance: 27.675 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-09 01:50:32,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182100 36420 89.509 -7955.2 9810.3 -17765 -17765 0.00021906 0.00030478 0.00024763 1.8098e+05 2024-05-09 01:51:06,967 INFO [main.py:798]
{rank 0/128} MD step = 182200 step time: 00:00:00.318125 Performance: 27.674 ns/day 0.867 hours/ns 1.601 steps/s 2024-05-09 01:52:01,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182200 36440 90.327 -7692.7 9900 -17593 -17593 0.00049527 7.6195e-05 0.00032383 1.811e+05 2024-05-09 01:52:38,877 INFO [main.py:798]
{rank 0/128} MD step = 182300 step time: 00:00:00.347010 Performance: 27.667 ns/day 0.867 hours/ns 1.601 steps/s 2024-05-09 01:53:33,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182300 36460 90.196 -7764.7 9885.6 -17650 -17650 0.0003143 0.00041907 0.00045717 1.8122e+05 2024-05-09 01:54:08,511 INFO [main.py:798]
{rank 0/128} MD step = 182400 step time: 00:00:00.315728 Performance: 27.660 ns/day 0.868 hours/ns 1.601 steps/s 2024-05-09 01:55:16,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182400 36480 89.776 -7927.7 9839.5 -17767 -17767 0.00032383 0.00028573 0.00026668 1.8128e+05 2024-05-09 01:55:55,271 INFO [main.py:798]
{rank 0/128} MD step = 182500 step time: 00:00:00.321421 Performance: 27.649 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-09 01:56:34,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 89.256 -8098.4 9782.6 -17881 -17881 0.00024763 0.00030478 0.00038574 1.8138e+05 2024-05-09 01:57:05,014 INFO [main.py:798]
{rank 0/128} MD step = 182600 step time: 00:00:00.279229 Performance: 27.648 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-09 01:57:42,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182600 36520 89.436 -7824.8 9802.3 -17627 -17627 0.00059051 0.00030478 0.00045717 1.8155e+05 2024-05-09 01:58:14,900 INFO [main.py:798]
{rank 0/128} MD step = 182700 step time: 00:00:00.378727 Performance: 27.646 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-09 01:58:54,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 90.201 -7972.1 9886.2 -17858 -17858 0.00030478 0.00032859 0.00032383 1.816e+05 2024-05-09 01:59:33,603 INFO [main.py:798]
{rank 0/128} MD step = 182800 step time: 00:00:00.279270 Performance: 27.642 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-09 02:00:07,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182800 36560 91.339 -7665.4 10011 -17676 -17676 0.00051431 0.00030478 0.00040002 1.8173e+05 2024-05-09 02:00:42,789 INFO [main.py:798]
{rank 0/128} MD step = 182900 step time: 00:00:00.433879 Performance: 27.640 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-09 02:01:12,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182900 36580 89.409 -7940.9 9799.3 -17740 -17740 0.00041431 0.00046669 0.00047622 1.8186e+05 2024-05-09 02:01:47,695 INFO [main.py:798]
{rank 0/128} MD step = 183000 step time: 00:00:00.376439 Performance: 27.640 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-09 02:02:42,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 89.883 -7948.5 9851.3 -17800 -17800 0.00030478 0.00043812 0.00034288 1.8196e+05 2024-05-09 02:03:16,175 INFO [main.py:798]
{rank 0/128} MD step = 183100 step time: 00:00:00.381485 Performance: 27.633 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-09 02:04:18,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183100 36620 89.851 -8031.6 9847.8 -17879 -17879 0.00044764 0.00035716 0.00041907 1.8205e+05 2024-05-09 02:04:55,041 INFO [main.py:798]
{rank 0/128} MD step = 183200 step time: 00:00:00.421789 Performance: 27.625 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-09 02:05:20,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183200 36640 89.099 -7995.5 9765.4 -17761 -17761 0.00038097 0.00017144 0.00049527 1.8215e+05 2024-05-09 02:05:57,156 INFO [main.py:798]
{rank 0/128} MD step = 183300 step time: 00:00:00.339967 Performance: 27.625 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-09 02:06:34,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183300 36660 89.713 -8009.7 9832.7 -17842 -17842 0.00030478 0.00045717 0.00030478 1.8224e+05 2024-05-09 02:07:05,724 INFO [main.py:798]
{rank 0/128} MD step = 183400 step time: 00:00:00.314039 Performance: 27.623 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-09 02:07:29,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183400 36680 90.225 -8121.5 9888.8 -18010 -18010 0.00022858 0.00026668 0.00030478 1.8233e+05 2024-05-09 02:08:00,241 INFO [main.py:798]
{rank 0/128} MD step = 183500 step time: 00:00:00.294534 Performance: 27.625 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-09 02:08:52,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 89.783 -7892.6 9840.3 -17733 -17733 0.00034288 0.00019049 0.00028573 1.8247e+05 2024-05-09 02:09:30,960 INFO [main.py:798]
{rank 0/128} MD step = 183600 step time: 00:00:00.317864 Performance: 27.618 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-09 02:10:23,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183600 36720 88.349 -8245.2 9683.1 -17928 -17928 0.00036193 0.00024763 0.00038097 1.8254e+05 2024-05-09 02:11:00,076 INFO [main.py:798]
{rank 0/128} MD step = 183700 step time: 00:00:00.343809 Performance: 27.612 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-09 02:11:32,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183700 36740 89.576 -7982.7 9817.6 -17800 -17800 0.00020954 0.00022858 0.00038097 1.8264e+05 2024-05-09 02:12:09,954 INFO [main.py:798]
{rank 0/128} MD step = 183800 step time: 00:00:00.309524 Performance: 27.610 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-09 02:13:30,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183800 36760 90.17 -8037.9 9882.8 -17921 -17921 0.00026668 0.00029049 0.00040955 1.8274e+05 2024-05-09 02:14:04,359 INFO [main.py:798]
{rank 0/128} MD step = 183900 step time: 00:00:00.399488 Performance: 27.598 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-09 02:14:42,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183900 36780 91.532 -7774.3 10032 -17806 -17806 0.00030478 0.00028573 0.00045717 1.8286e+05 2024-05-09 02:15:17,780 INFO [main.py:798]
{rank 0/128} MD step = 184000 step time: 00:00:00.307395 Performance: 27.595 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-09 02:16:43,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 90.144 -7853.5 9879.9 -17733 -17733 0.00036193 0.00030478 0.00050003 1.8298e+05 2024-05-09 02:17:17,531 INFO [main.py:798]
{rank 0/128} MD step = 184100 step time: 00:00:00.404466 Performance: 27.582 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-09 02:17:54,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184100 36820 91.097 -7708.6 9984.3 -17693 -17693 0.00028573 0.00017144 0.00034288 1.8304e+05 2024-05-09 02:18:30,153 INFO [main.py:798]
{rank 0/128} MD step = 184200 step time: 00:00:00.341806 Performance: 27.579 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-09 02:19:25,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 90.042 -8034.8 9868.7 -17904 -17904 0.0003905 0.00022858 0.00028573 1.8316e+05 2024-05-09 02:19:58,437 INFO [main.py:798]
{rank 0/128} MD step = 184300 step time: 00:00:00.344273 Performance: 27.573 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-09 02:20:29,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184300 36860 89.466 -8159.2 9805.6 -17965 -17965 0.00041907 0.00030478 0.00053336 1.8327e+05 2024-05-09 02:21:06,411 INFO [main.py:798]
{rank 0/128} MD step = 184400 step time: 00:00:00.294681 Performance: 27.572 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-09 02:21:33,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184400 36880 90.185 -8013.7 9884.4 -17898 -17898 0.00041907 0.00038097 0.00022858 1.8341e+05 2024-05-09 02:22:05,651 INFO [main.py:798]
{rank 0/128} MD step = 184500 step time: 00:00:00.273936 Performance: 27.573 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-09 02:22:48,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 90.18 -8016.6 9883.8 -17900 -17900 0.00036193 0.00026668 0.00036193 1.8351e+05 2024-05-09 02:23:22,805 INFO [main.py:798]
{rank 0/128} MD step = 184600 step time: 00:00:00.343965 Performance: 27.569 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-09 02:24:21,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184600 36920 89.56 -8115.1 9815.9 -17931 -17931 0.00051431 0.00030478 0.00030478 1.8364e+05 2024-05-09 02:24:54,677 INFO [main.py:798]
{rank 0/128} MD step = 184700 step time: 00:00:00.307970 Performance: 27.562 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-09 02:25:22,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 91.38 -7934.2 10015 -17949 -17949 0.00022858 0.00026668 0.00043812 1.8373e+05 2024-05-09 02:25:57,135 INFO [main.py:798]
{rank 0/128} MD step = 184800 step time: 00:00:00.314159 Performance: 27.562 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-09 02:26:25,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184800 36960 91.016 -7907.8 9975.4 -17883 -17883 0.00038097 0.00015239 0.00045717 1.8387e+05 2024-05-09 02:26:59,719 INFO [main.py:798]
{rank 0/128} MD step = 184900 step time: 00:00:00.387373 Performance: 27.562 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-09 02:27:30,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184900 36980 90.216 -8014.2 9887.8 -17902 -17902 0.00011429 0.00028573 0.00036193 1.8398e+05 2024-05-09 02:28:06,587 INFO [main.py:798]
{rank 0/128} MD step = 185000 step time: 00:00:00.349819 Performance: 27.561 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-09 02:28:32,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185000 37000 90.134 -7993.1 9878.8 -17872 -17872 0.00047622 0.00015239 0.00045717 1.8411e+05 2024-05-09 02:29:04,731 INFO [main.py:798]
{rank 0/128} MD step = 185100 step time: 00:00:00.321138 Performance: 27.562 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-09 02:30:49,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185100 37020 90.165 -7959.6 9882.2 -17842 -17842 0.00038097 0.00022858 0.00034288 1.842e+05 2024-05-09 02:31:23,967 INFO [main.py:798]
{rank 0/128} MD step = 185200 step time: 00:00:00.405395 Performance: 27.544 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-09 02:32:28,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185200 37040 89.139 -8035.9 9769.7 -17806 -17806 0.00035716 0.00045717 0.00029525 1.8429e+05 2024-05-09 02:33:02,352 INFO [main.py:798]
{rank 0/128} MD step = 185300 step time: 00:00:00.385618 Performance: 27.536 ns/day 0.872 hours/ns 1.594 steps/s 2024-05-09 02:33:42,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185300 37060 90.984 -7985.7 9972 -17958 -17958 0.00038097 0.00026668 0.0003143 1.8437e+05 2024-05-09 02:34:17,726 INFO [main.py:798]
{rank 0/128} MD step = 185400 step time: 00:00:00.275843 Performance: 27.533 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-09 02:35:02,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185400 37080 90.541 -8044.9 9923.4 -17968 -17968 0.00030478 0.00045717 0.00045717 1.8446e+05 2024-05-09 02:35:37,289 INFO [main.py:798]
{rank 0/128} MD step = 185500 step time: 00:00:00.383638 Performance: 27.529 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-09 02:36:09,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185500 37100 89.887 -8101.6 9851.7 -17953 -17953 0.00034288 0.0003524 0.00026668 1.8456e+05 2024-05-09 02:36:44,028 INFO [main.py:798]
{rank 0/128} MD step = 185600 step time: 00:00:00.338346 Performance: 27.528 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-09 02:38:45,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185600 37120 90.346 -8156.4 9902 -18058 -18058 0.00049527 0.00020954 0.00048574 1.8463e+05 2024-05-09 02:39:20,401 INFO [main.py:798]
{rank 0/128} MD step = 185700 step time: 00:00:00.319130 Performance: 27.506 ns/day 0.873 hours/ns 1.592 steps/s 2024-05-09 02:40:29,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185700 37140 89.42 -8154 9800.6 -17955 -17955 0.00047622 0.00030478 0.00040002 1.8473e+05 2024-05-09 02:41:04,923 INFO [main.py:798]
{rank 0/128} MD step = 185800 step time: 00:00:00.368995 Performance: 27.496 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:41:23,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185800 37160 91.625 -8006.1 10042 -18048 -18048 0.00024763 0.00020954 0.00053336 1.8483e+05 2024-05-09 02:41:57,945 INFO [main.py:798]
{rank 0/128} MD step = 185900 step time: 00:00:00.402512 Performance: 27.498 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:42:19,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185900 37180 90.233 -8228.2 9889.6 -18118 -18118 0.00026668 0.00026668 0.00045717 1.8496e+05 2024-05-09 02:42:55,807 INFO [main.py:798]
{rank 0/128} MD step = 186000 step time: 00:00:00.320670 Performance: 27.500 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:43:24,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 90.696 -8060.9 9940.4 -18001 -18001 0.00041907 0.00034288 0.00038097 1.8506e+05 2024-05-09 02:43:56,085 INFO [main.py:798]
{rank 0/128} MD step = 186100 step time: 00:00:00.281205 Performance: 27.500 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:44:45,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 90.548 -8053.4 9924.1 -17978 -17978 0.00032859 0.00042383 0.00036193 1.8516e+05 2024-05-09 02:45:21,597 INFO [main.py:798]
{rank 0/128} MD step = 186200 step time: 00:00:00.328439 Performance: 27.495 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:45:49,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 91.293 -8155.1 10006 -18161 -18161 0.00019049 0.00036193 0.00030478 1.8529e+05 2024-05-09 02:46:25,169 INFO [main.py:798]
{rank 0/128} MD step = 186300 step time: 00:00:00.306815 Performance: 27.495 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:46:37,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186300 37260 89.399 -8248.7 9798.2 -18047 -18047 0.00028573 0.00015239 0.00045717 1.8541e+05 2024-05-09 02:47:13,712 INFO [main.py:798]
{rank 0/128} MD step = 186400 step time: 00:00:00.353289 Performance: 27.498 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:48:04,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 89.396 -8132 9797.9 -17930 -17930 0.00045717 0.00045717 0.00041907 1.855e+05 2024-05-09 02:48:35,696 INFO [main.py:798]
{rank 0/128} MD step = 186500 step time: 00:00:00.298054 Performance: 27.494 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:48:49,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 89.726 -8343.7 9834.1 -18178 -18178 0.00026668 0.00028573 0.00040478 1.8556e+05 2024-05-09 02:49:23,007 INFO [main.py:798]
{rank 0/128} MD step = 186600 step time: 00:00:00.366157 Performance: 27.497 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:49:49,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 89.024 -8354.8 9757.2 -18112 -18112 0.00025716 0.00034288 0.0003905 1.8569e+05 2024-05-09 02:50:23,773 INFO [main.py:798]
{rank 0/128} MD step = 186700 step time: 00:00:00.310785 Performance: 27.498 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:50:45,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186700 37340 89.57 -8389.7 9817 -18207 -18207 0.00040002 0.00024763 0.00046669 1.858e+05 2024-05-09 02:51:28,898 INFO [main.py:798]
{rank 0/128} MD step = 186800 step time: 00:00:00.327155 Performance: 27.497 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:52:12,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186800 37360 91.145 -8118.7 9989.6 -18108 -18108 0.00032383 0.00028573 0.0003524 1.8593e+05 2024-05-09 02:52:46,120 INFO [main.py:798]
{rank 0/128} MD step = 186900 step time: 00:00:00.364074 Performance: 27.494 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-09 02:55:00,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186900 37380 89.464 -8170.8 9805.3 -17976 -17976 0.00030478 0.0003143 0.0004286 1.8604e+05 2024-05-09 02:55:44,603 INFO [main.py:798]
{rank 0/128} MD step = 187000 step time: 00:00:00.368775 Performance: 27.467 ns/day 0.874 hours/ns 1.590 steps/s 2024-05-09 02:56:21,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 91.505 -7996.7 10029 -18026 -18026 0.00028573 0.00045717 0.00048574 1.8614e+05 2024-05-09 02:56:55,978 INFO [main.py:798]
{rank 0/128} MD step = 187100 step time: 00:00:00.313710 Performance: 27.465 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-09 02:57:36,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 89.412 -8400.2 9799.6 -18200 -18200 0.00030478 0.00022858 0.00030478 1.8621e+05 2024-05-09 02:58:08,126 INFO [main.py:798]
{rank 0/128} MD step = 187200 step time: 00:00:00.288628 Performance: 27.463 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-09 02:58:39,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187200 37440 89.534 -8243.9 9813.1 -18057 -18057 0.00022858 0.00045717 0.00038097 1.8636e+05 2024-05-09 02:59:12,577 INFO [main.py:798]
{rank 0/128} MD step = 187300 step time: 00:00:00.382436 Performance: 27.462 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-09 02:59:35,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187300 37460 89.822 -8238.4 9844.6 -18083 -18083 0.00024763 0.00032383 0.00053336 1.8642e+05 2024-05-09 03:00:10,409 INFO [main.py:798]
{rank 0/128} MD step = 187400 step time: 00:00:00.364503 Performance: 27.463 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-09 03:01:06,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187400 37480 90.247 -8146.9 9891.2 -18038 -18038 0.00030478 0.00010477 0.00038097 1.8653e+05 2024-05-09 03:01:40,492 INFO [main.py:798]
{rank 0/128} MD step = 187500 step time: 00:00:00.375046 Performance: 27.457 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-09 03:03:03,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 89.82 -8173 9844.4 -18017 -18017 0.00015239 0.00013334 0.00041193 1.8665e+05 2024-05-09 03:03:50,719 INFO [main.py:798]
{rank 0/128} MD step = 187600 step time: 00:00:00.343401 Performance: 27.441 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-09 03:04:23,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187600 37520 89.457 -8377.6 9804.6 -18182 -18182 0.00038097 0.00045717 0.0003905 1.8673e+05 2024-05-09 03:05:12,101 INFO [main.py:798]
{rank 0/128} MD step = 187700 step time: 00:00:00.363377 Performance: 27.437 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-09 03:06:13,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187700 37540 89.39 -8366.1 9797.3 -18163 -18163 0.00051431 0.00036193 0.00036193 1.8685e+05 2024-05-09 03:06:47,670 INFO [main.py:798]
{rank 0/128} MD step = 187800 step time: 00:00:00.354858 Performance: 27.430 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-09 03:08:19,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 90.423 -8065.4 9910.5 -17976 -17976 0.00028573 0.00038097 0.00032383 1.8698e+05 2024-05-09 03:08:58,118 INFO [main.py:798]
{rank 0/128} MD step = 187900 step time: 00:00:00.402596 Performance: 27.414 ns/day 0.875 hours/ns 1.586 steps/s 2024-05-09 03:09:18,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 89.961 -8172 9859.8 -18032 -18032 0.00041907 0.00027144 0.00045717 1.871e+05 2024-05-09 03:09:54,881 INFO [main.py:798]
{rank 0/128} MD step = 188000 step time: 00:00:00.309636 Performance: 27.415 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-09 03:11:31,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 89.043 -8251.3 9759.3 -18011 -18011 0.00048574 0.00026668 0.00053336 1.8721e+05 2024-05-09 03:12:04,233 INFO [main.py:798]
{rank 0/128} MD step = 188100 step time: 00:00:00.369717 Performance: 27.400 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-09 03:12:51,818 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188100 37620 89.605 -8321.9 9820.8 -18143 -18143 0.00034288 0.00034288 0.0003524 1.8732e+05 2024-05-09 03:13:22,111 INFO [main.py:798]
{rank 0/128} MD step = 188200 step time: 00:00:00.263747 Performance: 27.397 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:13:52,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188200 37640 89.187 -8262.9 9775 -18038 -18038 0.00029525 0.00020954 0.00028573 1.8743e+05 2024-05-09 03:14:25,336 INFO [main.py:798]
{rank 0/128} MD step = 188300 step time: 00:00:00.437201 Performance: 27.397 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:14:40,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 89.847 -8334.7 9847.3 -18182 -18182 0.00045717 0.00026668 0.00024763 1.8751e+05 2024-05-09 03:15:12,578 INFO [main.py:798]
{rank 0/128} MD step = 188400 step time: 00:00:00.347306 Performance: 27.400 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-09 03:15:30,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188400 37680 90.78 -8117.7 9949.6 -18067 -18067 0.00015239 0.00046669 0.00036193 1.8766e+05 2024-05-09 03:16:04,265 INFO [main.py:798]
{rank 0/128} MD step = 188500 step time: 00:00:00.388154 Performance: 27.403 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-09 03:16:47,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 90.167 -8302.6 9882.4 -18185 -18185 0.00038097 0.00036193 0.00038097 1.8772e+05 2024-05-09 03:17:27,073 INFO [main.py:798]
{rank 0/128} MD step = 188600 step time: 00:00:00.264544 Performance: 27.398 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-09 03:18:43,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188600 37720 90.587 -8137.4 9928.5 -18066 -18066 0.00033335 0.00038097 0.00047622 1.8787e+05 2024-05-09 03:19:18,672 INFO [main.py:798]
{rank 0/128} MD step = 188700 step time: 00:00:00.449936 Performance: 27.387 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:19:44,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188700 37740 88.996 -8209.7 9754.1 -17964 -17964 0.00034288 0.00024763 0.00030478 1.8795e+05 2024-05-09 03:20:21,857 INFO [main.py:798]
{rank 0/128} MD step = 188800 step time: 00:00:00.375848 Performance: 27.387 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:21:17,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188800 37760 90.396 -8105.3 9907.5 -18013 -18013 0.00038097 0.00047622 0.00028573 1.8809e+05 2024-05-09 03:21:48,931 INFO [main.py:798]
{rank 0/128} MD step = 188900 step time: 00:00:00.337331 Performance: 27.382 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:22:15,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188900 37780 89.266 -8185.2 9783.7 -17969 -17969 0.00044764 0.00030478 0.00036193 1.8822e+05 2024-05-09 03:22:51,907 INFO [main.py:798]
{rank 0/128} MD step = 189000 step time: 00:00:00.349630 Performance: 27.382 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:23:16,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189000 37800 89.882 -8392.8 9851.1 -18244 -18244 0.00043812 0.00020954 0.00045717 1.8829e+05 2024-05-09 03:23:52,725 INFO [main.py:798]
{rank 0/128} MD step = 189100 step time: 00:00:00.305062 Performance: 27.382 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:24:15,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189100 37820 91.101 -8153 9984.7 -18138 -18138 0.00026668 0.00032383 0.00055241 1.8837e+05 2024-05-09 03:24:50,232 INFO [main.py:798]
{rank 0/128} MD step = 189200 step time: 00:00:00.286532 Performance: 27.384 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:25:12,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189200 37840 91.28 -8312.2 10004 -18317 -18317 0.00038097 0.00037621 0.00056194 1.8851e+05 2024-05-09 03:25:46,046 INFO [main.py:798]
{rank 0/128} MD step = 189300 step time: 00:00:00.267668 Performance: 27.385 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:26:06,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189300 37860 91.057 -8120.5 9980 -18101 -18101 0.00040002 0.00025716 0.00053336 1.8861e+05 2024-05-09 03:26:37,285 INFO [main.py:798]
{rank 0/128} MD step = 189400 step time: 00:00:00.364253 Performance: 27.388 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:27:04,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189400 37880 89.882 -8258.4 9851.2 -18110 -18110 0.00045717 0.0003905 0.00041907 1.8873e+05 2024-05-09 03:27:37,980 INFO [main.py:798]
{rank 0/128} MD step = 189500 step time: 00:00:00.360874 Performance: 27.389 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:28:02,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 90.312 -8345 9898.3 -18243 -18243 0.00026668 0.00025716 0.00043812 1.8885e+05 2024-05-09 03:28:36,820 INFO [main.py:798]
{rank 0/128} MD step = 189600 step time: 00:00:00.390504 Performance: 27.389 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:28:53,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 89.812 -8312.2 9843.5 -18156 -18156 0.00026668 0.00038097 0.00038097 1.8897e+05 2024-05-09 03:29:27,183 INFO [main.py:798]
{rank 0/128} MD step = 189700 step time: 00:00:00.381913 Performance: 27.392 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:29:50,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 90.198 -8335.4 9885.8 -18221 -18221 0.00036193 0.00032383 0.00045717 1.8906e+05 2024-05-09 03:30:26,432 INFO [main.py:798]
{rank 0/128} MD step = 189800 step time: 00:00:00.345153 Performance: 27.393 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:30:42,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189800 37960 89.274 -8219.2 9784.5 -18004 -18004 0.00022858 0.00020954 0.00034288 1.8921e+05 2024-05-09 03:31:19,952 INFO [main.py:798]
{rank 0/128} MD step = 189900 step time: 00:00:00.326568 Performance: 27.395 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:31:50,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189900 37980 89.966 -8163.5 9860.4 -18024 -18024 0.00029525 0.00038097 0.00041907 1.893e+05 2024-05-09 03:32:28,813 INFO [main.py:798]
{rank 0/128} MD step = 190000 step time: 00:00:00.273265 Performance: 27.394 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:32:55,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190000 38000 89.741 -8159.6 9835.7 -17995 -17995 0.00020001 0.00038097 0.00053336 1.8942e+05 2024-05-09 03:33:30,234 INFO [main.py:798]
{rank 0/128} MD step = 190100 step time: 00:00:00.395976 Performance: 27.395 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:33:50,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 90.525 -8176.9 9921.6 -18099 -18099 0.00019049 0.00041907 0.00049527 1.8953e+05 2024-05-09 03:34:23,657 INFO [main.py:798]
{rank 0/128} MD step = 190200 step time: 00:00:00.412709 Performance: 27.397 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:35:02,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190200 38040 89.09 -8305.2 9764.4 -18070 -18070 0.00032383 0.00038097 0.00035716 1.8962e+05 2024-05-09 03:35:40,838 INFO [main.py:798]
{rank 0/128} MD step = 190300 step time: 00:00:00.410779 Performance: 27.393 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:35:57,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190300 38060 90.692 -8040.5 9939.9 -17980 -17980 0.00030478 0.00030478 0.00047146 1.8975e+05 2024-05-09 03:36:32,158 INFO [main.py:798]
{rank 0/128} MD step = 190400 step time: 00:00:00.304766 Performance: 27.396 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:37:11,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190400 38080 90.167 -8319.4 9882.4 -18202 -18202 0.00027621 0.00055241 0.00040002 1.8983e+05 2024-05-09 03:37:46,003 INFO [main.py:798]
{rank 0/128} MD step = 190500 step time: 00:00:00.412894 Performance: 27.394 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:38:16,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 88.979 -8369 9752.2 -18121 -18121 0.00045717 0.0003143 0.00045241 1.8995e+05 2024-05-09 03:38:52,151 INFO [main.py:798]
{rank 0/128} MD step = 190600 step time: 00:00:00.362039 Performance: 27.393 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:39:28,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190600 38120 88.996 -8333.2 9754.1 -18087 -18087 0.0003905 0.00046669 0.00049527 1.9008e+05 2024-05-09 03:40:09,191 INFO [main.py:798]
{rank 0/128} MD step = 190700 step time: 00:00:00.351448 Performance: 27.390 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-09 03:41:22,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 90.26 -8361.7 9892.6 -18254 -18254 0.00036193 0.00022858 0.00036193 1.9017e+05 2024-05-09 03:41:58,630 INFO [main.py:798]
{rank 0/128} MD step = 190800 step time: 00:00:00.368307 Performance: 27.379 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:43:07,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 89.828 -8339.4 9845.3 -18185 -18185 0.00030478 0.00023811 0.00038097 1.9028e+05 2024-05-09 03:43:42,218 INFO [main.py:798]
{rank 0/128} MD step = 190900 step time: 00:00:00.415580 Performance: 27.370 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:44:06,108 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190900 38180 89.422 -8324.6 9800.8 -18125 -18125 0.0003524 0.00036193 0.00045717 1.904e+05 2024-05-09 03:44:43,084 INFO [main.py:798]
{rank 0/128} MD step = 191000 step time: 00:00:00.370885 Performance: 27.371 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:45:31,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 90.105 -8333.3 9875.7 -18209 -18209 0.00027621 0.0003143 0.00034288 1.9048e+05 2024-05-09 03:46:05,048 INFO [main.py:798]
{rank 0/128} MD step = 191100 step time: 00:00:00.396660 Performance: 27.366 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:46:25,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191100 38220 91.137 -7994.8 9988.7 -17983 -17983 0.00051431 0.00022858 0.00043812 1.9062e+05 2024-05-09 03:46:58,326 INFO [main.py:798]
{rank 0/128} MD step = 191200 step time: 00:00:00.360398 Performance: 27.369 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:47:14,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191200 38240 88.75 -8376.3 9727.1 -18103 -18103 0.00040002 0.00045717 0.00031907 1.9075e+05 2024-05-09 03:47:48,339 INFO [main.py:798]
{rank 0/128} MD step = 191300 step time: 00:00:00.356737 Performance: 27.372 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:48:17,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191300 38260 89.13 -8325.6 9768.8 -18094 -18094 0.00053336 0.00019049 0.00034288 1.9086e+05 2024-05-09 03:48:49,140 INFO [main.py:798]
{rank 0/128} MD step = 191400 step time: 00:00:00.318424 Performance: 27.372 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:49:21,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191400 38280 88.588 -8430.5 9709.3 -18140 -18140 0.00038097 0.00023811 0.00045717 1.9098e+05 2024-05-09 03:49:54,833 INFO [main.py:798]
{rank 0/128} MD step = 191500 step time: 00:00:00.309431 Performance: 27.372 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:50:59,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191500 38300 90.545 -8092.3 9923.9 -18016 -18016 0.00032383 0.00013334 0.00028573 1.911e+05 2024-05-09 03:51:37,641 INFO [main.py:798]
{rank 0/128} MD step = 191600 step time: 00:00:00.337326 Performance: 27.363 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 03:52:01,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191600 38320 88.474 -8364.3 9696.8 -18061 -18061 0.00019049 0.00034288 0.00019049 1.9119e+05 2024-05-09 03:52:36,322 INFO [main.py:798]
{rank 0/128} MD step = 191700 step time: 00:00:00.305054 Performance: 27.364 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:53:02,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191700 38340 89.434 -8234.9 9802.1 -18037 -18037 0.00022858 0.00017144 0.00028573 1.9131e+05 2024-05-09 03:53:33,998 INFO [main.py:798]
{rank 0/128} MD step = 191800 step time: 00:00:00.394650 Performance: 27.365 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:54:08,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191800 38360 89.302 -8199.2 9787.6 -17987 -17987 0.00022858 0.00032383 0.00041907 1.9145e+05 2024-05-09 03:54:42,092 INFO [main.py:798]
{rank 0/128} MD step = 191900 step time: 00:00:00.416575 Performance: 27.364 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 03:55:17,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191900 38380 89.568 -8221.3 9816.8 -18038 -18038 0.00048574 0.00033335 0.00049527 1.9155e+05 2024-05-09 03:55:56,415 INFO [main.py:798]
{rank 0/128} MD step = 192000 step time: 00:00:00.280164 Performance: 27.361 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 03:56:44,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 88.801 -8192.5 9732.7 -17925 -17925 0.00034288 0.00019763 0.00037145 1.9165e+05 2024-05-09 03:57:18,584 INFO [main.py:798]
{rank 0/128} MD step = 192100 step time: 00:00:00.349024 Performance: 27.357 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 03:57:34,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192100 38420 89.567 -8122.1 9816.7 -17939 -17939 0.00012382 0.00015239 0.00045717 1.9177e+05 2024-05-09 03:58:10,685 INFO [main.py:798]
{rank 0/128} MD step = 192200 step time: 00:00:00.385831 Performance: 27.359 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 03:58:28,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192200 38440 90.03 -7999.5 9867.4 -17867 -17867 0.00026668 0.00020954 0.00041431 1.9187e+05 2024-05-09 03:59:05,500 INFO [main.py:798]
{rank 0/128} MD step = 192300 step time: 00:00:00.349677 Performance: 27.361 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 03:59:37,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192300 38460 90.423 -8011.5 9910.4 -17922 -17922 0.00022858 8.5719e-05 0.00040955 1.9197e+05 2024-05-09 04:00:09,757 INFO [main.py:798]
{rank 0/128} MD step = 192400 step time: 00:00:00.298044 Performance: 27.361 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 04:00:30,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192400 38480 89.276 -8169.6 9784.7 -17954 -17954 0.00034288 0.00032383 0.00038097 1.9204e+05 2024-05-09 04:01:04,713 INFO [main.py:798]
{rank 0/128} MD step = 192500 step time: 00:00:00.359448 Performance: 27.363 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 04:01:32,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 90.057 -8056.8 9870.3 -17927 -17927 0.00023811 0.00017144 0.00056194 1.9216e+05 2024-05-09 04:02:05,296 INFO [main.py:798]
{rank 0/128} MD step = 192600 step time: 00:00:00.401576 Performance: 27.363 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 04:02:20,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192600 38520 89.047 -8196.1 9759.6 -17956 -17956 0.00020001 0.00020954 0.00049527 1.9226e+05 2024-05-09 04:02:54,294 INFO [main.py:798]
{rank 0/128} MD step = 192700 step time: 00:00:00.335617 Performance: 27.367 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 04:03:23,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192700 38540 90.18 -8008.6 9883.8 -17892 -17892 0.00038574 0.00030478 0.00043812 1.9239e+05 2024-05-09 04:03:57,777 INFO [main.py:798]
{rank 0/128} MD step = 192800 step time: 00:00:00.325933 Performance: 27.367 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 04:04:41,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192800 38560 90.453 -8033.8 9913.8 -17948 -17948 0.00030478 0.0003524 0.00026668 1.9251e+05 2024-05-09 04:05:14,600 INFO [main.py:798]
{rank 0/128} MD step = 192900 step time: 00:00:00.359864 Performance: 27.363 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-09 04:06:32,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 90.045 -7870 9869.1 -17739 -17739 0.00028573 0.00022858 0.00038097 1.9262e+05 2024-05-09 04:07:03,757 INFO [main.py:798]
{rank 0/128} MD step = 193000 step time: 00:00:00.328668 Performance: 27.353 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 04:07:38,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193000 38600 90.629 -7957 9933 -17890 -17890 0.00038097 0.00049527 0.00048574 1.9273e+05 2024-05-09 04:08:12,478 INFO [main.py:798]
{rank 0/128} MD step = 193100 step time: 00:00:00.332302 Performance: 27.352 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 04:08:45,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193100 38620 90.604 -8112.3 9930.4 -18043 -18043 0.00026668 0.00034764 0.00040955 1.9283e+05 2024-05-09 04:09:21,239 INFO [main.py:798]
{rank 0/128} MD step = 193200 step time: 00:00:00.341390 Performance: 27.351 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 04:09:45,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193200 38640 89.271 -8234.2 9784.2 -18018 -18018 0.00020954 0.00015239 0.00057146 1.929e+05 2024-05-09 04:10:20,098 INFO [main.py:798]
{rank 0/128} MD step = 193300 step time: 00:00:00.394096 Performance: 27.352 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-09 04:10:56,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193300 38660 90.611 -8118 9931.1 -18049 -18049 0.00024763 0.00034288 0.00044764 1.9299e+05 2024-05-09 04:11:31,764 INFO [main.py:798]
{rank 0/128} MD step = 193400 step time: 00:00:00.316679 Performance: 27.350 ns/day 0.878 hours/ns 1.583 steps/s 2024-05-09 04:12:06,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 90.399 -8045.3 9907.8 -17953 -17953 0.00034288 0.00027144 0.00045717 1.9311e+05 2024-05-09 04:12:42,606 INFO [main.py:798]
{rank 0/128} MD step = 193500 step time: 00:00:00.359378 Performance: 27.348 ns/day 0.878 hours/ns 1.583 steps/s 2024-05-09 04:13:28,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193500 38700 89.548 -8109.8 9814.6 -17924 -17924 0.00015715 0.00026668 0.00053336 1.9325e+05 2024-05-09 04:14:12,955 INFO [main.py:798]
{rank 0/128} MD step = 193600 step time: 00:00:00.372299 Performance: 27.342 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:14:53,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193600 38720 91.444 -7964 10022 -17986 -17986 0.00038097 0.00024763 0.0003905 1.9338e+05 2024-05-09 04:15:28,067 INFO [main.py:798]
{rank 0/128} MD step = 193700 step time: 00:00:00.287481 Performance: 27.339 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:16:03,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193700 38740 89.872 -8200.2 9850.1 -18050 -18050 0.00015239 0.00023335 0.00041907 1.9348e+05 2024-05-09 04:16:44,972 INFO [main.py:798]
{rank 0/128} MD step = 193800 step time: 00:00:00.426675 Performance: 27.336 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:17:04,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 90.695 -8027.1 9940.3 -17967 -17967 0.00026668 0.00038097 0.00030478 1.9356e+05 2024-05-09 04:17:37,657 INFO [main.py:798]
{rank 0/128} MD step = 193900 step time: 00:00:00.406722 Performance: 27.339 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:18:03,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193900 38780 90.319 -8237.5 9899 -18137 -18137 0.00041907 0.00030478 0.00045717 1.9364e+05 2024-05-09 04:18:39,109 INFO [main.py:798]
{rank 0/128} MD step = 194000 step time: 00:00:00.408284 Performance: 27.339 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:18:52,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194000 38800 90.467 -8238.4 9915.3 -18154 -18154 0.00026668 0.00050479 0.00052384 1.9379e+05 2024-05-09 04:19:27,408 INFO [main.py:798]
{rank 0/128} MD step = 194100 step time: 00:00:00.386154 Performance: 27.342 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:19:47,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194100 38820 91.704 -8384.7 10051 -18436 -18436 0.00026668 0.00030478 0.00038097 1.9383e+05 2024-05-09 04:20:24,650 INFO [main.py:798]
{rank 0/128} MD step = 194200 step time: 00:00:00.266953 Performance: 27.344 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:20:39,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 90.41 -8352 9909 -18261 -18261 0.00034288 0.00032383 0.00032383 1.9399e+05 2024-05-09 04:21:13,396 INFO [main.py:798]
{rank 0/128} MD step = 194300 step time: 00:00:00.265604 Performance: 27.347 ns/day 0.878 hours/ns 1.583 steps/s 2024-05-09 04:22:15,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194300 38860 90.271 -8541.6 9893.8 -18435 -18435 0.00013334 0.00030478 0.00046669 1.9409e+05 2024-05-09 04:22:49,182 INFO [main.py:798]
{rank 0/128} MD step = 194400 step time: 00:00:00.376871 Performance: 27.340 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:23:19,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194400 38880 92.589 -8152.1 10148 -18300 -18300 0.00022858 0.00018096 0.00026668 1.9425e+05 2024-05-09 04:23:54,944 INFO [main.py:798]
{rank 0/128} MD step = 194500 step time: 00:00:00.391516 Performance: 27.339 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:24:18,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194500 38900 90.799 -8379.6 9951.6 -18331 -18331 0.00028573 0.00046669 0.00033335 1.9431e+05 2024-05-09 04:24:51,149 INFO [main.py:798]
{rank 0/128} MD step = 194600 step time: 00:00:00.325379 Performance: 27.341 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:25:14,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194600 38920 90.673 -8531.6 9937.9 -18470 -18470 0.00032383 0.00034288 0.00049527 1.9441e+05 2024-05-09 04:25:48,942 INFO [main.py:798]
{rank 0/128} MD step = 194700 step time: 00:00:00.335968 Performance: 27.342 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:26:07,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 89.278 -8528.1 9784.9 -18313 -18313 0.00040002 0.00019049 0.00032383 1.9454e+05 2024-05-09 04:26:42,944 INFO [main.py:798]
{rank 0/128} MD step = 194800 step time: 00:00:00.358224 Performance: 27.344 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:27:17,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194800 38960 89.838 -8424.2 9846.4 -18271 -18271 7.6195e-05 0.00037145 0.00049527 1.9467e+05 2024-05-09 04:27:50,728 INFO [main.py:798]
{rank 0/128} MD step = 194900 step time: 00:00:00.389351 Performance: 27.343 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:28:26,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194900 38980 91.509 -8291.8 10030 -18321 -18321 -3.8097e-05 0.00022858 0.00049527 1.9477e+05 2024-05-09 04:28:56,492 INFO [main.py:798]
{rank 0/128} MD step = 195000 step time: 00:00:00.292829 Performance: 27.342 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:29:58,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195000 39000 90.623 -8321.2 9932.4 -18254 -18254 0.00043812 0.00027621 0.00053336 1.9487e+05 2024-05-09 04:30:32,849 INFO [main.py:798]
{rank 0/128} MD step = 195100 step time: 00:00:00.313842 Performance: 27.335 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-09 04:32:02,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195100 39020 88.388 -8629.8 9687.4 -18317 -18317 0.00032383 0.00020954 0.00034288 1.9499e+05 2024-05-09 04:32:37,374 INFO [main.py:798]
{rank 0/128} MD step = 195200 step time: 00:00:00.381069 Performance: 27.321 ns/day 0.878 hours/ns 1.581 steps/s 2024-05-09 04:33:07,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195200 39040 92.316 -8092.3 10118 -18210 -18210 0.00028573 0.00030478 0.00043812 1.9509e+05 2024-05-09 04:33:43,486 INFO [main.py:798]
{rank 0/128} MD step = 195300 step time: 00:00:00.343455 Performance: 27.321 ns/day 0.878 hours/ns 1.581 steps/s 2024-05-09 04:34:18,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195300 39060 90.294 -8379.5 9896.4 -18276 -18276 0.00032383 0.00019049 0.00041907 1.9518e+05 2024-05-09 04:34:53,797 INFO [main.py:798]
{rank 0/128} MD step = 195400 step time: 00:00:00.384734 Performance: 27.319 ns/day 0.879 hours/ns 1.581 steps/s 2024-05-09 04:35:10,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195400 39080 88.802 -8439 9732.8 -18172 -18172 0.00038097 0.00038097 0.00022858 1.9529e+05 2024-05-09 04:35:47,040 INFO [main.py:798]
{rank 0/128} MD step = 195500 step time: 00:00:00.334112 Performance: 27.321 ns/day 0.878 hours/ns 1.581 steps/s 2024-05-09 04:36:19,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 90.527 -8083.7 9921.8 -18006 -18006 0.00034288 0.00013334 0.00041907 1.9542e+05 2024-05-09 04:36:56,722 INFO [main.py:798]
{rank 0/128} MD step = 195600 step time: 00:00:00.289661 Performance: 27.320 ns/day 0.878 hours/ns 1.581 steps/s 2024-05-09 04:38:24,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195600 39120 88.612 -8394.6 9712 -18107 -18107 0.00028573 0.00045717 0.00034288 1.9552e+05 2024-05-09 04:38:58,603 INFO [main.py:798]
{rank 0/128} MD step = 195700 step time: 00:00:00.383885 Performance: 27.307 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:39:15,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195700 39140 89.144 -8402 9770.3 -18172 -18172 0.00022858 0.00045717 0.00034288 1.9561e+05 2024-05-09 04:39:52,860 INFO [main.py:798]
{rank 0/128} MD step = 195800 step time: 00:00:00.374302 Performance: 27.309 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:40:08,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195800 39160 89.728 -8300.2 9834.4 -18135 -18135 0.00030478 0.00030478 0.00043812 1.9572e+05 2024-05-09 04:40:44,155 INFO [main.py:798]
{rank 0/128} MD step = 195900 step time: 00:00:00.357013 Performance: 27.312 ns/day 0.879 hours/ns 1.581 steps/s 2024-05-09 04:41:08,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195900 39180 89.243 -8280.8 9781.2 -18062 -18062 0.00022858 0.00015239 0.00043812 1.9581e+05 2024-05-09 04:41:39,693 INFO [main.py:798]
{rank 0/128} MD step = 196000 step time: 00:00:00.380893 Performance: 27.313 ns/day 0.879 hours/ns 1.581 steps/s 2024-05-09 04:42:22,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 90.348 -8236.5 9902.2 -18139 -18139 0.00030478 0.0003524 0.00050479 1.9593e+05 2024-05-09 04:43:16,135 INFO [main.py:798]
{rank 0/128} MD step = 196100 step time: 00:00:00.306125 Performance: 27.306 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:44:09,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196100 39220 90.496 -8280.5 9918.5 -18199 -18199 0.00011905 0.00036193 0.00045717 1.9602e+05 2024-05-09 04:44:51,922 INFO [main.py:798]
{rank 0/128} MD step = 196200 step time: 00:00:00.361646 Performance: 27.299 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:45:07,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196200 39240 89.526 -8300.9 9812.1 -18113 -18113 0.00026668 0.0004286 0.00051431 1.9617e+05 2024-05-09 04:45:40,240 INFO [main.py:798]
{rank 0/128} MD step = 196300 step time: 00:00:00.381819 Performance: 27.302 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:46:12,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196300 39260 90.24 -8246.1 9890.5 -18137 -18137 0.00040002 0.00036193 0.00024763 1.9626e+05 2024-05-09 04:46:46,509 INFO [main.py:798]
{rank 0/128} MD step = 196400 step time: 00:00:00.342124 Performance: 27.301 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:47:41,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 90.648 -8213.4 9935.1 -18149 -18149 0.00036193 0.00028573 0.00036193 1.9638e+05 2024-05-09 04:48:15,626 INFO [main.py:798]
{rank 0/128} MD step = 196500 step time: 00:00:00.302709 Performance: 27.296 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:48:38,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 90.373 -8353.4 9905 -18258 -18258 0.00029525 0.00033335 0.00041907 1.9644e+05 2024-05-09 04:49:13,051 INFO [main.py:798]
{rank 0/128} MD step = 196600 step time: 00:00:00.297849 Performance: 27.297 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:49:39,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196600 39320 91.505 -8134.8 10029 -18164 -18164 0.00038097 0.00045717 0.0004286 1.9658e+05 2024-05-09 04:50:14,652 INFO [main.py:798]
{rank 0/128} MD step = 196700 step time: 00:00:00.360898 Performance: 27.297 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:50:49,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196700 39340 90.631 -8150.4 9933.2 -18084 -18084 0.00024763 0.00030478 0.00049527 1.9669e+05 2024-05-09 04:51:31,225 INFO [main.py:798]
{rank 0/128} MD step = 196800 step time: 00:00:00.337211 Performance: 27.295 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:51:51,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 89.74 -8475.6 9835.7 -18311 -18311 0.00026668 0.00041907 0.00038097 1.9678e+05 2024-05-09 04:52:27,146 INFO [main.py:798]
{rank 0/128} MD step = 196900 step time: 00:00:00.323078 Performance: 27.296 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:53:07,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196900 39380 89.738 -8331.9 9835.4 -18167 -18167 0.00045717 0.00015239 0.00036193 1.969e+05 2024-05-09 04:53:41,990 INFO [main.py:798]
{rank 0/128} MD step = 197000 step time: 00:00:00.334830 Performance: 27.294 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-09 04:53:55,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197000 39400 89.658 -8403.1 9826.6 -18230 -18230 0.00040002 0.00022858 0.00024763 1.97e+05 2024-05-09 04:54:28,103 INFO [main.py:798]
{rank 0/128} MD step = 197100 step time: 00:00:00.358929 Performance: 27.297 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:55:09,402 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197100 39420 90.499 -8268.5 9918.8 -18187 -18187 0.00026668 0.0004286 0.00043812 1.971e+05 2024-05-09 04:55:46,384 INFO [main.py:798]
{rank 0/128} MD step = 197200 step time: 00:00:00.320067 Performance: 27.294 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:55:59,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197200 39440 91.09 -8246.5 9983.5 -18230 -18230 0.00041907 0.00041907 0.00049527 1.9722e+05 2024-05-09 04:56:34,668 INFO [main.py:798]
{rank 0/128} MD step = 197300 step time: 00:00:00.319212 Performance: 27.297 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:56:56,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197300 39460 90.137 -8379.9 9879.2 -18259 -18259 0.00030478 0.00043812 0.00030478 1.9737e+05 2024-05-09 04:57:32,113 INFO [main.py:798]
{rank 0/128} MD step = 197400 step time: 00:00:00.337830 Performance: 27.299 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:57:47,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197400 39480 91.12 -8341.1 9986.8 -18328 -18328 0.00034288 0.00032383 0.00048574 1.9743e+05 2024-05-09 04:58:18,348 INFO [main.py:798]
{rank 0/128} MD step = 197500 step time: 00:00:00.342550 Performance: 27.302 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:58:31,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197500 39500 90.628 -8328.9 9933 -18262 -18262 0.00015239 0.00057146 0.00040002 1.9752e+05 2024-05-09 04:59:05,207 INFO [main.py:798]
{rank 0/128} MD step = 197600 step time: 00:00:00.346379 Performance: 27.306 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 04:59:21,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197600 39520 90.868 -8528.9 9959.3 -18488 -18488 0.00030478 0.00045717 0.00043812 1.9768e+05 2024-05-09 04:59:55,099 INFO [main.py:798]
{rank 0/128} MD step = 197700 step time: 00:00:00.281564 Performance: 27.309 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:00:25,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197700 39540 89.368 -8510.5 9794.9 -18305 -18305 0.00028573 0.00011429 0.00058099 1.9783e+05 2024-05-09 05:00:55,419 INFO [main.py:798]
{rank 0/128} MD step = 197800 step time: 00:00:00.287360 Performance: 27.310 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:01:43,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197800 39560 89.87 -8386 9849.9 -18236 -18236 0.00030478 0.00030478 0.00030478 1.9794e+05 2024-05-09 05:02:15,091 INFO [main.py:798]
{rank 0/128} MD step = 197900 step time: 00:00:00.329101 Performance: 27.306 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:02:32,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197900 39580 89.516 -8490.8 9811 -18302 -18302 0.00041907 0.00020477 0.00053336 1.9805e+05 2024-05-09 05:03:06,807 INFO [main.py:798]
{rank 0/128} MD step = 198000 step time: 00:00:00.327652 Performance: 27.308 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:04:05,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 89.895 -8615 9852.6 -18468 -18468 0.00030478 0.00027621 0.00040002 1.9816e+05 2024-05-09 05:04:41,918 INFO [main.py:798]
{rank 0/128} MD step = 198100 step time: 00:00:00.391521 Performance: 27.302 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:05:13,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198100 39620 89.661 -8508.6 9826.9 -18336 -18336 0.00034288 0.00024763 0.0003524 1.983e+05 2024-05-09 05:05:52,561 INFO [main.py:798]
{rank 0/128} MD step = 198200 step time: 00:00:00.322270 Performance: 27.300 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:06:13,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198200 39640 89.867 -8750.8 9849.6 -18600 -18600 0.00034288 0.00049527 0.00045717 1.984e+05 2024-05-09 05:06:45,357 INFO [main.py:798]
{rank 0/128} MD step = 198300 step time: 00:00:00.376452 Performance: 27.302 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:07:22,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 90.427 -8653.6 9910.9 -18565 -18565 0.00040955 0.00028573 0.00026668 1.9852e+05 2024-05-09 05:07:55,444 INFO [main.py:798]
{rank 0/128} MD step = 198400 step time: 00:00:00.368535 Performance: 27.301 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:08:14,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198400 39680 90.474 -8484.5 9916 -18401 -18401 0.00045717 0.00034288 0.00046669 1.986e+05 2024-05-09 05:08:48,912 INFO [main.py:798]
{rank 0/128} MD step = 198500 step time: 00:00:00.347478 Performance: 27.303 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:09:06,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198500 39700 89.192 -8700.1 9775.5 -18476 -18476 0.00020954 0.00043812 0.00041907 1.9871e+05 2024-05-09 05:09:44,491 INFO [main.py:798]
{rank 0/128} MD step = 198600 step time: 00:00:00.350444 Performance: 27.305 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:09:58,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198600 39720 90.656 -8558.5 9936 -18495 -18495 0.00026668 0.00045717 0.00045717 1.988e+05 2024-05-09 05:10:33,486 INFO [main.py:798]
{rank 0/128} MD step = 198700 step time: 00:00:00.327135 Performance: 27.308 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:12:02,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198700 39740 89.882 -8551.9 9851.2 -18403 -18403 0.00038097 0.00022858 0.00041907 1.9889e+05 2024-05-09 05:12:38,388 INFO [main.py:798]
{rank 0/128} MD step = 198800 step time: 00:00:00.298384 Performance: 27.294 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:13:29,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198800 39760 90.549 -8477.6 9924.3 -18402 -18402 0.00024763 0.00015239 0.00036193 1.9902e+05 2024-05-09 05:14:10,829 INFO [main.py:798]
{rank 0/128} MD step = 198900 step time: 00:00:00.294701 Performance: 27.288 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-09 05:14:38,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198900 39780 90.131 -8584.5 9878.5 -18463 -18463 0.00037145 0.00041907 0.00043812 1.9909e+05 2024-05-09 05:15:12,058 INFO [main.py:798]
{rank 0/128} MD step = 199000 step time: 00:00:00.337654 Performance: 27.288 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-09 05:15:35,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 91.661 -8413.9 10046 -18460 -18460 0.00029525 0.00037145 0.00049527 1.9919e+05 2024-05-09 05:16:15,006 INFO [main.py:798]
{rank 0/128} MD step = 199100 step time: 00:00:00.313626 Performance: 27.289 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-09 05:16:33,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199100 39820 91.319 -8497 10009 -18506 -18506 0.00034288 0.00022858 0.00038097 1.9931e+05 2024-05-09 05:17:09,856 INFO [main.py:798]
{rank 0/128} MD step = 199200 step time: 00:00:00.305653 Performance: 27.290 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-09 05:17:51,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199200 39840 89.411 -8698.2 9799.5 -18498 -18498 0.00015239 0.00024763 0.00034288 1.9941e+05 2024-05-09 05:18:25,944 INFO [main.py:798]
{rank 0/128} MD step = 199300 step time: 00:00:00.375431 Performance: 27.288 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-09 05:18:38,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199300 39860 90.178 -8538.8 9883.6 -18422 -18422 0.00022382 0.00033335 0.00047622 1.995e+05 2024-05-09 05:19:12,406 INFO [main.py:798]
{rank 0/128} MD step = 199400 step time: 00:00:00.374322 Performance: 27.291 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-09 05:19:29,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 89.919 -8814.3 9855.3 -18670 -18670 0.00035716 0.00026668 0.00038097 1.9961e+05 2024-05-09 05:20:00,315 INFO [main.py:798]
{rank 0/128} MD step = 199500 step time: 00:00:00.348460 Performance: 27.295 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:20:11,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 91.424 -8509.6 10020 -18530 -18530 0.00024763 0.00034288 0.00036193 1.9975e+05 2024-05-09 05:20:48,441 INFO [main.py:798]
{rank 0/128} MD step = 199600 step time: 00:00:00.326167 Performance: 27.298 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:21:09,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199600 39920 89.102 -8648.8 9765.7 -18414 -18414 0.00038097 0.00022858 0.00034288 1.9988e+05 2024-05-09 05:21:44,724 INFO [main.py:798]
{rank 0/128} MD step = 199700 step time: 00:00:00.318266 Performance: 27.299 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:22:01,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199700 39940 89.715 -8734.6 9832.9 -18568 -18568 0.00029525 0.00038097 0.00030478 1.9997e+05 2024-05-09 05:22:35,731 INFO [main.py:798]
{rank 0/128} MD step = 199800 step time: 00:00:00.292004 Performance: 27.302 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:23:08,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199800 39960 90.474 -8730.9 9916.1 -18647 -18647 0.00040002 0.00030478 0.00041907 2.0007e+05 2024-05-09 05:23:42,765 INFO [main.py:798]
{rank 0/128} MD step = 199900 step time: 00:00:00.313999 Performance: 27.301 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:24:18,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 90.742 -8522.9 9945.4 -18468 -18468 0.00045717 0.00030478 0.00038097 2.002e+05 2024-05-09 05:24:54,505 INFO [main.py:798]
{rank 0/128} MD step = 200000 step time: 00:00:00.392825 Performance: 27.299 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:25:18,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 89.565 -8838.7 9816.4 -18655 -18655 0.00020954 0.00047622 0.00045717 2.0029e+05 2024-05-09 05:25:53,894 INFO [main.py:798]
{rank 0/128} MD step = 200100 step time: 00:00:00.334332 Performance: 27.300 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:26:08,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 89.659 -8876.2 9826.7 -18703 -18703 0.00045717 0.00028573 0.00028573 2.0041e+05 2024-05-09 05:26:47,840 INFO [main.py:798]
{rank 0/128} MD step = 200200 step time: 00:00:00.402768 Performance: 27.302 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:27:00,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200200 40040 89.676 -8750.1 9828.6 -18579 -18579 0.00040002 0.00022858 0.00052384 2.0055e+05 2024-05-09 05:27:36,789 INFO [main.py:798]
{rank 0/128} MD step = 200300 step time: 00:00:00.356970 Performance: 27.305 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:28:01,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200300 40060 89.385 -8829.3 9796.7 -18626 -18626 0.00023097 0.00024763 0.00045717 2.0067e+05 2024-05-09 05:28:36,042 INFO [main.py:798]
{rank 0/128} MD step = 200400 step time: 00:00:00.339926 Performance: 27.306 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:29:09,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200400 40080 89.914 -8708.6 9854.7 -18563 -18563 0.00022858 0.00038097 0.00049527 2.0077e+05 2024-05-09 05:29:45,472 INFO [main.py:798]
{rank 0/128} MD step = 200500 step time: 00:00:00.328626 Performance: 27.305 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:30:19,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 90.213 -8730 9887.4 -18617 -18617 0.00038097 0.00034288 0.00040002 2.0088e+05 2024-05-09 05:30:53,486 INFO [main.py:798]
{rank 0/128} MD step = 200600 step time: 00:00:00.361183 Performance: 27.304 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:31:21,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200600 40120 91.045 -8602.3 9978.6 -18581 -18581 0.00026668 0.00024763 0.00026668 2.0099e+05 2024-05-09 05:31:58,230 INFO [main.py:798]
{rank 0/128} MD step = 200700 step time: 00:00:00.390427 Performance: 27.304 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:32:16,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200700 40140 89.014 -8877.3 9756 -18633 -18633 0.00013334 0.00026668 0.00043812 2.011e+05 2024-05-09 05:32:56,602 INFO [main.py:798]
{rank 0/128} MD step = 200800 step time: 00:00:00.361870 Performance: 27.305 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:33:18,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200800 40160 89.884 -8744 9851.4 -18595 -18595 0.00020954 0.00025716 0.00028573 2.0126e+05 2024-05-09 05:33:54,650 INFO [main.py:798]
{rank 0/128} MD step = 200900 step time: 00:00:00.367696 Performance: 27.306 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:35:20,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200900 40180 88.522 -8855.7 9702.1 -18558 -18558 0.00038097 0.00019049 0.00049527 2.0133e+05 2024-05-09 05:35:53,491 INFO [main.py:798]
{rank 0/128} MD step = 201000 step time: 00:00:00.420946 Performance: 27.294 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-09 05:36:31,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201000 40200 89.608 -8542.5 9821.1 -18364 -18364 0.00028573 0.00039526 0.00041907 2.015e+05 2024-05-09 05:37:08,287 INFO [main.py:798]
{rank 0/128} MD step = 201100 step time: 00:00:00.302643 Performance: 27.291 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-09 05:37:45,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201100 40220 89.246 -8456.2 9781.5 -18238 -18238 0.00028573 0.0003524 0.00032383 2.0158e+05 2024-05-09 05:38:18,421 INFO [main.py:798]
{rank 0/128} MD step = 201200 step time: 00:00:00.355587 Performance: 27.290 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-09 05:39:43,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 89.794 -8610.5 9841.5 -18452 -18452 0.00040955 0.00034288 0.00047622 2.0168e+05 2024-05-09 05:40:19,926 INFO [main.py:798]
{rank 0/128} MD step = 201300 step time: 00:00:00.392863 Performance: 27.277 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-09 05:40:40,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201300 40260 89.293 -8678.2 9786.6 -18465 -18465 0.00032383 0.00032383 0.00048574 2.0182e+05 2024-05-09 05:41:18,591 INFO [main.py:798]
{rank 0/128} MD step = 201400 step time: 00:00:00.309717 Performance: 27.278 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-09 05:42:00,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 89.676 -8544.2 9828.6 -18373 -18373 0.00026668 0.00038097 0.00040955 2.0192e+05 2024-05-09 05:42:34,532 INFO [main.py:798]
{rank 0/128} MD step = 201500 step time: 00:00:00.391465 Performance: 27.276 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-09 05:42:54,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 91.504 -8510.5 10029 -18539 -18539 0.00015239 0.00026668 0.00045717 2.0199e+05 2024-05-09 05:43:31,215 INFO [main.py:798]
{rank 0/128} MD step = 201600 step time: 00:00:00.448475 Performance: 27.277 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-09 05:43:58,892 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201600 40320 90.93 -8376.6 9966.1 -18343 -18343 0.00055241 0.00040955 0.00043812 2.0212e+05 2024-05-09 05:44:35,746 INFO [main.py:798]
{rank 0/128} MD step = 201700 step time: 00:00:00.349284 Performance: 27.277 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-09 05:44:52,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201700 40340 91.274 -8307.3 10004 -18311 -18311 0.00033335 0.00045717 0.00038097 2.0224e+05 2024-05-09 05:45:28,408 INFO [main.py:798]
{rank 0/128} MD step = 201800 step time: 00:00:00.270264 Performance: 27.279 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-09 05:46:13,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 90.922 -8559.4 9965.2 -18525 -18525 0.00032383 0.00024763 0.00034288 2.0234e+05 2024-05-09 05:46:46,868 INFO [main.py:798]
{rank 0/128} MD step = 201900 step time: 00:00:00.402471 Performance: 27.276 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-09 05:47:02,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201900 40380 91.142 -8667.1 9989.2 -18656 -18656 0.00030478 0.00050479 0.00038097 2.0245e+05 2024-05-09 05:47:34,960 INFO [main.py:798]
{rank 0/128} MD step = 202000 step time: 00:00:00.372447 Performance: 27.279 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-09 05:48:41,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202000 40400 89.34 -8712.5 9791.8 -18504 -18504 0.00032383 0.00026668 0.00047622 2.0259e+05 2024-05-09 05:49:16,177 INFO [main.py:798]
{rank 0/128} MD step = 202100 step time: 00:00:00.490194 Performance: 27.271 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-09 05:50:04,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202100 40420 90.749 -8623.5 9946.2 -18570 -18570 0.00048574 0.00045717 0.00034288 2.027e+05 2024-05-09 05:50:38,816 INFO [main.py:798]
{rank 0/128} MD step = 202200 step time: 00:00:00.372907 Performance: 27.267 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-09 05:51:07,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 89.382 -8854.1 9796.4 -18651 -18651 0.00030478 0.00049527 0.00040478 2.028e+05 2024-05-09 05:51:45,139 INFO [main.py:798]
{rank 0/128} MD step = 202300 step time: 00:00:00.344334 Performance: 27.266 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-09 05:52:24,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202300 40460 89.184 -8735.7 9774.6 -18510 -18510 0.00030478 0.00020954 0.00047622 2.0291e+05 2024-05-09 05:53:00,987 INFO [main.py:798]
{rank 0/128} MD step = 202400 step time: 00:00:00.393700 Performance: 27.264 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-09 05:54:10,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202400 40480 90.472 -8582.1 9915.8 -18498 -18498 0.00024763 0.00038097 0.00030478 2.0299e+05 2024-05-09 05:54:45,159 INFO [main.py:798]
{rank 0/128} MD step = 202500 step time: 00:00:00.431723 Performance: 27.255 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 05:55:20,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202500 40500 89.951 -8656.7 9858.7 -18515 -18515 0.00017144 0.00041907 0.00030478 2.0313e+05 2024-05-09 05:55:56,555 INFO [main.py:798]
{rank 0/128} MD step = 202600 step time: 00:00:00.361192 Performance: 27.253 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 05:56:13,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202600 40520 89.583 -8601.1 9818.4 -18420 -18420 0.00032383 0.00038097 0.00038097 2.0326e+05 2024-05-09 05:56:49,615 INFO [main.py:798]
{rank 0/128} MD step = 202700 step time: 00:00:00.355196 Performance: 27.256 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 05:57:22,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202700 40540 89.716 -8480.7 9833 -18314 -18314 0.00034288 0.0003905 0.00030478 2.0341e+05 2024-05-09 05:57:57,670 INFO [main.py:798]
{rank 0/128} MD step = 202800 step time: 00:00:00.360926 Performance: 27.255 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 05:58:44,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202800 40560 91.808 -8380.9 10062 -18443 -18443 0.00017144 0.00032383 0.00041907 2.0349e+05 2024-05-09 05:59:29,818 INFO [main.py:798]
{rank 0/128} MD step = 202900 step time: 00:00:00.312365 Performance: 27.249 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 05:59:43,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 90.49 -8537.9 9917.8 -18456 -18456 0.00011429 0.00019049 0.00051431 2.0361e+05 2024-05-09 06:00:18,280 INFO [main.py:798]
{rank 0/128} MD step = 203000 step time: 00:00:00.331960 Performance: 27.252 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:00:41,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203000 40600 88.726 -8799.9 9724.5 -18524 -18524 0.00030478 0.00036193 0.00045717 2.0372e+05 2024-05-09 06:01:12,566 INFO [main.py:798]
{rank 0/128} MD step = 203100 step time: 00:00:00.375688 Performance: 27.254 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:01:28,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203100 40620 90.808 -8534.6 9952.6 -18487 -18487 0.00044764 0.00026668 0.00036193 2.0384e+05 2024-05-09 06:01:59,416 INFO [main.py:798]
{rank 0/128} MD step = 203200 step time: 00:00:00.348450 Performance: 27.257 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:02:55,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203200 40640 89.855 -8681.7 9848.2 -18530 -18530 0.00045717 0.00034288 0.00030478 2.0389e+05 2024-05-09 06:03:30,976 INFO [main.py:798]
{rank 0/128} MD step = 203300 step time: 00:00:00.269094 Performance: 27.251 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:04:10,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203300 40660 89.881 -8811.6 9851 -18663 -18663 0.00015239 0.00020001 0.00034288 2.0404e+05 2024-05-09 06:04:46,042 INFO [main.py:798]
{rank 0/128} MD step = 203400 step time: 00:00:00.357244 Performance: 27.249 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:05:29,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203400 40680 88.14 -8912.8 9660.2 -18573 -18573 0.00030478 0.00030478 0.00043812 2.0418e+05 2024-05-09 06:06:05,430 INFO [main.py:798]
{rank 0/128} MD step = 203500 step time: 00:00:00.408518 Performance: 27.245 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:06:44,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203500 40700 90.09 -8765.6 9873.9 -18640 -18640 0.00026668 0.00041907 0.00045717 2.0428e+05 2024-05-09 06:07:19,506 INFO [main.py:798]
{rank 0/128} MD step = 203600 step time: 00:00:00.386668 Performance: 27.243 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:07:55,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203600 40720 90.342 -8637 9901.6 -18539 -18539 0.00026668 0.00026668 0.00041907 2.044e+05 2024-05-09 06:08:29,428 INFO [main.py:798]
{rank 0/128} MD step = 203700 step time: 00:00:00.341800 Performance: 27.242 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:08:52,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 89.486 -8651.8 9807.8 -18460 -18460 0.00030478 0.00045717 0.00060956 2.0451e+05 2024-05-09 06:09:24,088 INFO [main.py:798]
{rank 0/128} MD step = 203800 step time: 00:00:00.358740 Performance: 27.244 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:10:05,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 89.904 -8475.9 9853.6 -18330 -18330 0.00022858 0.00034288 0.00041907 2.0464e+05 2024-05-09 06:10:41,893 INFO [main.py:798]
{rank 0/128} MD step = 203900 step time: 00:00:00.333631 Performance: 27.241 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:11:04,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203900 40780 89.984 -8547.4 9862.4 -18410 -18410 0.00036193 0.00015239 0.00038097 2.0474e+05 2024-05-09 06:11:40,414 INFO [main.py:798]
{rank 0/128} MD step = 204000 step time: 00:00:00.359306 Performance: 27.242 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:12:08,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204000 40800 89.195 -8577.2 9775.8 -18353 -18353 9.5243e-05 0.00022858 0.00028573 2.0484e+05 2024-05-09 06:12:43,625 INFO [main.py:798]
{rank 0/128} MD step = 204100 step time: 00:00:00.369258 Performance: 27.242 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:13:07,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204100 40820 90.599 -8417.5 9929.8 -18347 -18347 0.00025716 0.00039526 0.00051431 2.0493e+05 2024-05-09 06:13:43,979 INFO [main.py:798]
{rank 0/128} MD step = 204200 step time: 00:00:00.326249 Performance: 27.242 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:13:59,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204200 40840 91.22 -8408.2 9997.8 -18406 -18406 0.00038097 0.00038097 0.00028573 2.0507e+05 2024-05-09 06:14:36,422 INFO [main.py:798]
{rank 0/128} MD step = 204300 step time: 00:00:00.358978 Performance: 27.245 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:14:54,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204300 40860 89.237 -8582.3 9780.5 -18363 -18363 0.00030478 0.00030478 0.00049527 2.0518e+05 2024-05-09 06:15:31,059 INFO [main.py:798]
{rank 0/128} MD step = 204400 step time: 00:00:00.393555 Performance: 27.246 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:15:55,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204400 40880 89.991 -8488.2 9863.2 -18351 -18351 0.00010953 0.00043812 0.00043812 2.053e+05 2024-05-09 06:16:32,959 INFO [main.py:798]
{rank 0/128} MD step = 204500 step time: 00:00:00.407698 Performance: 27.247 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:17:14,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 90.144 -8349.3 9879.9 -18229 -18229 3.8097e-05 0.00037145 0.00038097 2.0541e+05 2024-05-09 06:17:48,055 INFO [main.py:798]
{rank 0/128} MD step = 204600 step time: 00:00:00.323962 Performance: 27.244 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:18:15,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204600 40920 88.768 -8390 9729 -18119 -18119 0.00015239 0.00053336 0.0003143 2.0553e+05 2024-05-09 06:18:49,723 INFO [main.py:798]
{rank 0/128} MD step = 204700 step time: 00:00:00.375620 Performance: 27.245 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:19:18,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204700 40940 89.49 -8411.7 9808.3 -18220 -18220 0.00030478 0.00037145 0.00038097 2.0564e+05 2024-05-09 06:19:53,446 INFO [main.py:798]
{rank 0/128} MD step = 204800 step time: 00:00:00.355562 Performance: 27.245 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:20:10,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 89.877 -8308 9850.6 -18159 -18159 7.6195e-05 0.00045717 0.00043812 2.0573e+05 2024-05-09 06:20:50,500 INFO [main.py:798]
{rank 0/128} MD step = 204900 step time: 00:00:00.344355 Performance: 27.246 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:21:09,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204900 40980 89.754 -8322.2 9837.1 -18159 -18159 0.00014287 0.00028573 0.00053336 2.0586e+05 2024-05-09 06:21:46,222 INFO [main.py:798]
{rank 0/128} MD step = 205000 step time: 00:00:00.364361 Performance: 27.248 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:22:07,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 88.906 -8430.2 9744.2 -18174 -18174 0.00024763 0.00034288 0.00045717 2.0599e+05 2024-05-09 06:22:40,874 INFO [main.py:798]
{rank 0/128} MD step = 205100 step time: 00:00:00.313385 Performance: 27.249 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:23:31,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205100 41020 90.569 -8390.4 9926.4 -18317 -18317 0.00032383 0.00029525 0.00049527 2.0607e+05 2024-05-09 06:24:09,059 INFO [main.py:798]
{rank 0/128} MD step = 205200 step time: 00:00:00.312794 Performance: 27.244 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:24:46,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205200 41040 89.136 -8387 9769.5 -18156 -18156 0.00019049 0.00038574 0.00053336 2.0619e+05 2024-05-09 06:25:20,579 INFO [main.py:798]
{rank 0/128} MD step = 205300 step time: 00:00:00.334226 Performance: 27.243 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:25:38,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 89.347 -8364.1 9792.5 -18157 -18157 0.00022858 0.0003524 0.00046669 2.0633e+05 2024-05-09 06:26:09,133 INFO [main.py:798]
{rank 0/128} MD step = 205400 step time: 00:00:00.272751 Performance: 27.246 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:26:39,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205400 41080 90.185 -8238.6 9884.4 -18123 -18123 0.00030478 0.00024763 0.00051431 2.0641e+05 2024-05-09 06:27:13,749 INFO [main.py:798]
{rank 0/128} MD step = 205500 step time: 00:00:00.373571 Performance: 27.245 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:27:34,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205500 41100 90.015 -8309.8 9865.8 -18176 -18176 0.00028573 0.00014287 0.00026668 2.0652e+05 2024-05-09 06:28:10,072 INFO [main.py:798]
{rank 0/128} MD step = 205600 step time: 00:00:00.381519 Performance: 27.247 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:28:24,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 89.97 -8224.4 9860.9 -18085 -18085 0.00011429 0.00014287 0.00028573 2.0667e+05 2024-05-09 06:29:04,344 INFO [main.py:798]
{rank 0/128} MD step = 205700 step time: 00:00:00.413754 Performance: 27.249 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:29:30,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205700 41140 90.262 -8199.6 9892.8 -18092 -18092 0.00015239 0.00034288 0.00034288 2.0676e+05 2024-05-09 06:30:05,609 INFO [main.py:798]
{rank 0/128} MD step = 205800 step time: 00:00:00.332322 Performance: 27.249 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:30:48,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205800 41160 90.564 -8233 9925.9 -18159 -18159 0.00024763 0.00038097 0.00034288 2.0684e+05 2024-05-09 06:31:15,831 INFO [main.py:798]
{rank 0/128} MD step = 205900 step time: 00:00:00.315314 Performance: 27.248 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:31:46,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205900 41180 88.147 -8453.4 9661 -18114 -18114 0.00017144 0.00022858 0.00038097 2.0693e+05 2024-05-09 06:32:14,532 INFO [main.py:798]
{rank 0/128} MD step = 206000 step time: 00:00:00.312614 Performance: 27.249 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-09 06:33:36,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 88.81 -8188.4 9733.7 -17922 -17922 0.00032383 0.00036193 0.00045717 2.0709e+05 2024-05-09 06:34:13,199 INFO [main.py:798]
{rank 0/128} MD step = 206100 step time: 00:00:00.300279 Performance: 27.237 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:35:12,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206100 41220 88.704 -8288.6 9722 -18011 -18011 0.00030478 0.00038097 0.00038097 2.0718e+05 2024-05-09 06:35:45,198 INFO [main.py:798]
{rank 0/128} MD step = 206200 step time: 00:00:00.325592 Performance: 27.231 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:36:11,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206200 41240 89.796 -8167.4 9841.8 -18009 -18009 0.00019049 0.00041907 0.00028573 2.0727e+05 2024-05-09 06:36:47,044 INFO [main.py:798]
{rank 0/128} MD step = 206300 step time: 00:00:00.347253 Performance: 27.232 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:37:07,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206300 41260 90.658 -8042.7 9936.3 -17979 -17979 0.00034288 0.00026192 0.00041907 2.0737e+05 2024-05-09 06:37:42,993 INFO [main.py:798]
{rank 0/128} MD step = 206400 step time: 00:00:00.343873 Performance: 27.233 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:38:16,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206400 41280 88.984 -8330.2 9752.8 -18083 -18083 0.00028097 0.00037145 0.00045717 2.0745e+05 2024-05-09 06:39:00,102 INFO [main.py:798]
{rank 0/128} MD step = 206500 step time: 00:00:00.309639 Performance: 27.230 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:39:25,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 92.088 -7852.4 10093 -17945 -17945 0.00028573 0.00036193 0.00044288 2.076e+05 2024-05-09 06:40:09,600 INFO [main.py:798]
{rank 0/128} MD step = 206600 step time: 00:00:00.375928 Performance: 27.229 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:40:30,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206600 41320 89.03 -8307.7 9757.9 -18066 -18066 3.8097e-05 0.00013334 0.00047622 2.0769e+05 2024-05-09 06:41:06,089 INFO [main.py:798]
{rank 0/128} MD step = 206700 step time: 00:00:00.334365 Performance: 27.231 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:41:22,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206700 41340 91.592 -8133.4 10039 -18172 -18172 1.9049e-05 0.00022858 0.00041907 2.0779e+05 2024-05-09 06:41:58,366 INFO [main.py:798]
{rank 0/128} MD step = 206800 step time: 00:00:00.358505 Performance: 27.233 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:42:31,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206800 41360 89.844 -8064.2 9847 -17911 -17911 0.00025716 0.00022858 0.00047622 2.0793e+05 2024-05-09 06:43:10,744 INFO [main.py:798]
{rank 0/128} MD step = 206900 step time: 00:00:00.405174 Performance: 27.231 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:43:27,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206900 41380 89.496 -8129.5 9808.9 -17938 -17938 0.00038097 0.00032383 0.00053336 2.0801e+05 2024-05-09 06:44:09,135 INFO [main.py:798]
{rank 0/128} MD step = 207000 step time: 00:00:00.384875 Performance: 27.232 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:44:33,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 89.689 -8147.1 9830 -17977 -17977 0.00041907 0.0002524 0.00053336 2.081e+05 2024-05-09 06:45:09,320 INFO [main.py:798]
{rank 0/128} MD step = 207100 step time: 00:00:00.331099 Performance: 27.233 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:45:25,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 90.144 -8200.1 9879.9 -18080 -18080 0.00030478 0.00025716 0.00038574 2.082e+05 2024-05-09 06:46:01,964 INFO [main.py:798]
{rank 0/128} MD step = 207200 step time: 00:00:00.349444 Performance: 27.235 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:46:28,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207200 41440 90.536 -8058.8 9922.8 -17982 -17982 0.00028573 0.00020954 0.00034288 2.0832e+05 2024-05-09 06:47:15,585 INFO [main.py:798]
{rank 0/128} MD step = 207300 step time: 00:00:00.339879 Performance: 27.233 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:47:41,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207300 41460 89.616 -8075 9822 -17897 -17897 0.00030478 0.00028573 0.00045717 2.0846e+05 2024-05-09 06:48:15,459 INFO [main.py:798]
{rank 0/128} MD step = 207400 step time: 00:00:00.327157 Performance: 27.234 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:48:58,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207400 41480 89.91 -8008.4 9854.2 -17863 -17863 0.00040955 0.00038097 0.00034288 2.0853e+05 2024-05-09 06:49:33,427 INFO [main.py:798]
{rank 0/128} MD step = 207500 step time: 00:00:00.357423 Performance: 27.231 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:49:46,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207500 41500 90.281 -8245.8 9894.9 -18141 -18141 0.00020477 0.0003524 0.00047622 2.0864e+05 2024-05-09 06:50:24,635 INFO [main.py:798]
{rank 0/128} MD step = 207600 step time: 00:00:00.344394 Performance: 27.233 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:50:35,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207600 41520 90.366 -8157.6 9904.2 -18062 -18062 0.00020001 0.00049527 0.00047622 2.0876e+05 2024-05-09 06:51:16,740 INFO [main.py:798]
{rank 0/128} MD step = 207700 step time: 00:00:00.378114 Performance: 27.236 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:51:33,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207700 41540 90.304 -7979.2 9897.4 -17877 -17877 0.00026668 0.00045717 0.00043812 2.0888e+05 2024-05-09 06:52:08,600 INFO [main.py:798]
{rank 0/128} MD step = 207800 step time: 00:00:00.400703 Performance: 27.238 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:53:07,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207800 41560 91.017 -8041.2 9975.6 -18017 -18017 0.00015239 0.00030478 0.00047622 2.0894e+05 2024-05-09 06:53:43,469 INFO [main.py:798]
{rank 0/128} MD step = 207900 step time: 00:00:00.365357 Performance: 27.231 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:54:13,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 89.803 -8012.6 9842.5 -17855 -17855 0.00032383 0.00038097 0.00026668 2.0907e+05 2024-05-09 06:54:46,217 INFO [main.py:798]
{rank 0/128} MD step = 208000 step time: 00:00:00.377760 Performance: 27.232 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:55:22,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 90.014 -8072.1 9865.6 -17938 -17938 0.00026668 0.00030478 0.00026668 2.0917e+05 2024-05-09 06:55:57,428 INFO [main.py:798]
{rank 0/128} MD step = 208100 step time: 00:00:00.375972 Performance: 27.230 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:56:39,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208100 41620 89.546 -8118.2 9814.4 -17933 -17933 0.00034288 0.00049527 0.00045717 2.0929e+05 2024-05-09 06:57:12,864 INFO [main.py:798]
{rank 0/128} MD step = 208200 step time: 00:00:00.308454 Performance: 27.228 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:57:27,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 90.729 -8122.6 9944 -18067 -18067 0.00034288 0.00030478 0.00047622 2.0937e+05 2024-05-09 06:58:02,188 INFO [main.py:798]
{rank 0/128} MD step = 208300 step time: 00:00:00.350522 Performance: 27.230 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:58:19,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208300 41660 90.358 -8060.9 9903.3 -17964 -17964 0.00012382 0.00025716 0.00054289 2.0948e+05 2024-05-09 06:58:54,146 INFO [main.py:798]
{rank 0/128} MD step = 208400 step time: 00:00:00.353852 Performance: 27.233 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 06:59:14,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208400 41680 90.882 -7997.6 9960.8 -17958 -17958 0.00028573 0.00046193 0.0003905 2.0959e+05 2024-05-09 06:59:50,759 INFO [main.py:798]
{rank 0/128} MD step = 208500 step time: 00:00:00.362514 Performance: 27.234 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:00:13,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 90.33 -8081.3 9900.3 -17982 -17982 0.00021906 0.00013334 0.00034288 2.0968e+05 2024-05-09 07:00:52,907 INFO [main.py:798]
{rank 0/128} MD step = 208600 step time: 00:00:00.357705 Performance: 27.234 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:01:09,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208600 41720 90.363 -8081.1 9903.9 -17985 -17985 0.00022858 0.00034288 0.00045717 2.0977e+05 2024-05-09 07:01:47,444 INFO [main.py:798]
{rank 0/128} MD step = 208700 step time: 00:00:00.389220 Performance: 27.236 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:02:06,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 89.893 -8061.4 9852.4 -17914 -17914 0.00032383 0.00024763 0.00041907 2.0989e+05 2024-05-09 07:02:38,990 INFO [main.py:798]
{rank 0/128} MD step = 208800 step time: 00:00:00.328862 Performance: 27.239 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:03:10,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208800 41760 89.576 -8266.2 9817.7 -18084 -18084 0.00028573 0.00030478 0.00030478 2.0999e+05 2024-05-09 07:03:46,099 INFO [main.py:798]
{rank 0/128} MD step = 208900 step time: 00:00:00.392002 Performance: 27.238 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:04:27,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208900 41780 89.868 -8156.2 9849.6 -18006 -18006 0.00040002 0.00030478 0.00038097 2.1007e+05 2024-05-09 07:05:02,865 INFO [main.py:798]
{rank 0/128} MD step = 209000 step time: 00:00:00.353528 Performance: 27.235 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:05:25,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 88.276 -8394.2 9675.1 -18069 -18069 0.00030478 0.00034288 0.00046669 2.1015e+05 2024-05-09 07:06:00,286 INFO [main.py:798]
{rank 0/128} MD step = 209100 step time: 00:00:00.331021 Performance: 27.237 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:06:17,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209100 41820 91.356 -7823.9 10013 -17837 -17837 0.00043812 0.00030478 0.00047622 2.1031e+05 2024-05-09 07:06:51,653 INFO [main.py:798]
{rank 0/128} MD step = 209200 step time: 00:00:00.367177 Performance: 27.239 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:07:10,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209200 41840 91.951 -7788.8 10078 -17867 -17867 5.7146e-05 0.00030954 0.00045717 2.104e+05 2024-05-09 07:07:44,464 INFO [main.py:798]
{rank 0/128} MD step = 209300 step time: 00:00:00.323139 Performance: 27.241 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:08:26,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209300 41860 90.17 -8150.6 9882.7 -18033 -18033 0.00020001 0.00026668 0.00028573 2.1047e+05 2024-05-09 07:08:59,066 INFO [main.py:798]
{rank 0/128} MD step = 209400 step time: 00:00:00.330813 Performance: 27.239 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:09:17,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209400 41880 90.656 -7999.7 9936 -17936 -17936 0.00026668 0.00050479 0.00028573 2.1056e+05 2024-05-09 07:09:49,493 INFO [main.py:798]
{rank 0/128} MD step = 209500 step time: 00:00:00.330389 Performance: 27.242 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:11:03,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 88.64 -8255.2 9715 -17970 -17970 0.00026668 0.00034288 0.00038097 2.107e+05 2024-05-09 07:11:36,956 INFO [main.py:798]
{rank 0/128} MD step = 209600 step time: 00:00:00.322677 Performance: 27.233 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:12:36,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 90.128 -8062.7 9878.1 -17941 -17941 0.00036193 0.00013334 0.00038097 2.1081e+05 2024-05-09 07:13:13,506 INFO [main.py:798]
{rank 0/128} MD step = 209700 step time: 00:00:00.388444 Performance: 27.226 ns/day 0.882 hours/ns 1.576 steps/s 2024-05-09 07:13:54,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209700 41940 89.858 -8036.4 9848.6 -17885 -17885 0.00030478 0.00032383 0.00034288 2.1092e+05 2024-05-09 07:14:29,805 INFO [main.py:798]
{rank 0/128} MD step = 209800 step time: 00:00:00.352961 Performance: 27.223 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:15:57,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209800 41960 89.851 -8066 9847.8 -17914 -17914 0.00017144 0.00027621 0.00048098 2.1103e+05 2024-05-09 07:16:32,029 INFO [main.py:798]
{rank 0/128} MD step = 209900 step time: 00:00:00.320045 Performance: 27.211 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:16:49,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 90.72 -8044.1 9943 -17987 -17987 0.00034288 0.00041907 0.00022858 2.111e+05 2024-05-09 07:17:29,332 INFO [main.py:798]
{rank 0/128} MD step = 210000 step time: 00:00:00.358175 Performance: 27.212 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:18:06,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 88.797 -8229.7 9732.2 -17962 -17962 0.00022858 0.00040002 0.00041907 2.112e+05 2024-05-09 07:18:42,148 INFO [main.py:798]
{rank 0/128} MD step = 210100 step time: 00:00:00.329445 Performance: 27.210 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:19:23,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 89.512 -8203.8 9810.7 -18015 -18015 0.00022858 0.00034288 0.00026668 2.113e+05 2024-05-09 07:19:59,379 INFO [main.py:798]
{rank 0/128} MD step = 210200 step time: 00:00:00.352963 Performance: 27.208 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:20:11,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210200 42040 90.393 -8187.1 9907.2 -18094 -18094 0.00022858 0.0003143 0.00049527 2.114e+05 2024-05-09 07:20:46,432 INFO [main.py:798]
{rank 0/128} MD step = 210300 step time: 00:00:00.376925 Performance: 27.211 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:20:56,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 90.897 -8038.9 9962.4 -18001 -18001 0.00022858 0.00028335 0.00059051 2.1153e+05 2024-05-09 07:21:36,263 INFO [main.py:798]
{rank 0/128} MD step = 210400 step time: 00:00:00.342996 Performance: 27.214 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:21:52,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210400 42080 90.089 -8111 9873.9 -17985 -17985 0.00040002 0.00034288 0.00045717 2.1162e+05 2024-05-09 07:22:27,913 INFO [main.py:798]
{rank 0/128} MD step = 210500 step time: 00:00:00.334171 Performance: 27.216 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:22:44,641 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 89.975 -8029.5 9861.3 -17891 -17891 0.00034288 0.00013334 0.00043812 2.1175e+05 2024-05-09 07:23:26,127 INFO [main.py:798]
{rank 0/128} MD step = 210600 step time: 00:00:00.259075 Performance: 27.217 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:23:54,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210600 42120 90.523 -8076.3 9921.5 -17998 -17998 0.00026668 0.00030478 0.00043812 2.1184e+05 2024-05-09 07:24:29,932 INFO [main.py:798]
{rank 0/128} MD step = 210700 step time: 00:00:00.372066 Performance: 27.217 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:24:50,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210700 42140 90.913 -7906.8 9964.2 -17871 -17871 0.00028573 0.00038097 0.00038097 2.1198e+05 2024-05-09 07:25:22,633 INFO [main.py:798]
{rank 0/128} MD step = 210800 step time: 00:00:00.353854 Performance: 27.219 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:25:38,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210800 42160 90.356 -8219.3 9903.2 -18122 -18122 0.00038097 0.00049527 0.00043812 2.1207e+05 2024-05-09 07:26:11,400 INFO [main.py:798]
{rank 0/128} MD step = 210900 step time: 00:00:00.314674 Performance: 27.222 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:27:00,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210900 42180 89.544 -8244.8 9814.1 -18059 -18059 0.0004286 0.00033811 0.00047622 2.1219e+05 2024-05-09 07:27:36,961 INFO [main.py:798]
{rank 0/128} MD step = 211000 step time: 00:00:00.344357 Performance: 27.218 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:27:52,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211000 42200 90.653 -8264.5 9935.7 -18200 -18200 0.00026668 0.00026668 0.00052384 2.1229e+05 2024-05-09 07:28:26,992 INFO [main.py:798]
{rank 0/128} MD step = 211100 step time: 00:00:00.329962 Performance: 27.221 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:28:38,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 89.629 -8197.1 9823.4 -18020 -18020 0.00034288 0.00041907 0.00034288 2.1243e+05 2024-05-09 07:29:12,951 INFO [main.py:798]
{rank 0/128} MD step = 211200 step time: 00:00:00.313360 Performance: 27.224 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:29:23,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211200 42240 91.492 -7932.1 10028 -17960 -17960 0.00026668 0.00047622 0.00030478 2.1258e+05 2024-05-09 07:30:04,710 INFO [main.py:798]
{rank 0/128} MD step = 211300 step time: 00:00:00.314535 Performance: 27.227 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:30:35,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211300 42260 90.638 -8091.5 9934 -18025 -18025 0.00015239 0.00038097 0.00041907 2.1266e+05 2024-05-09 07:31:10,923 INFO [main.py:798]
{rank 0/128} MD step = 211400 step time: 00:00:00.341942 Performance: 27.226 ns/day 0.882 hours/ns 1.576 steps/s 2024-05-09 07:31:31,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211400 42280 91.06 -7963 9980.3 -17943 -17943 0.00030478 0.00019049 0.00030478 2.1277e+05 2024-05-09 07:32:07,319 INFO [main.py:798]
{rank 0/128} MD step = 211500 step time: 00:00:00.336285 Performance: 27.228 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:32:23,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211500 42300 90.967 -8317 9970.1 -18287 -18287 0.00032383 0.00036193 0.00038097 2.1287e+05 2024-05-09 07:32:59,287 INFO [main.py:798]
{rank 0/128} MD step = 211600 step time: 00:00:00.299428 Performance: 27.230 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:33:30,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 90.207 -8299 9886.8 -18186 -18186 0.00038574 0.00047622 0.00030478 2.1299e+05 2024-05-09 07:34:07,589 INFO [main.py:798]
{rank 0/128} MD step = 211700 step time: 00:00:00.311656 Performance: 27.229 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:34:50,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211700 42340 88.769 -8386.8 9729.2 -18116 -18116 0.00037145 0.00017144 0.00020954 2.1307e+05 2024-05-09 07:35:25,499 INFO [main.py:798]
{rank 0/128} MD step = 211800 step time: 00:00:00.408793 Performance: 27.226 ns/day 0.882 hours/ns 1.576 steps/s 2024-05-09 07:36:07,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 90.852 -8101.8 9957.5 -18059 -18059 0.00036193 0.00021906 0.00047622 2.1321e+05 2024-05-09 07:36:43,622 INFO [main.py:798]
{rank 0/128} MD step = 211900 step time: 00:00:00.313507 Performance: 27.223 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:37:04,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211900 42380 89.493 -8347 9808.5 -18155 -18155 9.5243e-05 0.00045717 0.00040955 2.1332e+05 2024-05-09 07:37:39,347 INFO [main.py:798]
{rank 0/128} MD step = 212000 step time: 00:00:00.378912 Performance: 27.225 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:37:58,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212000 42400 89.37 -8380.1 9795.1 -18175 -18175 0.00034288 0.00034288 0.00032383 2.1343e+05 2024-05-09 07:38:33,511 INFO [main.py:798]
{rank 0/128} MD step = 212100 step time: 00:00:00.373656 Performance: 27.226 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:38:57,356 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212100 42420 90.188 -8305.1 9884.7 -18190 -18190 -2.8573e-05 0.00019049 0.00030478 2.1357e+05 2024-05-09 07:39:31,964 INFO [main.py:798]
{rank 0/128} MD step = 212200 step time: 00:00:00.316921 Performance: 27.227 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:40:09,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212200 42440 90.09 -8267.7 9874 -18142 -18142 0.00022858 0.0003524 0.00034288 2.1368e+05 2024-05-09 07:40:45,267 INFO [main.py:798]
{rank 0/128} MD step = 212300 step time: 00:00:00.360695 Performance: 27.225 ns/day 0.882 hours/ns 1.576 steps/s 2024-05-09 07:41:00,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212300 42460 91.509 -8007.5 10030 -18037 -18037 0.00034288 0.00051431 0.0003143 2.1379e+05 2024-05-09 07:42:09,898 INFO [main.py:798]
{rank 0/128} MD step = 212400 step time: 00:00:00.306248 Performance: 27.221 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:42:59,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212400 42480 88.762 -8439.1 9728.4 -18168 -18168 0.00015239 0.00034288 0.00032383 2.1389e+05 2024-05-09 07:43:30,763 INFO [main.py:798]
{rank 0/128} MD step = 212500 step time: 00:00:00.351833 Performance: 27.218 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:43:48,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212500 42500 88.556 -8408.9 9705.8 -18115 -18115 0.00016191 0.00030478 0.00055241 2.1396e+05 2024-05-09 07:44:23,870 INFO [main.py:798]
{rank 0/128} MD step = 212600 step time: 00:00:00.331196 Performance: 27.220 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:44:43,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212600 42520 90.511 -8209.7 9920.1 -18130 -18130 0.00019049 0.00034288 0.00034288 2.1407e+05 2024-05-09 07:45:22,576 INFO [main.py:798]
{rank 0/128} MD step = 212700 step time: 00:00:00.310721 Performance: 27.221 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:45:44,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212700 42540 90.06 -8342.5 9870.7 -18213 -18213 0.00026668 0.00038097 0.00048574 2.1418e+05 2024-05-09 07:46:18,788 INFO [main.py:798]
{rank 0/128} MD step = 212800 step time: 00:00:00.383482 Performance: 27.222 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:46:49,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212800 42560 90.47 -8102.4 9915.6 -18018 -18018 0.00019049 0.00044764 0.00033335 2.1432e+05 2024-05-09 07:47:22,156 INFO [main.py:798]
{rank 0/128} MD step = 212900 step time: 00:00:00.297976 Performance: 27.222 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:47:47,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212900 42580 90.276 -8156.6 9894.4 -18051 -18051 0.00051431 0.00023335 0.0004905 2.1445e+05 2024-05-09 07:48:21,790 INFO [main.py:798]
{rank 0/128} MD step = 213000 step time: 00:00:00.333833 Performance: 27.223 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:48:43,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213000 42600 90.546 -8034.2 9923.9 -17958 -17958 0.00013334 0.00030478 0.00019049 2.1454e+05 2024-05-09 07:49:16,076 INFO [main.py:798]
{rank 0/128} MD step = 213100 step time: 00:00:00.312444 Performance: 27.225 ns/day 0.882 hours/ns 1.576 steps/s 2024-05-09 07:49:36,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213100 42620 90.129 -7940.7 9878.2 -17819 -17819 0.00057146 0.00040002 0.00041907 2.1467e+05 2024-05-09 07:50:09,304 INFO [main.py:798]
{rank 0/128} MD step = 213200 step time: 00:00:00.401193 Performance: 27.227 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:50:52,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213200 42640 89.718 -8114.9 9833.2 -17948 -17948 0.00026668 0.00043812 0.00034288 2.1476e+05 2024-05-09 07:51:32,051 INFO [main.py:798]
{rank 0/128} MD step = 213300 step time: 00:00:00.290907 Performance: 27.223 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:51:47,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213300 42660 90.542 -8007.4 9923.5 -17931 -17931 0.00030478 0.00032383 0.00045717 2.1486e+05 2024-05-09 07:52:20,506 INFO [main.py:798]
{rank 0/128} MD step = 213400 step time: 00:00:00.306874 Performance: 27.226 ns/day 0.882 hours/ns 1.576 steps/s 2024-05-09 07:52:37,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213400 42680 88.741 -8314.5 9726.1 -18041 -18041 0.00033335 0.00034288 0.00026668 2.1495e+05 2024-05-09 07:53:12,561 INFO [main.py:798]
{rank 0/128} MD step = 213500 step time: 00:00:00.292247 Performance: 27.228 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:53:51,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213500 42700 90.624 -7969.7 9932.5 -17902 -17902 0.00028573 0.00022858 0.0003905 2.1507e+05 2024-05-09 07:54:25,401 INFO [main.py:798]
{rank 0/128} MD step = 213600 step time: 00:00:00.379031 Performance: 27.226 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-09 07:55:14,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213600 42720 90.447 -8028.6 9913.2 -17942 -17942 0.00020954 0.00032383 0.00041907 2.1517e+05 2024-05-09 07:56:11,590 INFO [main.py:798]
{rank 0/128} MD step = 213700 step time: 00:00:00.316197 Performance: 27.218 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:57:00,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213700 42740 89.216 -7979.4 9778.2 -17758 -17758 0.00022858 0.00034288 0.00034288 2.1527e+05 2024-05-09 07:57:33,558 INFO [main.py:798]
{rank 0/128} MD step = 213800 step time: 00:00:00.375840 Performance: 27.214 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:57:51,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213800 42760 88.986 -8053.8 9752.9 -17807 -17807 0.00026668 0.00040955 7.6195e-05 2.1536e+05 2024-05-09 07:58:23,914 INFO [main.py:798]
{rank 0/128} MD step = 213900 step time: 00:00:00.398016 Performance: 27.217 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 07:59:19,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213900 42780 90.036 -7857.4 9868.1 -17725 -17725 0.00023811 0.00034288 0.00048574 2.1547e+05 2024-05-09 07:59:53,735 INFO [main.py:798]
{rank 0/128} MD step = 214000 step time: 00:00:00.322842 Performance: 27.212 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 08:00:25,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 88.881 -7940.6 9741.5 -17682 -17682 0.00034288 0.00054289 0.00055241 2.156e+05 2024-05-09 08:01:02,387 INFO [main.py:798]
{rank 0/128} MD step = 214100 step time: 00:00:00.367197 Performance: 27.210 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 08:01:50,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214100 42820 90.047 -7820.1 9869.2 -17689 -17689 0.00032383 0.00034288 0.00032383 2.1572e+05 2024-05-09 08:02:25,998 INFO [main.py:798]
{rank 0/128} MD step = 214200 step time: 00:00:00.325517 Performance: 27.206 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:02:43,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214200 42840 90.066 -7978 9871.3 -17849 -17849 0.00025716 0.00034288 0.00044764 2.1579e+05 2024-05-09 08:03:23,018 INFO [main.py:798]
{rank 0/128} MD step = 214300 step time: 00:00:00.358457 Performance: 27.208 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 08:03:37,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214300 42860 90.594 -7833.8 9929.3 -17763 -17763 0.00011429 0.00030478 0.00047622 2.1592e+05 2024-05-09 08:04:12,257 INFO [main.py:798]
{rank 0/128} MD step = 214400 step time: 00:00:00.345040 Performance: 27.211 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 08:04:42,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214400 42880 89.966 -8028.2 9860.4 -17889 -17889 0.00055241 0.00032383 0.00034288 2.1599e+05 2024-05-09 08:05:17,514 INFO [main.py:798]
{rank 0/128} MD step = 214500 step time: 00:00:00.415760 Performance: 27.210 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 08:05:36,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 90.296 -7911.7 9896.6 -17808 -17808 0.00015239 0.00041907 0.00026668 2.1611e+05 2024-05-09 08:06:08,412 INFO [main.py:798]
{rank 0/128} MD step = 214600 step time: 00:00:00.384974 Performance: 27.213 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 08:06:51,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214600 42920 89.344 -8048.5 9792.2 -17841 -17841 0.00026668 0.00028573 0.00040002 2.1623e+05 2024-05-09 08:07:32,988 INFO [main.py:798]
{rank 0/128} MD step = 214700 step time: 00:00:00.405829 Performance: 27.209 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 08:08:05,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214700 42940 92.247 -7694.3 10110 -17805 -17805 0.00034288 0.00041907 0.00038097 2.1632e+05 2024-05-09 08:08:39,109 INFO [main.py:798]
{rank 0/128} MD step = 214800 step time: 00:00:00.261493 Performance: 27.208 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-09 08:09:17,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214800 42960 89.346 -8220.2 9792.4 -18013 -18013 0.00024763 0.0003905 0.00045717 2.164e+05 2024-05-09 08:09:51,257 INFO [main.py:798]
{rank 0/128} MD step = 214900 step time: 00:00:00.358912 Performance: 27.206 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:10:17,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214900 42980 89.267 -8032.2 9783.8 -17816 -17816 0.00041907 0.00025716 0.00038097 2.1651e+05 2024-05-09 08:10:57,021 INFO [main.py:798]
{rank 0/128} MD step = 215000 step time: 00:00:00.341889 Performance: 27.206 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:11:18,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215000 43000 90.125 -7884.5 9877.9 -17762 -17762 0.00036193 0.00051431 0.00043812 2.1663e+05 2024-05-09 08:11:55,283 INFO [main.py:798]
{rank 0/128} MD step = 215100 step time: 00:00:00.301105 Performance: 27.207 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:13:06,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215100 43020 91.041 -7905.6 9978.2 -17884 -17884 0.00034288 0.00045717 0.00034288 2.1671e+05 2024-05-09 08:13:39,435 INFO [main.py:798]
{rank 0/128} MD step = 215200 step time: 00:00:00.387111 Performance: 27.199 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:14:28,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215200 43040 89.724 -7838.1 9833.9 -17672 -17672 0.00030478 0.00016191 0.00037145 2.1683e+05 2024-05-09 08:15:05,721 INFO [main.py:798]
{rank 0/128} MD step = 215300 step time: 00:00:00.400854 Performance: 27.194 ns/day 0.883 hours/ns 1.574 steps/s 2024-05-09 08:15:32,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215300 43060 90.937 -7769.8 9966.8 -17737 -17737 0.00026668 0.0003524 0.00028573 2.1693e+05 2024-05-09 08:16:06,974 INFO [main.py:798]
{rank 0/128} MD step = 215400 step time: 00:00:00.316104 Performance: 27.195 ns/day 0.883 hours/ns 1.574 steps/s 2024-05-09 08:16:42,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215400 43080 89.62 -7810.1 9822.5 -17633 -17633 0.00036193 0.00028573 0.00041907 2.1703e+05 2024-05-09 08:17:15,933 INFO [main.py:798]
{rank 0/128} MD step = 215500 step time: 00:00:00.358879 Performance: 27.194 ns/day 0.883 hours/ns 1.574 steps/s 2024-05-09 08:17:28,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 90.881 -7697.6 9960.7 -17658 -17658 0.00020954 0.00030478 0.00034288 2.1712e+05 2024-05-09 08:18:01,640 INFO [main.py:798]
{rank 0/128} MD step = 215600 step time: 00:00:00.377913 Performance: 27.197 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:18:15,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215600 43120 89.969 -7838.9 9860.7 -17700 -17700 0.00031907 0.0003524 0.00028573 2.1721e+05 2024-05-09 08:18:47,051 INFO [main.py:798]
{rank 0/128} MD step = 215700 step time: 00:00:00.397412 Performance: 27.201 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:19:12,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215700 43140 88.944 -7681.9 9748.4 -17430 -17430 0.00030478 0.00026668 0.00043812 2.1732e+05 2024-05-09 08:19:45,592 INFO [main.py:798]
{rank 0/128} MD step = 215800 step time: 00:00:00.419173 Performance: 27.202 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:20:17,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215800 43160 89.199 -7639.8 9776.3 -17416 -17416 0.00038097 0.00026668 0.00036193 2.1742e+05 2024-05-09 08:20:56,309 INFO [main.py:798]
{rank 0/128} MD step = 215900 step time: 00:00:00.370097 Performance: 27.200 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:21:32,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215900 43180 89.747 -7585.4 9836.4 -17422 -17422 0.00011429 0.00030478 0.00046669 2.1751e+05 2024-05-09 08:22:04,638 INFO [main.py:798]
{rank 0/128} MD step = 216000 step time: 00:00:01.378243 Performance: 27.199 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:22:28,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 88.936 -7856.1 9747.5 -17604 -17604 0.00024763 0.00026668 0.00043812 2.1757e+05 2024-05-09 08:23:02,209 INFO [main.py:798]
{rank 0/128} MD step = 216100 step time: 00:00:00.397604 Performance: 27.201 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:23:35,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216100 43220 90.01 -7637.3 9865.2 -17502 -17502 0.00015239 0.00030478 0.00045717 2.1772e+05 2024-05-09 08:24:12,067 INFO [main.py:798]
{rank 0/128} MD step = 216200 step time: 00:00:00.376993 Performance: 27.199 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:24:35,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216200 43240 90.107 -7776.1 9875.8 -17652 -17652 0.00031907 0.00023811 0.00055241 2.1778e+05 2024-05-09 08:25:15,575 INFO [main.py:798]
{rank 0/128} MD step = 216300 step time: 00:00:00.276554 Performance: 27.199 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:25:59,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216300 43260 90.637 -7462 9934 -17396 -17396 0.00027621 0.00040002 0.00044764 2.1792e+05 2024-05-09 08:26:33,790 INFO [main.py:798]
{rank 0/128} MD step = 216400 step time: 00:00:00.433621 Performance: 27.196 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:26:43,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 90.141 -7554.3 9879.5 -17434 -17434 0.00030478 0.00041907 0.00032383 2.1804e+05 2024-05-09 08:27:23,377 INFO [main.py:798]
{rank 0/128} MD step = 216500 step time: 00:00:00.383918 Performance: 27.199 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-09 08:28:53,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 90.46 -7596.3 9914.5 -17511 -17511 0.00034288 0.00024763 0.00038574 2.1813e+05 2024-05-09 08:29:29,036 INFO [main.py:798]
{rank 0/128} MD step = 216600 step time: 00:00:00.283545 Performance: 27.187 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:30:14,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216600 43320 90.173 -7578.2 9883.1 -17461 -17461 0.00038097 0.00021906 0.00049527 2.1822e+05 2024-05-09 08:30:51,455 INFO [main.py:798]
{rank 0/128} MD step = 216700 step time: 00:00:00.351601 Performance: 27.183 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:31:28,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216700 43340 91.202 -7523.8 9995.8 -17520 -17520 0.00026668 0.00030478 0.00035716 2.1834e+05 2024-05-09 08:32:00,402 INFO [main.py:798]
{rank 0/128} MD step = 216800 step time: 00:00:00.331421 Performance: 27.182 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:33:04,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 90.075 -7624 9872.3 -17496 -17496 3.8097e-05 0.00036193 0.00041907 2.1842e+05 2024-05-09 08:33:40,252 INFO [main.py:798]
{rank 0/128} MD step = 216900 step time: 00:00:00.318529 Performance: 27.175 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:33:59,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216900 43380 89.616 -7623.1 9822.1 -17445 -17445 0.0003524 0.00047622 0.00036193 2.185e+05 2024-05-09 08:34:36,888 INFO [main.py:798]
{rank 0/128} MD step = 217000 step time: 00:00:00.272259 Performance: 27.176 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:34:54,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 90.688 -7543.6 9939.5 -17483 -17483 0.00022858 0.00026668 0.00051431 2.1862e+05 2024-05-09 08:35:28,057 INFO [main.py:798]
{rank 0/128} MD step = 217100 step time: 00:00:00.288534 Performance: 27.179 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:35:57,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 88.127 -7789.9 9658.8 -17449 -17449 0.00016191 0.00024763 0.00036193 2.1871e+05 2024-05-09 08:36:29,226 INFO [main.py:798]
{rank 0/128} MD step = 217200 step time: 00:00:00.304390 Performance: 27.179 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:37:18,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217200 43440 89.925 -7728.3 9855.9 -17584 -17584 0.00034288 0.00026668 0.00049527 2.1878e+05 2024-05-09 08:37:53,546 INFO [main.py:798]
{rank 0/128} MD step = 217300 step time: 00:00:00.350891 Performance: 27.175 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:38:28,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217300 43460 90.614 -7523.1 9931.4 -17454 -17454 0.00032383 0.00027621 0.00038097 2.1891e+05 2024-05-09 08:39:04,592 INFO [main.py:798]
{rank 0/128} MD step = 217400 step time: 00:00:00.284194 Performance: 27.174 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:39:28,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217400 43480 90.741 -7550.8 9945.4 -17496 -17496 0.00024763 0.00038097 0.00047622 2.1901e+05 2024-05-09 08:40:02,877 INFO [main.py:798]
{rank 0/128} MD step = 217500 step time: 00:00:00.298902 Performance: 27.175 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:40:28,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 90.212 -7716.4 9887.3 -17604 -17604 0.00034288 0.00018096 0.0003143 2.1911e+05 2024-05-09 08:41:02,184 INFO [main.py:798]
{rank 0/128} MD step = 217600 step time: 00:00:00.318119 Performance: 27.176 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:41:21,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217600 43520 89.869 -7501.5 9849.8 -17351 -17351 0.0003524 0.00028573 0.00026668 2.1922e+05 2024-05-09 08:41:59,670 INFO [main.py:798]
{rank 0/128} MD step = 217700 step time: 00:00:00.375364 Performance: 27.177 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:42:14,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217700 43540 89 -7787.9 9754.5 -17542 -17542 0.00030478 0.00041907 0.00036193 2.1931e+05 2024-05-09 08:42:51,125 INFO [main.py:798]
{rank 0/128} MD step = 217800 step time: 00:00:00.470001 Performance: 27.179 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:43:05,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217800 43560 91.204 -7432.5 9996.1 -17429 -17429 0.00041907 0.00015239 0.00059051 2.1943e+05 2024-05-09 08:43:43,981 INFO [main.py:798]
{rank 0/128} MD step = 217900 step time: 00:00:00.396641 Performance: 27.181 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:44:03,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 89.193 -7627.9 9775.7 -17404 -17404 0.00029525 0.00022858 0.00045717 2.1953e+05 2024-05-09 08:44:39,349 INFO [main.py:798]
{rank 0/128} MD step = 218000 step time: 00:00:00.356666 Performance: 27.183 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:45:26,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 89.242 -7618.4 9781.1 -17399 -17399 0.00028573 0.00015239 0.00050003 2.1965e+05 2024-05-09 08:46:00,027 INFO [main.py:798]
{rank 0/128} MD step = 218100 step time: 00:00:00.404399 Performance: 27.180 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:46:19,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218100 43620 89.849 -7685.8 9847.5 -17533 -17533 0.00024763 0.00047622 0.0003524 2.1978e+05 2024-05-09 08:46:50,586 INFO [main.py:798]
{rank 0/128} MD step = 218200 step time: 00:00:00.393984 Performance: 27.182 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:47:26,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218200 43640 90.313 -7580.4 9898.4 -17479 -17479 0.00040002 0.00030478 0.00057146 2.1988e+05 2024-05-09 08:48:00,448 INFO [main.py:798]
{rank 0/128} MD step = 218300 step time: 00:00:00.344399 Performance: 27.181 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:48:09,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 89.115 -7750.8 9767.1 -17518 -17518 0.0003524 0.00040002 0.00057146 2.2002e+05 2024-05-09 08:48:57,750 INFO [main.py:798]
{rank 0/128} MD step = 218400 step time: 00:00:00.326551 Performance: 27.182 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:49:17,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218400 43680 91.142 -7449.9 9989.3 -17439 -17439 -4.5241e-05 0.00038097 0.00045717 2.201e+05 2024-05-09 08:49:52,484 INFO [main.py:798]
{rank 0/128} MD step = 218500 step time: 00:00:00.302298 Performance: 27.184 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:50:08,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 90.484 -7691.5 9917.2 -17609 -17609 0.00030478 0.00034288 0.00037145 2.2018e+05 2024-05-09 08:50:43,184 INFO [main.py:798]
{rank 0/128} MD step = 218600 step time: 00:00:00.266081 Performance: 27.186 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:51:08,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218600 43720 89.427 -7855.2 9801.3 -17657 -17657 0.00024763 0.0003524 0.00030478 2.2031e+05 2024-05-09 08:51:48,974 INFO [main.py:798]
{rank 0/128} MD step = 218700 step time: 00:00:00.310858 Performance: 27.186 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:52:15,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218700 43740 91.049 -7688.4 9979.1 -17668 -17668 0.00029525 0.00049527 0.00038097 2.2041e+05 2024-05-09 08:52:46,955 INFO [main.py:798]
{rank 0/128} MD step = 218800 step time: 00:00:00.318258 Performance: 27.187 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:54:11,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218800 43760 90.27 -7737.2 9893.7 -17631 -17631 0.00023811 0.00022858 0.00030954 2.2051e+05 2024-05-09 08:54:46,106 INFO [main.py:798]
{rank 0/128} MD step = 218900 step time: 00:00:00.348173 Performance: 27.176 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-09 08:55:30,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218900 43780 88.925 -7860.8 9746.3 -17607 -17607 0.00049527 0.00036193 0.00040002 2.2059e+05 2024-05-09 08:56:07,402 INFO [main.py:798]
{rank 0/128} MD step = 219000 step time: 00:00:00.364648 Performance: 27.173 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-09 08:56:25,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219000 43800 90.843 -7650.1 9956.5 -17607 -17607 0.00013334 0.00034288 0.00049527 2.207e+05 2024-05-09 08:57:12,357 INFO [main.py:798]
{rank 0/128} MD step = 219100 step time: 00:00:00.366298 Performance: 27.172 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-09 08:58:16,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219100 43820 89.588 -7642.9 9818.9 -17462 -17462 0.00036193 0.00034288 0.00036193 2.2082e+05 2024-05-09 08:58:49,375 INFO [main.py:798]
{rank 0/128} MD step = 219200 step time: 00:00:00.357607 Performance: 27.166 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-09 08:59:07,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219200 43840 90.953 -7573 9968.6 -17542 -17542 0.00041907 0.00022858 0.00034288 2.2091e+05 2024-05-09 08:59:40,967 INFO [main.py:798]
{rank 0/128} MD step = 219300 step time: 00:00:00.329951 Performance: 27.168 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-09 09:00:06,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219300 43860 90.611 -7560.5 9931.1 -17492 -17492 0.00015239 0.00022858 0.00034288 2.2103e+05 2024-05-09 09:00:43,864 INFO [main.py:798]
{rank 0/128} MD step = 219400 step time: 00:00:00.354935 Performance: 27.168 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-09 09:01:27,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219400 43880 89.563 -7800.2 9816.3 -17616 -17616 9.5243e-06 0.00038097 0.00041907 2.211e+05 2024-05-09 09:01:58,729 INFO [main.py:798]
{rank 0/128} MD step = 219500 step time: 00:00:00.342070 Performance: 27.166 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-09 09:02:34,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219500 43900 89.506 -7697.8 9810 -17508 -17508 0.00036193 0.00030478 0.00026668 2.2122e+05 2024-05-09 09:03:11,682 INFO [main.py:798]
{rank 0/128} MD step = 219600 step time: 00:00:00.373863 Performance: 27.164 ns/day 0.884 hours/ns 1.572 steps/s 2024-05-09 09:03:44,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219600 43920 90.66 -7813.8 9936.5 -17750 -17750 0.00022858 0.00038097 0.00038097 2.2129e+05 2024-05-09 09:04:17,529 INFO [main.py:798]
{rank 0/128} MD step = 219700 step time: 00:00:00.378288 Performance: 27.164 ns/day 0.884 hours/ns 1.572 steps/s 2024-05-09 09:04:33,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219700 43940 89.936 -7827.4 9857.1 -17685 -17685 0.00041907 0.0003905 0.00034288 2.2141e+05 2024-05-09 09:05:04,814 INFO [main.py:798]
{rank 0/128} MD step = 219800 step time: 00:00:00.299783 Performance: 27.167 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-09 09:06:59,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219800 43960 91.029 -7650.6 9976.9 -17627 -17627 0.00028573 0.00017144 0.00054289 2.2152e+05 2024-05-09 09:07:31,741 INFO [main.py:798]
{rank 0/128} MD step = 219900 step time: 00:00:00.307648 Performance: 27.151 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-09 09:07:53,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 89.322 -7820.4 9789.7 -17610 -17610 0.00036193 0.00038097 0.00040002 2.2162e+05 2024-05-09 09:08:26,683 INFO [main.py:798]
{rank 0/128} MD step = 220000 step time: 00:00:00.336036 Performance: 27.153 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-09 09:09:04,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 90.508 -7729.6 9919.8 -17649 -17649 0.00026668 0.00042383 0.00041907 2.2171e+05 2024-05-09 09:09:36,079 INFO [main.py:798]
{rank 0/128} MD step = 220100 step time: 00:00:00.374044 Performance: 27.152 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-09 09:11:44,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220100 44020 89.162 -7959.9 9772.3 -17732 -17732 0.00038097 0.0003524 0.00040002 2.2183e+05 2024-05-09 09:12:21,545 INFO [main.py:798]
{rank 0/128} MD step = 220200 step time: 00:00:00.334640 Performance: 27.132 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:12:52,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220200 44040 91.441 -7841.5 10022 -17864 -17864 0.00022858 0.00038097 0.00036193 2.2189e+05 2024-05-09 09:13:24,841 INFO [main.py:798]
{rank 0/128} MD step = 220300 step time: 00:00:00.368983 Performance: 27.132 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:13:58,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220300 44060 89.585 -8172.6 9818.7 -17991 -17991 0.00038097 0.00025716 0.00040002 2.2198e+05 2024-05-09 09:14:33,028 INFO [main.py:798]
{rank 0/128} MD step = 220400 step time: 00:00:00.399623 Performance: 27.131 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:15:03,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220400 44080 89.436 -7995.9 9802.3 -17798 -17798 0.00040002 0.00017144 0.00049527 2.2213e+05 2024-05-09 09:15:43,170 INFO [main.py:798]
{rank 0/128} MD step = 220500 step time: 00:00:00.369462 Performance: 27.130 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:16:31,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 89.637 -7823.6 9824.4 -17648 -17648 0.00028573 0.00043812 0.00041907 2.2222e+05 2024-05-09 09:17:07,365 INFO [main.py:798]
{rank 0/128} MD step = 220600 step time: 00:00:00.403878 Performance: 27.126 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:17:40,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 89.464 -7939.4 9805.4 -17745 -17745 0.00028097 0.00040002 0.00047622 2.2234e+05 2024-05-09 09:18:13,875 INFO [main.py:798]
{rank 0/128} MD step = 220700 step time: 00:00:00.270269 Performance: 27.125 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:18:53,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220700 44140 90.455 -7837.6 9914 -17752 -17752 0.00034288 0.00038097 0.00043812 2.2244e+05 2024-05-09 09:19:25,640 INFO [main.py:798]
{rank 0/128} MD step = 220800 step time: 00:00:00.335853 Performance: 27.124 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:19:47,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220800 44160 90.056 -7715.4 9870.3 -17586 -17586 0.00038097 9.5243e-05 0.00043812 2.2255e+05 2024-05-09 09:20:24,244 INFO [main.py:798]
{rank 0/128} MD step = 220900 step time: 00:00:00.469618 Performance: 27.125 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:20:43,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 88.824 -7959.4 9735.2 -17695 -17695 0.00030478 0.00025716 0.00036193 2.2266e+05 2024-05-09 09:21:16,348 INFO [main.py:798]
{rank 0/128} MD step = 221000 step time: 00:00:00.402510 Performance: 27.127 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-09 09:22:28,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 91.5 -7753.8 10029 -17782 -17782 0.00030478 0.00026668 0.00030478 2.2273e+05 2024-05-09 09:23:02,034 INFO [main.py:798]
{rank 0/128} MD step = 221100 step time: 00:00:00.381869 Performance: 27.119 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-09 09:23:37,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 91.072 -7784.8 9981.7 -17766 -17766 0.0003143 0.00048574 0.00036193 2.2285e+05 2024-05-09 09:24:14,678 INFO [main.py:798]
{rank 0/128} MD step = 221200 step time: 00:00:00.279913 Performance: 27.117 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-09 09:25:19,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221200 44240 91.069 -7976.6 9981.3 -17958 -17958 0.00038097 0.00030478 0.00021906 2.2292e+05 2024-05-09 09:25:52,991 INFO [main.py:798]
{rank 0/128} MD step = 221300 step time: 00:00:00.285444 Performance: 27.111 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-09 09:28:33,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 89.78 -7964.1 9840 -17804 -17804 0.00030478 0.00024763 0.00017144 2.2308e+05 2024-05-09 09:29:27,505 INFO [main.py:798]
{rank 0/128} MD step = 221400 step time: 00:00:00.304247 Performance: 27.082 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-09 09:33:15,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221400 44280 90.657 -7936.8 9936.1 -17873 -17873 0.00036193 0.00022858 0.00024763 2.2316e+05 2024-05-09 09:33:51,873 INFO [main.py:798]
{rank 0/128} MD step = 221500 step time: 00:00:00.301970 Performance: 27.043 ns/day 0.887 hours/ns 1.565 steps/s 2024-05-09 09:38:14,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 89.111 -8135.9 9766.7 -17903 -17903 0.00015239 0.00030478 0.00040002 2.2327e+05 2024-05-09 09:38:59,356 INFO [main.py:798]
{rank 0/128} MD step = 221600 step time: 00:00:00.325237 Performance: 26.997 ns/day 0.889 hours/ns 1.562 steps/s 2024-05-09 09:43:32,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221600 44320 91.07 -8117.7 9981.4 -18099 -18099 0.0003905 0.00027621 0.00026668 2.2338e+05 2024-05-09 09:44:05,304 INFO [main.py:798]
{rank 0/128} MD step = 221700 step time: 00:00:00.323215 Performance: 26.951 ns/day 0.891 hours/ns 1.560 steps/s 2024-05-09 09:46:49,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221700 44340 89.357 -8194.3 9793.6 -17988 -17988 0.00051431 0.00028573 0.00040955 2.2348e+05 2024-05-09 09:47:38,363 INFO [main.py:798]
{rank 0/128} MD step = 221800 step time: 00:00:00.360298 Performance: 26.923 ns/day 0.891 hours/ns 1.558 steps/s 2024-05-09 09:52:24,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221800 44360 90.391 -8141.5 9907 -18048 -18048 0.00037145 0.00030478 0.00043812 2.2359e+05 2024-05-09 09:52:57,119 INFO [main.py:798]
{rank 0/128} MD step = 221900 step time: 00:00:00.338658 Performance: 26.875 ns/day 0.893 hours/ns 1.555 steps/s 2024-05-09 09:56:56,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 89.858 -8076 9848.6 -17925 -17925 0.00027621 0.00011429 0.00041907 2.2366e+05 2024-05-09 09:57:30,587 INFO [main.py:798]
{rank 0/128} MD step = 222000 step time: 00:00:00.345758 Performance: 26.835 ns/day 0.894 hours/ns 1.553 steps/s 2024-05-09 10:01:27,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 90.13 -8007.3 9878.3 -17886 -17886 0.00038097 0.00022858 0.00029525 2.2378e+05 2024-05-09 10:02:03,172 INFO [main.py:798]
{rank 0/128} MD step = 222100 step time: 00:00:00.304486 Performance: 26.796 ns/day 0.896 hours/ns 1.551 steps/s 2024-05-09 10:07:27,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222100 44420 89.456 -8216.9 9804.5 -18021 -18021 0.00036193 0.00022858 0.00057146 2.2388e+05 2024-05-09 10:08:09,723 INFO [main.py:798]
{rank 0/128} MD step = 222200 step time: 00:00:00.276153 Performance: 26.740 ns/day 0.898 hours/ns 1.547 steps/s 2024-05-09 10:11:38,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 90.692 -8127.8 9939.9 -18068 -18068 7.6195e-05 0.00025716 0.00043812 2.2396e+05 2024-05-09 10:12:11,176 INFO [main.py:798]
{rank 0/128} MD step = 222300 step time: 00:00:00.368178 Performance: 26.707 ns/day 0.899 hours/ns 1.546 steps/s 2024-05-09 10:17:05,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222300 44460 88.7 -8374.3 9721.6 -18096 -18096 0.00045717 0.00013334 0.00038097 2.2407e+05 2024-05-09 10:17:39,164 INFO [main.py:798]
{rank 0/128} MD step = 222400 step time: 00:00:00.339902 Performance: 26.658 ns/day 0.900 hours/ns 1.543 steps/s 2024-05-09 10:21:11,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222400 44480 90.294 -8148.2 9896.3 -18045 -18045 0.00030478 0.00036193 0.00051431 2.2417e+05 2024-05-09 10:21:52,526 INFO [main.py:798]
{rank 0/128} MD step = 222500 step time: 00:00:00.350429 Performance: 26.623 ns/day 0.901 hours/ns 1.541 steps/s 2024-05-09 10:24:10,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 90.586 -8067.6 9928.3 -17996 -17996 0.00011429 0.00036669 0.00049527 2.2428e+05 2024-05-09 10:24:41,837 INFO [main.py:798]
{rank 0/128} MD step = 222600 step time: 00:00:00.318301 Performance: 26.604 ns/day 0.902 hours/ns 1.540 steps/s 2024-05-09 10:29:21,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222600 44520 89.844 -8145.4 9847 -17992 -17992 0.00020954 0.00029049 0.00043812 2.2442e+05 2024-05-09 10:30:02,682 INFO [main.py:798]
{rank 0/128} MD step = 222700 step time: 00:00:00.321238 Performance: 26.557 ns/day 0.904 hours/ns 1.537 steps/s 2024-05-09 10:33:35,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222700 44540 88.608 -8376.3 9711.5 -18088 -18088 0.00017144 0.0003143 0.00048574 2.245e+05 2024-05-09 10:34:11,337 INFO [main.py:798]
{rank 0/128} MD step = 222800 step time: 00:00:00.283021 Performance: 26.524 ns/day 0.905 hours/ns 1.535 steps/s 2024-05-09 10:38:53,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 89.874 -8274.8 9850.3 -18125 -18125 0.00030478 0.00028573 0.00051431 2.2461e+05 2024-05-09 10:39:26,613 INFO [main.py:798]
{rank 0/128} MD step = 222900 step time: 00:00:00.345175 Performance: 26.478 ns/day 0.906 hours/ns 1.532 steps/s 2024-05-09 10:41:46,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222900 44580 90.251 -8186.1 9891.6 -18078 -18078 0.00030478 0.00041907 0.00049527 2.247e+05 2024-05-09 10:43:53,649 INFO [main.py:798]
{rank 0/128} MD step = 223000 step time: 00:00:00.329236 Performance: 26.441 ns/day 0.908 hours/ns 1.530 steps/s 2024-05-09 10:48:38,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 89.466 -8241.2 9805.6 -18047 -18047 0.00020954 0.00022858 0.00049527 2.2482e+05 2024-05-09 10:49:29,198 INFO [main.py:798]
{rank 0/128} MD step = 223100 step time: 00:00:00.336081 Performance: 26.392 ns/day 0.909 hours/ns 1.527 steps/s 2024-05-09 10:54:24,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223100 44620 90.531 -8021.2 9922.3 -17944 -17944 0.00030478 0.00045717 0.00030478 2.2497e+05 2024-05-09 10:55:02,517 INFO [main.py:798]
{rank 0/128} MD step = 223200 step time: 00:00:00.367861 Performance: 26.344 ns/day 0.911 hours/ns 1.525 steps/s 2024-05-09 10:58:19,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223200 44640 90.877 -8039.6 9960.2 -18000 -18000 0.00049527 0.00040002 0.00026668 2.2507e+05 2024-05-09 10:58:55,807 INFO [main.py:798]
{rank 0/128} MD step = 223300 step time: 00:00:00.365718 Performance: 26.314 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-09 11:03:19,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223300 44660 89.578 -8327.4 9817.9 -18145 -18145 0.00030478 0.00030478 0.00030478 2.2511e+05 2024-05-09 11:03:55,029 INFO [main.py:798]
{rank 0/128} MD step = 223400 step time: 00:00:00.335993 Performance: 26.272 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-09 11:08:14,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223400 44680 91.53 -8004.4 10032 -18036 -18036 7.6195e-05 0.00030478 0.00025716 2.2525e+05 2024-05-09 11:08:54,542 INFO [main.py:798]
{rank 0/128} MD step = 223500 step time: 00:00:00.328532 Performance: 26.231 ns/day 0.915 hours/ns 1.518 steps/s 2024-05-09 11:13:19,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 89.49 -8192.8 9808.2 -18001 -18001 0.00015239 0.00045717 0.00053336 2.2539e+05 2024-05-09 11:13:53,208 INFO [main.py:798]
{rank 0/128} MD step = 223600 step time: 00:00:00.305707 Performance: 26.189 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-09 11:18:13,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223600 44720 90.348 -8166.9 9902.3 -18069 -18069 0.00011429 0.0003143 0.00020001 2.2547e+05 2024-05-09 11:18:51,355 INFO [main.py:798]
{rank 0/128} MD step = 223700 step time: 00:00:00.250852 Performance: 26.148 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-09 11:22:13,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 91.588 -8062.5 10038 -18101 -18101 0.00057146 0.00022858 0.00047622 2.2557e+05 2024-05-09 11:22:47,723 INFO [main.py:798]
{rank 0/128} MD step = 223800 step time: 00:00:00.265705 Performance: 26.118 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-09 11:26:22,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223800 44760 90.858 -8129.6 9958.1 -18088 -18088 0.00038097 0.00020954 0.00038097 2.2566e+05 2024-05-09 11:26:59,086 INFO [main.py:798]
{rank 0/128} MD step = 223900 step time: 00:00:00.306236 Performance: 26.085 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-09 11:31:15,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 90.385 -8199.6 9906.3 -18106 -18106 0.00043812 0.00020954 0.00026668 2.2581e+05 2024-05-09 11:31:47,848 INFO [main.py:798]
{rank 0/128} MD step = 224000 step time: 00:00:00.309372 Performance: 26.046 ns/day 0.921 hours/ns 1.507 steps/s 2024-05-09 11:37:10,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 90.919 -8186.4 9964.9 -18151 -18151 0.0003143 0.00026668 0.00036193 2.2593e+05 2024-05-09 11:37:41,922 INFO [main.py:798]
{rank 0/128} MD step = 224100 step time: 00:00:00.360503 Performance: 25.996 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-09 11:41:35,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224100 44820 91.699 -7982.8 10050 -18033 -18033 0.00034288 0.00030478 0.00040002 2.2604e+05 2024-05-09 11:42:26,411 INFO [main.py:798]
{rank 0/128} MD step = 224200 step time: 00:00:00.344433 Performance: 25.958 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-09 11:46:59,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224200 44840 90.306 -8137.5 9897.7 -18035 -18035 0.00027621 0.00022858 0.00045717 2.2614e+05 2024-05-09 11:47:43,527 INFO [main.py:798]
{rank 0/128} MD step = 224300 step time: 00:00:00.375547 Performance: 25.914 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-09 11:50:11,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224300 44860 91.058 -8155.4 9980.1 -18136 -18136 5.7146e-05 0.00019049 0.00022858 2.2623e+05 2024-05-09 11:51:23,431 INFO [main.py:798]
{rank 0/128} MD step = 224400 step time: 00:00:00.359837 Performance: 25.888 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-09 11:55:29,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 90.677 -8110.5 9938.3 -18049 -18049 0.00032383 0.00038097 0.00040002 2.2636e+05 2024-05-09 11:56:08,638 INFO [main.py:798]
{rank 0/128} MD step = 224500 step time: 00:00:00.301317 Performance: 25.850 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-09 11:58:59,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 91.023 -8197.4 9976.2 -18174 -18174 0.00026668 0.00026668 0.00042383 2.2644e+05 2024-05-09 11:59:34,862 INFO [main.py:798]
{rank 0/128} MD step = 224600 step time: 00:00:00.255027 Performance: 25.826 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-09 12:00:50,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224600 44920 90.335 -8195.4 9900.8 -18096 -18096 0.00045717 0.00041907 0.00040002 2.2655e+05 2024-05-09 12:01:49,281 INFO [main.py:798]
{rank 0/128} MD step = 224700 step time: 00:00:00.488218 Performance: 25.815 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-09 12:04:11,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 90.652 -8293.3 9935.5 -18229 -18229 0.00027621 0.00034288 0.00034288 2.2667e+05 2024-05-09 12:04:44,829 INFO [main.py:798]
{rank 0/128} MD step = 224800 step time: 00:00:00.254746 Performance: 25.796 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-09 12:07:48,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 90.349 -8214.3 9902.4 -18117 -18117 0.00034288 0.00030478 0.00038097 2.2672e+05 2024-05-09 12:08:17,687 INFO [main.py:798]
{rank 0/128} MD step = 224900 step time: 00:00:00.328224 Performance: 25.771 ns/day 0.931 hours/ns 1.491 steps/s 2024-05-09 12:10:15,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224900 44980 89.402 -8446.8 9798.6 -18245 -18245 0.00040002 0.00034288 0.00041907 2.2682e+05 2024-05-09 12:10:53,159 INFO [main.py:798]
{rank 0/128} MD step = 225000 step time: 00:00:00.339269 Performance: 25.756 ns/day 0.932 hours/ns 1.491 steps/s 2024-05-09 12:13:05,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225000 45000 89.575 -8432.1 9817.6 -18250 -18250 0.00022858 0.00038097 0.00060956 2.2696e+05 2024-05-09 12:14:08,616 INFO [main.py:798]
{rank 0/128} MD step = 225100 step time: 00:00:00.322264 Performance: 25.734 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-09 12:16:21,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225100 45020 88.363 -8632.5 9684.7 -18317 -18317 0.00016191 6.667e-05 0.00041907 2.2704e+05 2024-05-09 12:16:52,971 INFO [main.py:798]
{rank 0/128} MD step = 225200 step time: 00:00:00.344250 Performance: 25.718 ns/day 0.933 hours/ns 1.488 steps/s 2024-05-09 12:18:21,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225200 45040 89.741 -8472.8 9835.7 -18308 -18308 0.00026668 0.00030478 0.00038097 2.2715e+05 2024-05-09 12:19:00,076 INFO [main.py:798]
{rank 0/128} MD step = 225300 step time: 00:00:00.316292 Performance: 25.707 ns/day 0.934 hours/ns 1.488 steps/s 2024-05-09 12:20:05,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225300 45060 88.37 -8521.5 9685.4 -18207 -18207 0.00021906 0.00014287 0.00053336 2.2726e+05 2024-05-09 12:20:38,891 INFO [main.py:798]
{rank 0/128} MD step = 225400 step time: 00:00:00.329792 Performance: 25.702 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-09 12:23:20,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 89.012 -8393.2 9755.8 -18149 -18149 0.00022858 0.00030478 0.0003143 2.2737e+05 2024-05-09 12:23:54,645 INFO [main.py:798]
{rank 0/128} MD step = 225500 step time: 00:00:00.315095 Performance: 25.680 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-09 12:26:43,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225500 45100 88.5 -8517.2 9699.7 -18217 -18217 0.00030478 0.00026668 0.00051431 2.2743e+05 2024-05-09 12:27:18,400 INFO [main.py:798]
{rank 0/128} MD step = 225600 step time: 00:00:00.301740 Performance: 25.657 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-09 12:30:59,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225600 45120 90.728 -8255.7 9943.9 -18200 -18200 0.00030478 0.00026668 0.00028573 2.2753e+05 2024-05-09 12:31:44,923 INFO [main.py:798]
{rank 0/128} MD step = 225700 step time: 00:00:00.326124 Performance: 25.624 ns/day 0.937 hours/ns 1.483 steps/s 2024-05-09 12:33:30,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225700 45140 90.212 -8437.6 9887.3 -18325 -18325 0.00020954 0.0003143 0.00027144 2.2759e+05 2024-05-09 12:34:57,425 INFO [main.py:798]
{rank 0/128} MD step = 225800 step time: 00:00:00.272041 Performance: 25.603 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-09 12:37:03,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225800 45160 89.378 -8553.3 9795.9 -18349 -18349 0.00022858 0.00032383 0.00030478 2.277e+05 2024-05-09 12:37:38,416 INFO [main.py:798]
{rank 0/128} MD step = 225900 step time: 00:00:00.368932 Performance: 25.587 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-09 12:39:28,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225900 45180 90.098 -8550.4 9874.9 -18425 -18425 0.00030478 0.00038097 0.00045717 2.2779e+05 2024-05-09 12:40:06,815 INFO [main.py:798]
{rank 0/128} MD step = 226000 step time: 00:00:00.347195 Performance: 25.573 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-09 12:42:27,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 91.789 -8501.5 10060 -18562 -18562 0.00030478 0.00038097 0.00038097 2.279e+05 2024-05-09 12:43:11,585 INFO [main.py:798]
{rank 0/128} MD step = 226100 step time: 00:00:00.389148 Performance: 25.554 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-09 12:46:07,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 89.56 -8710.2 9815.9 -18526 -18526 0.00028573 0.00038097 0.00040002 2.2797e+05 2024-05-09 12:46:43,941 INFO [main.py:798]
{rank 0/128} MD step = 226200 step time: 00:00:00.371700 Performance: 25.530 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-09 12:49:44,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226200 45240 89.273 -8708 9784.4 -18492 -18492 0.00056194 0.00037145 0.00038097 2.2805e+05 2024-05-09 12:50:21,409 INFO [main.py:798]
{rank 0/128} MD step = 226300 step time: 00:00:00.268471 Performance: 25.505 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-09 12:53:43,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226300 45260 89.063 -8749.5 9761.4 -18511 -18511 0.00028573 0.00034288 0.00038097 2.2822e+05 2024-05-09 12:54:17,456 INFO [main.py:798]
{rank 0/128} MD step = 226400 step time: 00:00:00.288022 Performance: 25.477 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-09 12:57:31,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226400 45280 88.596 -8868.8 9710.2 -18579 -18579 0.00028573 0.00019525 0.00017144 2.2832e+05 2024-05-09 12:58:15,049 INFO [main.py:798]
{rank 0/128} MD step = 226500 step time: 00:00:00.358583 Performance: 25.449 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-09 13:00:13,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 89.698 -8703.6 9831 -18535 -18535 0.00015715 0.00011429 0.00053336 2.2842e+05 2024-05-09 13:00:50,561 INFO [main.py:798]
{rank 0/128} MD step = 226600 step time: 00:00:00.360683 Performance: 25.434 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-09 13:03:59,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226600 45320 90.244 -8506.6 9890.8 -18397 -18397 0.00022858 0.00040002 0.00034288 2.2851e+05 2024-05-09 13:04:31,890 INFO [main.py:798]
{rank 0/128} MD step = 226700 step time: 00:00:00.313026 Performance: 25.409 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-09 13:07:39,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226700 45340 90.657 -8388.6 9936.1 -18325 -18325 0.00026668 0.00023811 0.00045717 2.2863e+05 2024-05-09 13:08:21,660 INFO [main.py:798]
{rank 0/128} MD step = 226800 step time: 00:00:00.402295 Performance: 25.382 ns/day 0.946 hours/ns 1.469 steps/s 2024-05-09 13:11:18,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226800 45360 89.87 -8521.9 9849.8 -18372 -18372 0.00043812 0.00041907 0.00030478 2.2873e+05 2024-05-09 13:11:52,486 INFO [main.py:798]
{rank 0/128} MD step = 226900 step time: 00:00:00.284359 Performance: 25.359 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-09 13:16:25,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 89.693 -8499.7 9830.4 -18330 -18330 0.00020954 0.00041907 0.00045717 2.2886e+05 2024-05-09 13:16:56,879 INFO [main.py:798]
{rank 0/128} MD step = 227000 step time: 00:00:00.267715 Performance: 25.320 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-09 13:20:18,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 90.399 -8322.4 9907.8 -18230 -18230 0.00020954 0.00041907 0.00038097 2.2896e+05 2024-05-09 13:20:51,170 INFO [main.py:798]
{rank 0/128} MD step = 227100 step time: 00:00:00.274975 Performance: 25.293 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-09 13:24:36,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227100 45420 89.402 -8414.9 9798.6 -18214 -18214 0.00025716 0.00032383 0.00054289 2.2908e+05 2024-05-09 13:25:15,813 INFO [main.py:798]
{rank 0/128} MD step = 227200 step time: 00:00:00.284568 Performance: 25.261 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-09 13:28:43,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 90.251 -8479.7 9891.6 -18371 -18371 0.00046193 0.0003143 0.00032383 2.2917e+05 2024-05-09 13:29:17,932 INFO [main.py:798]
{rank 0/128} MD step = 227300 step time: 00:00:00.330894 Performance: 25.233 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-09 13:33:25,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 90.853 -8431.5 9957.6 -18389 -18389 0.00026668 0.0003143 0.00038097 2.293e+05 2024-05-09 13:33:58,607 INFO [main.py:798]
{rank 0/128} MD step = 227400 step time: 00:00:00.343015 Performance: 25.199 ns/day 0.952 hours/ns 1.458 steps/s 2024-05-09 13:35:56,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227400 45480 90.708 -8462.3 9941.7 -18404 -18404 0.00028573 0.00036193 0.00029525 2.2943e+05 2024-05-09 13:36:40,523 INFO [main.py:798]
{rank 0/128} MD step = 227500 step time: 00:00:00.322184 Performance: 25.184 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-09 13:40:10,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 89.993 -8502.8 9863.3 -18366 -18366 0.00024763 0.00023811 0.00038097 2.2956e+05 2024-05-09 13:40:44,180 INFO [main.py:798]
{rank 0/128} MD step = 227600 step time: 00:00:00.295003 Performance: 25.155 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-09 13:44:37,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227600 45520 89.918 -8486.2 9855.1 -18341 -18341 0.00032383 0.00041907 0.00036193 2.2965e+05 2024-05-09 13:45:11,396 INFO [main.py:798]
{rank 0/128} MD step = 227700 step time: 00:00:00.328529 Performance: 25.123 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-09 13:48:53,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227700 45540 90.288 -8249.5 9895.6 -18145 -18145 0.00026668 0.00024763 0.00053336 2.2976e+05 2024-05-09 13:49:33,822 INFO [main.py:798]
{rank 0/128} MD step = 227800 step time: 00:00:00.295374 Performance: 25.092 ns/day 0.956 hours/ns 1.452 steps/s 2024-05-09 13:53:50,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227800 45560 89.398 -8387.8 9798.2 -18186 -18186 0.00026668 0.00040002 0.00053336 2.2986e+05 2024-05-09 13:54:27,777 INFO [main.py:798]
{rank 0/128} MD step = 227900 step time: 00:00:00.309486 Performance: 25.056 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-09 13:56:35,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 88.879 -8563.1 9741.3 -18304 -18304 0.00026668 0.00030478 0.00047622 2.2999e+05 2024-05-09 13:59:00,246 INFO [main.py:798]
{rank 0/128} MD step = 228000 step time: 00:00:00.347688 Performance: 25.024 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-09 14:01:52,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228000 45600 89.409 -8363 9799.4 -18162 -18162 0.00021906 0.00026668 0.00040002 2.3011e+05 2024-05-09 14:02:37,105 INFO [main.py:798]
{rank 0/128} MD step = 228100 step time: 00:00:00.326791 Performance: 25.001 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-09 14:05:39,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228100 45620 89.273 -8447.7 9784.4 -18232 -18232 0.00015239 0.00026668 0.00047622 2.3025e+05 2024-05-09 14:06:12,556 INFO [main.py:798]
{rank 0/128} MD step = 228200 step time: 00:00:00.356308 Performance: 24.977 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-09 14:08:37,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228200 45640 89.78 -8442.9 9840 -18283 -18283 0.00041907 0.00053336 0.00053336 2.3034e+05 2024-05-09 14:09:44,543 INFO [main.py:798]
{rank 0/128} MD step = 228300 step time: 00:00:00.356600 Performance: 24.955 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-09 14:13:45,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228300 45660 90.15 -8370 9880.6 -18251 -18251 0.00023811 0.00015239 0.00049527 2.3044e+05 2024-05-09 14:14:17,108 INFO [main.py:798]
{rank 0/128} MD step = 228400 step time: 00:00:00.306440 Performance: 24.923 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-09 14:17:03,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 89.559 -8337.7 9815.8 -18153 -18153 0.00047622 0.00041907 0.00019049 2.3053e+05 2024-05-09 14:17:37,217 INFO [main.py:798]
{rank 0/128} MD step = 228500 step time: 00:00:00.281854 Performance: 24.902 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-09 14:21:03,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228500 45700 90.52 -8514.6 9921.1 -18436 -18436 0.00013334 0.00047622 0.0003524 2.3064e+05 2024-05-09 14:21:37,434 INFO [main.py:798]
{rank 0/128} MD step = 228600 step time: 00:00:00.271047 Performance: 24.876 ns/day 0.965 hours/ns 1.440 steps/s 2024-05-09 14:23:37,244 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 91.117 -8335.9 9986.5 -18322 -18322 0.00046669 0.00026668 0.00037145 2.3074e+05 2024-05-09 14:24:10,862 INFO [main.py:798]
{rank 0/128} MD step = 228700 step time: 00:00:00.316832 Performance: 24.862 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-09 14:26:21,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 88.479 -8620.7 9697.4 -18318 -18318 0.00041907 0.00027621 0.00049527 2.3084e+05 2024-05-09 14:26:56,017 INFO [main.py:798]
{rank 0/128} MD step = 228800 step time: 00:00:00.321201 Performance: 24.847 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-09 14:28:58,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228800 45760 90.24 -8525.9 9890.4 -18416 -18416 0.00024763 0.00019049 0.00041907 2.3094e+05 2024-05-09 14:29:31,079 INFO [main.py:798]
{rank 0/128} MD step = 228900 step time: 00:00:00.280298 Performance: 24.834 ns/day 0.966 hours/ns 1.437 steps/s 2024-05-09 14:31:00,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228900 45780 88.442 -8570.4 9693.4 -18264 -18264 0.00016191 0.00022858 0.00047622 2.3107e+05 2024-05-09 14:32:13,664 INFO [main.py:798]
{rank 0/128} MD step = 229000 step time: 00:00:00.295999 Performance: 24.820 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-09 14:35:12,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 89.666 -8471.5 9827.5 -18299 -18299 0.00034288 0.00030478 0.00043812 2.3116e+05 2024-05-09 14:36:05,245 INFO [main.py:798]
{rank 0/128} MD step = 229100 step time: 00:00:00.358168 Performance: 24.794 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-09 14:38:11,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229100 45820 89.761 -8319 9837.9 -18157 -18157 0.00032383 0.00028573 0.00041907 2.313e+05 2024-05-09 14:38:45,445 INFO [main.py:798]
{rank 0/128} MD step = 229200 step time: 00:00:00.331946 Performance: 24.780 ns/day 0.969 hours/ns 1.434 steps/s 2024-05-09 14:41:09,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 88.79 -8403.7 9731.5 -18135 -18135 0.00032383 0.00030478 0.00053336 2.3139e+05 2024-05-09 14:41:45,575 INFO [main.py:798]
{rank 0/128} MD step = 229300 step time: 00:00:00.280705 Performance: 24.763 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-09 14:44:07,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229300 45860 90.384 -8375.6 9906.2 -18282 -18282 0.00045241 0.00030478 0.0005286 2.3146e+05 2024-05-09 14:44:45,923 INFO [main.py:798]
{rank 0/128} MD step = 229400 step time: 00:00:00.280993 Performance: 24.746 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-09 14:46:11,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229400 45880 90.086 -8311.9 9873.6 -18185 -18185 0.00043336 0.00050479 0.00043812 2.3157e+05 2024-05-09 14:46:58,252 INFO [main.py:798]
{rank 0/128} MD step = 229500 step time: 00:00:00.361876 Performance: 24.737 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-09 14:48:42,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229500 45900 92.09 -8127.3 10093 -18220 -18220 0.00026668 0.00036669 0.00043812 2.3169e+05 2024-05-09 14:49:13,670 INFO [main.py:798]
{rank 0/128} MD step = 229600 step time: 00:00:00.298294 Performance: 24.726 ns/day 0.971 hours/ns 1.431 steps/s 2024-05-09 14:50:47,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229600 45920 89.379 -8531.2 9796 -18327 -18327 0.00030478 0.00040002 0.00030478 2.3178e+05 2024-05-09 14:51:24,427 INFO [main.py:798]
{rank 0/128} MD step = 229700 step time: 00:00:00.322490 Performance: 24.717 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-09 14:54:10,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229700 45940 89.054 -8504.5 9760.4 -18265 -18265 0.00026668 0.00033335 0.00049527 2.3191e+05 2024-05-09 14:54:42,298 INFO [main.py:798]
{rank 0/128} MD step = 229800 step time: 00:00:00.317049 Performance: 24.697 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-09 14:56:45,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 89.479 -8260.2 9807 -18067 -18067 0.00022858 0.00034288 0.00045717 2.3207e+05 2024-05-09 14:57:18,569 INFO [main.py:798]
{rank 0/128} MD step = 229900 step time: 00:00:00.313975 Performance: 24.684 ns/day 0.972 hours/ns 1.428 steps/s 2024-05-09 14:59:41,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 90.707 -8080.5 9941.6 -18022 -18022 0.00041431 0.00023811 0.00030478 2.3216e+05 2024-05-09 15:00:15,221 INFO [main.py:798]
{rank 0/128} MD step = 230000 step time: 00:00:00.304365 Performance: 24.668 ns/day 0.973 hours/ns 1.428 steps/s 2024-05-09 15:01:58,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 89.971 -8218.3 9860.9 -18079 -18079 0.00026668 0.0002143 0.00038097 2.3226e+05 2024-05-09 15:03:19,355 INFO [main.py:798]
{rank 0/128} MD step = 230100 step time: 00:00:00.350581 Performance: 24.650 ns/day 0.974 hours/ns 1.427 steps/s 2024-05-09 15:05:36,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230100 46020 90.16 -8159.8 9881.6 -18041 -18041 0.00025716 0.00030478 0.00040955 2.3235e+05 2024-05-09 15:06:10,087 INFO [main.py:798]
{rank 0/128} MD step = 230200 step time: 00:00:00.277687 Performance: 24.635 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-09 15:08:24,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230200 46040 89.813 -8236.9 9843.6 -18080 -18080 0.00032383 0.00044764 0.00040002 2.3247e+05 2024-05-09 15:08:57,879 INFO [main.py:798]
{rank 0/128} MD step = 230300 step time: 00:00:00.353643 Performance: 24.620 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-09 15:11:01,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230300 46060 90.313 -8233.7 9898.5 -18132 -18132 0.00015239 0.00020001 0.00038097 2.3257e+05 2024-05-09 15:11:49,070 INFO [main.py:798]
{rank 0/128} MD step = 230400 step time: 00:00:00.284414 Performance: 24.605 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-09 15:13:54,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 89.318 -8352 9789.3 -18141 -18141 0.00026668 0.00030478 0.00030478 2.3269e+05 2024-05-09 15:14:35,502 INFO [main.py:798]
{rank 0/128} MD step = 230500 step time: 00:00:00.331548 Performance: 24.590 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-09 15:16:09,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230500 46100 89.462 -8471.8 9805.2 -18277 -18277 0.00041907 0.00045717 0.00049527 2.3277e+05 2024-05-09 15:16:42,913 INFO [main.py:798]
{rank 0/128} MD step = 230600 step time: 00:00:00.281836 Performance: 24.581 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-09 15:19:13,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230600 46120 88.689 -8445.7 9720.4 -18166 -18166 0.00028573 0.00032383 0.00045717 2.3287e+05 2024-05-09 15:19:52,189 INFO [main.py:798]
{rank 0/128} MD step = 230700 step time: 00:00:00.327157 Performance: 24.563 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-09 15:21:32,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230700 46140 90.34 -8180.2 9901.3 -18082 -18082 0.00013334 0.00026668 0.00032383 2.3299e+05 2024-05-09 15:22:00,719 INFO [main.py:798]
{rank 0/128} MD step = 230800 step time: 00:00:00.350891 Performance: 24.555 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-09 15:24:22,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230800 46160 89.697 -8044.4 9830.9 -17875 -17875 0.00045717 0.00030478 0.00045717 2.3315e+05 2024-05-09 15:24:58,734 INFO [main.py:798]
{rank 0/128} MD step = 230900 step time: 00:00:00.330341 Performance: 24.538 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-09 15:26:35,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230900 46180 89.513 -8032.4 9810.8 -17843 -17843 0.00034288 0.00038574 9.0481e-05 2.3327e+05 2024-05-09 15:27:06,084 INFO [main.py:798]
{rank 0/128} MD step = 231000 step time: 00:00:00.327220 Performance: 24.530 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-09 15:28:46,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231000 46200 89.979 -8093 9861.8 -17955 -17955 0.00034288 0.00022858 0.00019049 2.3331e+05 2024-05-09 15:29:25,494 INFO [main.py:798]
{rank 0/128} MD step = 231100 step time: 00:00:00.319068 Performance: 24.519 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-09 15:32:26,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231100 46220 91.564 -7825.3 10035 -17861 -17861 0.00033335 0.00047622 0.00037145 2.3343e+05 2024-05-09 15:32:58,256 INFO [main.py:798]
{rank 0/128} MD step = 231200 step time: 00:00:00.349527 Performance: 24.498 ns/day 0.980 hours/ns 1.418 steps/s 2024-05-09 15:35:02,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231200 46240 89.953 -8029.6 9859 -17889 -17889 0.00043336 0.00055241 0.00038097 2.335e+05 2024-05-09 15:35:35,403 INFO [main.py:798]
{rank 0/128} MD step = 231300 step time: 00:00:00.319449 Performance: 24.485 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-09 15:38:38,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231300 46260 89.289 -8073 9786.2 -17859 -17859 0.00024763 0.00024763 0.00045717 2.3366e+05 2024-05-09 15:39:09,579 INFO [main.py:798]
{rank 0/128} MD step = 231400 step time: 00:00:00.335339 Performance: 24.464 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-09 15:42:09,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231400 46280 89.962 -8014.8 9859.9 -17875 -17875 0.00041907 0.00022858 0.00047622 2.3375e+05 2024-05-09 15:42:59,629 INFO [main.py:798]
{rank 0/128} MD step = 231500 step time: 00:00:00.392652 Performance: 24.440 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-09 15:46:09,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231500 46300 89.331 -7899.2 9790.7 -17690 -17690 0.00044764 0.00040002 0.00049527 2.3388e+05 2024-05-09 15:46:41,426 INFO [main.py:798]
{rank 0/128} MD step = 231600 step time: 00:00:00.313576 Performance: 24.417 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-09 15:49:38,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231600 46320 89.679 -7993.4 9829 -17822 -17822 0.00032383 0.00032383 0.00041907 2.3396e+05 2024-05-09 15:50:16,492 INFO [main.py:798]
{rank 0/128} MD step = 231700 step time: 00:00:00.291887 Performance: 24.396 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-09 15:52:10,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231700 46340 90.041 -8104.2 9868.6 -17973 -17973 0.00030478 0.00026668 0.00051431 2.3402e+05 2024-05-09 15:53:01,099 INFO [main.py:798]
{rank 0/128} MD step = 231800 step time: 00:00:00.295357 Performance: 24.382 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-09 15:55:29,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231800 46360 90.425 -7893.9 9910.7 -17805 -17805 0.00037145 0.00020954 0.00038097 2.3413e+05 2024-05-09 15:56:09,531 INFO [main.py:798]
{rank 0/128} MD step = 231900 step time: 00:00:00.292522 Performance: 24.364 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-09 15:59:54,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 88.266 -8335.9 9674 -18010 -18010 0.00029525 0.00026668 0.0003905 2.3425e+05 2024-05-09 16:00:30,164 INFO [main.py:798]
{rank 0/128} MD step = 232000 step time: 00:00:00.362417 Performance: 24.336 ns/day 0.986 hours/ns 1.408 steps/s 2024-05-09 16:03:30,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 91.788 -7852.2 10060 -17912 -17912 0.00020001 0.00025716 0.00036193 2.3437e+05 2024-05-09 16:04:03,976 INFO [main.py:798]
{rank 0/128} MD step = 232100 step time: 00:00:00.270899 Performance: 24.315 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-09 16:08:57,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232100 46420 90.104 -8004.2 9875.5 -17880 -17880 0.00038097 0.00020954 0.00059051 2.3446e+05 2024-05-09 16:09:36,263 INFO [main.py:798]
{rank 0/128} MD step = 232200 step time: 00:00:00.309434 Performance: 24.277 ns/day 0.989 hours/ns 1.405 steps/s 2024-05-09 16:13:40,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232200 46440 90.096 -8120.8 9874.6 -17995 -17995 0.00021906 9.5243e-05 0.00047384 2.3458e+05 2024-05-09 16:14:16,151 INFO [main.py:798]
{rank 0/128} MD step = 232300 step time: 00:00:00.310585 Performance: 24.246 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-09 16:17:45,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 90.825 -8044.2 9954.5 -17999 -17999 0.00040002 0.00040478 0.00047622 2.3467e+05 2024-05-09 16:18:18,768 INFO [main.py:798]
{rank 0/128} MD step = 232400 step time: 00:00:00.299036 Performance: 24.221 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-09 16:20:29,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232400 46480 90.383 -8112.3 9906.1 -18018 -18018 0.00029525 0.00038097 0.00038097 2.3476e+05 2024-05-09 16:21:03,456 INFO [main.py:798]
{rank 0/128} MD step = 232500 step time: 00:00:00.318016 Performance: 24.208 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-09 16:22:54,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232500 46500 89.579 -8134.2 9818 -17952 -17952 0.00024763 0.00026668 0.00038097 2.3488e+05 2024-05-09 16:23:27,542 INFO [main.py:798]
{rank 0/128} MD step = 232600 step time: 00:00:00.287113 Performance: 24.197 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-09 16:26:24,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232600 46520 91.052 -8044.9 9979.4 -18024 -18024 0.00020001 0.00033335 0.00036193 2.3497e+05 2024-05-09 16:26:56,500 INFO [main.py:798]
{rank 0/128} MD step = 232700 step time: 00:00:00.352004 Performance: 24.177 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-09 16:29:31,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232700 46540 90.188 -8004.9 9884.7 -17890 -17890 0.00030478 0.00020001 0.00049527 2.3514e+05 2024-05-09 16:30:01,666 INFO [main.py:798]
{rank 0/128} MD step = 232800 step time: 00:00:00.308131 Performance: 24.160 ns/day 0.993 hours/ns 1.398 steps/s 2024-05-09 16:34:10,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232800 46560 88.926 -8078.4 9746.3 -17825 -17825 0.00038097 0.00022858 0.00045717 2.3525e+05 2024-05-09 16:34:44,173 INFO [main.py:798]
{rank 0/128} MD step = 232900 step time: 00:00:00.282227 Performance: 24.130 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-09 16:37:53,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 89.911 -8017.9 9854.4 -17872 -17872 0.00024763 0.00030478 0.00034288 2.3536e+05 2024-05-09 16:38:27,314 INFO [main.py:798]
{rank 0/128} MD step = 233000 step time: 00:00:00.295390 Performance: 24.108 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-09 16:42:43,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233000 46600 89.606 -8004.6 9820.9 -17826 -17826 0.00025716 0.00041907 0.00045717 2.3548e+05 2024-05-09 16:43:19,044 INFO [main.py:798]
{rank 0/128} MD step = 233100 step time: 00:00:00.400207 Performance: 24.076 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-09 16:46:24,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233100 46620 91.784 -7696.6 10060 -17756 -17756 0.00040002 0.00046193 0.00038097 2.3558e+05 2024-05-09 16:47:12,633 INFO [main.py:798]
{rank 0/128} MD step = 233200 step time: 00:00:00.291585 Performance: 24.053 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-09 16:50:46,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233200 46640 89.273 -8019.1 9784.4 -17803 -17803 0.00026668 0.0003524 0.00038097 2.3569e+05 2024-05-09 16:51:21,433 INFO [main.py:798]
{rank 0/128} MD step = 233300 step time: 00:00:00.250078 Performance: 24.028 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-09 16:55:17,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233300 46660 92.045 -7782.6 10088 -17871 -17871 0.00030478 0.00038097 0.00034288 2.3578e+05 2024-05-09 16:55:50,042 INFO [main.py:798]
{rank 0/128} MD step = 233400 step time: 00:00:00.301416 Performance: 23.999 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-09 16:58:26,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233400 46680 88.806 -8218.4 9733.3 -17952 -17952 0.00026668 0.00033335 0.00026668 2.3586e+05 2024-05-09 17:00:48,325 INFO [main.py:798]
{rank 0/128} MD step = 233500 step time: 00:00:00.343107 Performance: 23.967 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-09 17:04:23,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 90.683 -7950.3 9938.9 -17889 -17889 0.00026668 7.6195e-05 0.00031907 2.36e+05 2024-05-09 17:04:57,394 INFO [main.py:798]
{rank 0/128} MD step = 233600 step time: 00:00:00.333206 Performance: 23.942 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-09 17:08:45,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233600 46720 89.744 -8030.4 9836 -17866 -17866 0.00022858 0.00011429 0.00043812 2.3606e+05 2024-05-09 17:09:22,219 INFO [main.py:798]
{rank 0/128} MD step = 233700 step time: 00:00:00.379613 Performance: 23.915 ns/day 1.004 hours/ns 1.384 steps/s 2024-05-09 17:13:10,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233700 46740 90.462 -7978.1 9914.7 -17893 -17893 0.00019049 0.00040002 0.00049527 2.3618e+05 2024-05-09 17:13:43,297 INFO [main.py:798]
{rank 0/128} MD step = 233800 step time: 00:00:00.276958 Performance: 23.888 ns/day 1.005 hours/ns 1.382 steps/s 2024-05-09 17:16:35,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 91.347 -7826.5 10012 -17838 -17838 0.00022858 0.00034288 0.00043812 2.3629e+05 2024-05-09 17:17:15,198 INFO [main.py:798]
{rank 0/128} MD step = 233900 step time: 00:00:00.303765 Performance: 23.868 ns/day 1.006 hours/ns 1.381 steps/s 2024-05-09 17:20:21,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233900 46780 90.366 -7896.9 9904.3 -17801 -17801 0.00030478 0.00015239 0.00032383 2.3639e+05 2024-05-09 17:20:53,125 INFO [main.py:798]
{rank 0/128} MD step = 234000 step time: 00:00:00.358152 Performance: 23.848 ns/day 1.006 hours/ns 1.380 steps/s 2024-05-09 17:23:59,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234000 46800 89.796 -8113.2 9841.8 -17955 -17955 0.00034288 0.0003524 0.00060956 2.3647e+05 2024-05-09 17:24:34,285 INFO [main.py:798]
{rank 0/128} MD step = 234100 step time: 00:00:00.347058 Performance: 23.827 ns/day 1.007 hours/ns 1.379 steps/s 2024-05-09 17:28:18,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234100 46820 89.167 -8057.4 9772.8 -17830 -17830 0.00021906 0.00036193 0.00034288 2.3662e+05 2024-05-09 17:28:51,247 INFO [main.py:798]
{rank 0/128} MD step = 234200 step time: 00:00:00.291960 Performance: 23.801 ns/day 1.008 hours/ns 1.377 steps/s 2024-05-09 17:32:01,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 90.55 -7875.6 9924.4 -17800 -17800 0.00034288 0.00038097 0.00041907 2.3669e+05 2024-05-09 17:32:31,821 INFO [main.py:798]
{rank 0/128} MD step = 234300 step time: 00:00:00.355438 Performance: 23.780 ns/day 1.009 hours/ns 1.376 steps/s 2024-05-09 17:35:42,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 90.535 -7924.4 9922.7 -17847 -17847 0.00030478 0.00025716 0.00038097 2.3678e+05 2024-05-09 17:36:32,407 INFO [main.py:798]
{rank 0/128} MD step = 234400 step time: 00:00:00.287711 Performance: 23.757 ns/day 1.010 hours/ns 1.375 steps/s 2024-05-09 17:39:47,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 91.398 -7836.6 10017 -17854 -17854 0.00011429 0.00034288 0.00024763 2.3688e+05 2024-05-09 17:40:20,253 INFO [main.py:798]
{rank 0/128} MD step = 234500 step time: 00:00:00.316537 Performance: 23.735 ns/day 1.011 hours/ns 1.374 steps/s 2024-05-09 17:42:30,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 90.155 -7877.1 9881.1 -17758 -17758 0.00017144 0.00045717 0.00041907 2.3701e+05 2024-05-09 17:43:12,575 INFO [main.py:798]
{rank 0/128} MD step = 234600 step time: 00:00:00.310789 Performance: 23.722 ns/day 1.012 hours/ns 1.373 steps/s 2024-05-09 17:48:14,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 89.529 -8028 9812.5 -17840 -17840 0.00024763 0.00026668 0.00043812 2.3713e+05 2024-05-09 17:48:48,943 INFO [main.py:798]
{rank 0/128} MD step = 234700 step time: 00:00:00.340693 Performance: 23.685 ns/day 1.013 hours/ns 1.371 steps/s 2024-05-09 17:51:52,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234700 46940 89.666 -8015.4 9827.5 -17843 -17843 0.00026668 0.00030478 0.00051431 2.3725e+05 2024-05-09 17:52:24,572 INFO [main.py:798]
{rank 0/128} MD step = 234800 step time: 00:00:00.305992 Performance: 23.665 ns/day 1.014 hours/ns 1.370 steps/s 2024-05-09 17:54:36,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234800 46960 90.17 -8001.7 9882.7 -17884 -17884 0.00029525 0.00013334 0.00043812 2.3738e+05 2024-05-09 17:55:15,034 INFO [main.py:798]
{rank 0/128} MD step = 234900 step time: 00:00:00.283340 Performance: 23.652 ns/day 1.015 hours/ns 1.369 steps/s 2024-05-09 17:58:38,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234900 46980 90.565 -7754.2 9926.1 -17680 -17680 0.00028573 0.00026668 0.00043812 2.3749e+05 2024-05-09 17:59:15,457 INFO [main.py:798]
{rank 0/128} MD step = 235000 step time: 00:00:00.346065 Performance: 23.629 ns/day 1.016 hours/ns 1.367 steps/s 2024-05-09 18:01:35,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 90.596 -7915 9929.4 -17844 -17844 0.00020001 0.00045717 0.00043812 2.3757e+05 2024-05-09 18:02:12,430 INFO [main.py:798]
{rank 0/128} MD step = 235100 step time: 00:00:00.341668 Performance: 23.615 ns/day 1.016 hours/ns 1.367 steps/s 2024-05-09 18:03:46,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235100 47020 91.712 -7736.7 10052 -17788 -17788 0.00027621 0.00024763 0.00040002 2.3769e+05 2024-05-09 18:05:08,062 INFO [main.py:798]
{rank 0/128} MD step = 235200 step time: 00:00:00.286016 Performance: 23.601 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-09 18:08:32,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235200 47040 89.393 -8076.5 9797.6 -17874 -17874 0.00024763 0.00032383 0.00034288 2.3776e+05 2024-05-09 18:09:03,371 INFO [main.py:798]
{rank 0/128} MD step = 235300 step time: 00:00:00.357073 Performance: 23.578 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-09 18:11:16,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235300 47060 90.44 -8020.8 9912.3 -17933 -17933 0.00022858 0.00041907 0.00034288 2.3788e+05 2024-05-09 18:12:39,964 INFO [main.py:798]
{rank 0/128} MD step = 235400 step time: 00:00:00.306739 Performance: 23.559 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-09 18:15:06,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235400 47080 89.41 -8244.8 9799.5 -18044 -18044 0.00024763 0.00038097 0.00030478 2.38e+05 2024-05-09 18:15:38,411 INFO [main.py:798]
{rank 0/128} MD step = 235500 step time: 00:00:00.325248 Performance: 23.545 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-09 18:19:00,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 90.272 -7877.2 9893.9 -17771 -17771 0.00026668 0.00036193 0.00045479 2.3808e+05 2024-05-09 18:19:32,528 INFO [main.py:798]
{rank 0/128} MD step = 235600 step time: 00:00:00.271349 Performance: 23.523 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-09 18:22:45,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235600 47120 89.044 -7986.1 9759.3 -17745 -17745 0.00015239 9.5243e-05 0.00040002 2.3819e+05 2024-05-09 18:23:22,607 INFO [main.py:798]
{rank 0/128} MD step = 235700 step time: 00:00:00.284767 Performance: 23.501 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-09 18:25:24,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235700 47140 89.223 -7826.7 9779 -17606 -17606 0.00028573 0.00022858 0.00020954 2.3828e+05 2024-05-09 18:25:57,921 INFO [main.py:798]
{rank 0/128} MD step = 235800 step time: 00:00:00.284649 Performance: 23.490 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-09 18:29:01,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235800 47160 89.883 -7904.9 9851.3 -17756 -17756 0.00026668 0.00045241 0.00032383 2.384e+05 2024-05-09 18:29:34,239 INFO [main.py:798]
{rank 0/128} MD step = 235900 step time: 00:00:00.366564 Performance: 23.471 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-09 18:31:08,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235900 47180 90.269 -7848.7 9893.6 -17742 -17742 0.00026668 0.00037145 0.00028573 2.3852e+05 2024-05-09 18:31:43,225 INFO [main.py:798]
{rank 0/128} MD step = 236000 step time: 00:00:00.328354 Performance: 23.464 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-09 18:33:55,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 89.919 -7718.4 9855.2 -17574 -17574 0.00022858 0.00030478 0.00040002 2.3861e+05 2024-05-09 18:34:23,787 INFO [main.py:798]
{rank 0/128} MD step = 236100 step time: 00:00:00.323097 Performance: 23.452 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-09 18:34:59,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236100 47220 91.109 -7562.2 9985.7 -17548 -17548 0.00024763 0.00041907 0.0003524 2.3869e+05 2024-05-09 18:35:30,008 INFO [main.py:798]
{rank 0/128} MD step = 236200 step time: 00:00:00.404615 Performance: 23.453 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-09 18:36:18,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236200 47240 90.054 -7811.9 9870.1 -17682 -17682 0.00030478 0.00027621 0.00048574 2.388e+05 2024-05-09 18:36:53,349 INFO [main.py:798]
{rank 0/128} MD step = 236300 step time: 00:00:00.273924 Performance: 23.452 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-09 18:37:44,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 89.972 -7815.3 9861.1 -17676 -17676 0.00034288 0.00044764 0.00038097 2.3889e+05 2024-05-09 18:38:14,798 INFO [main.py:798]
{rank 0/128} MD step = 236400 step time: 00:00:00.317549 Performance: 23.450 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-09 18:38:59,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 90.071 -7958.1 9871.9 -17830 -17830 0.00019049 0.00026192 0.00053336 2.3896e+05 2024-05-09 18:39:34,606 INFO [main.py:798]
{rank 0/128} MD step = 236500 step time: 00:00:00.328208 Performance: 23.450 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-09 18:41:25,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 89.934 -7996.5 9856.9 -17853 -17853 0.0003143 0.00030478 0.00051431 2.3904e+05 2024-05-09 18:42:00,692 INFO [main.py:798]
{rank 0/128} MD step = 236600 step time: 00:00:00.295583 Performance: 23.440 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-09 18:43:52,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236600 47320 89.491 -8129.4 9808.3 -17938 -17938 0.00010477 0.00022858 0.00041907 2.3913e+05 2024-05-09 18:44:23,685 INFO [main.py:798]
{rank 0/128} MD step = 236700 step time: 00:00:00.347952 Performance: 23.431 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-09 18:46:08,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 90.12 -7856.7 9877.2 -17734 -17734 0.00043812 0.00028573 0.00040955 2.3925e+05 2024-05-09 18:46:55,899 INFO [main.py:798]
{rank 0/128} MD step = 236800 step time: 00:00:00.386508 Performance: 23.420 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-09 18:48:08,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 90.516 -7560 9920.7 -17481 -17481 0.00038097 0.00019049 0.00049527 2.3936e+05 2024-05-09 18:48:43,086 INFO [main.py:798]
{rank 0/128} MD step = 236900 step time: 00:00:00.384608 Performance: 23.416 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-09 18:49:47,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236900 47380 89.595 -7790.8 9819.7 -17610 -17610 0.00014287 0.0003143 0.00043812 2.3946e+05 2024-05-09 18:50:19,874 INFO [main.py:798]
{rank 0/128} MD step = 237000 step time: 00:00:00.338540 Performance: 23.413 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-09 18:50:40,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237000 47400 89.629 -7750.3 9823.5 -17574 -17574 0.0003143 0.00048098 0.0003524 2.3959e+05 2024-05-09 18:51:13,077 INFO [main.py:798]
{rank 0/128} MD step = 237100 step time: 00:00:00.364138 Performance: 23.415 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-09 18:54:53,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237100 47420 89.406 -7897.6 9799 -17697 -17697 3.8097e-05 0.00026668 0.00044526 2.3968e+05 2024-05-09 18:55:25,237 INFO [main.py:798]
{rank 0/128} MD step = 237200 step time: 00:00:00.357528 Performance: 23.391 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-09 18:57:37,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237200 47440 90.902 -7772.7 9963 -17736 -17736 0.00024763 0.00028573 0.00038097 2.3977e+05 2024-05-09 18:58:14,866 INFO [main.py:798]
{rank 0/128} MD step = 237300 step time: 00:00:00.356143 Performance: 23.379 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-09 18:59:18,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237300 47460 89.479 -7856.8 9807 -17664 -17664 0.00034288 0.00030478 0.00037621 2.3986e+05 2024-05-09 18:59:56,641 INFO [main.py:798]
{rank 0/128} MD step = 237400 step time: 00:00:00.320971 Performance: 23.375 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-09 19:01:15,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237400 47480 89.437 -7980.8 9802.4 -17783 -17783 0.00022858 0.00019049 0.00026668 2.3998e+05 2024-05-09 19:01:53,800 INFO [main.py:798]
{rank 0/128} MD step = 237500 step time: 00:00:00.314678 Performance: 23.369 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-09 19:04:13,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237500 47500 91.386 -7650.1 10016 -17666 -17666 0.00022858 0.00026668 0.00030478 2.4009e+05 2024-05-09 19:04:47,796 INFO [main.py:798]
{rank 0/128} MD step = 237600 step time: 00:00:00.282993 Performance: 23.356 ns/day 1.028 hours/ns 1.352 steps/s 2024-05-09 19:06:02,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237600 47520 90.083 -7791 9873.2 -17664 -17664 6.667e-05 0.00022858 0.00026668 2.402e+05 2024-05-09 19:07:12,680 INFO [main.py:798]
{rank 0/128} MD step = 237700 step time: 00:00:00.341616 Performance: 23.347 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-09 19:09:44,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 89.74 -7956.6 9835.6 -17792 -17792 0.00036193 0.00022858 0.00041907 2.4027e+05 2024-05-09 19:10:38,833 INFO [main.py:798]
{rank 0/128} MD step = 237800 step time: 00:00:00.288952 Performance: 23.329 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-09 19:12:08,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237800 47560 90.032 -7746.4 9867.6 -17614 -17614 0.0003143 0.00031907 0.00053336 2.4037e+05 2024-05-09 19:12:41,965 INFO [main.py:798]
{rank 0/128} MD step = 237900 step time: 00:00:00.383150 Performance: 23.323 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-09 19:13:49,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237900 47580 91.275 -7638 10004 -17642 -17642 0.0003905 0.00053336 0.00032383 2.405e+05 2024-05-09 19:14:22,787 INFO [main.py:798]
{rank 0/128} MD step = 238000 step time: 00:00:00.347897 Performance: 23.319 ns/day 1.029 hours/ns 1.349 steps/s 2024-05-09 19:16:58,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 89.587 -7964.4 9818.9 -17783 -17783 0.00037145 0.00045717 0.00011429 2.4056e+05 2024-05-09 19:17:30,830 INFO [main.py:798]
{rank 0/128} MD step = 238100 step time: 00:00:00.341347 Performance: 23.304 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-09 19:18:41,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238100 47620 90.022 -7753.8 9866.6 -17620 -17620 0.00030478 0.00030478 0.00021906 2.407e+05 2024-05-09 19:19:13,653 INFO [main.py:798]
{rank 0/128} MD step = 238200 step time: 00:00:00.352953 Performance: 23.300 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-09 19:20:06,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238200 47640 88.509 -7900.8 9700.7 -17602 -17602 0.00012382 0.00041907 0.00049527 2.4081e+05 2024-05-09 19:20:38,910 INFO [main.py:798]
{rank 0/128} MD step = 238300 step time: 00:00:00.262992 Performance: 23.299 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-09 19:22:57,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238300 47660 89.09 -7826.8 9764.3 -17591 -17591 0.00045717 0.00043812 0.00047622 2.4094e+05 2024-05-09 19:23:27,767 INFO [main.py:798]
{rank 0/128} MD step = 238400 step time: 00:00:00.308965 Performance: 23.286 ns/day 1.031 hours/ns 1.348 steps/s 2024-05-09 19:25:44,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238400 47680 88.958 -7870.1 9749.9 -17620 -17620 0.00024763 0.00034288 0.00040002 2.4107e+05 2024-05-09 19:26:20,977 INFO [main.py:798]
{rank 0/128} MD step = 238500 step time: 00:00:00.318867 Performance: 23.273 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-09 19:26:54,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 90.22 -7782.3 9888.2 -17671 -17671 0.00038097 0.00044764 0.00051431 2.4119e+05 2024-05-09 19:27:27,819 INFO [main.py:798]
{rank 0/128} MD step = 238600 step time: 00:00:00.288622 Performance: 23.274 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-09 19:28:23,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 89.189 -7843.9 9775.2 -17619 -17619 0.00026668 0.00016191 0.00032383 2.4131e+05 2024-05-09 19:29:00,766 INFO [main.py:798]
{rank 0/128} MD step = 238700 step time: 00:00:00.354952 Performance: 23.272 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-09 19:30:09,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238700 47740 88.643 -8084.2 9715.4 -17800 -17800 0.0003524 0.00022858 0.00051431 2.4142e+05 2024-05-09 19:30:51,144 INFO [main.py:798]
{rank 0/128} MD step = 238800 step time: 00:00:00.382431 Performance: 23.267 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-09 19:32:13,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238800 47760 89.67 -7847 9828 -17675 -17675 0.00026668 0.00045241 0.00057146 2.4151e+05 2024-05-09 19:32:49,883 INFO [main.py:798]
{rank 0/128} MD step = 238900 step time: 00:00:00.438354 Performance: 23.261 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-09 19:33:50,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238900 47780 88.503 -7858.7 9700 -17559 -17559 0.00034288 0.00026668 0.00036193 2.4162e+05 2024-05-09 19:34:20,945 INFO [main.py:798]
{rank 0/128} MD step = 239000 step time: 00:00:00.327802 Performance: 23.259 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-09 19:35:57,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 89.755 -7849.5 9837.3 -17687 -17687 0.00019525 0.00022858 0.00036193 2.4172e+05 2024-05-09 19:36:26,527 INFO [main.py:798]
{rank 0/128} MD step = 239100 step time: 00:00:00.294775 Performance: 23.252 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-09 19:36:54,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239100 47820 88.687 -7896.4 9720.2 -17617 -17617 0.00043812 0.00026668 0.00048574 2.4183e+05 2024-05-09 19:37:32,735 INFO [main.py:798]
{rank 0/128} MD step = 239200 step time: 00:00:00.374353 Performance: 23.253 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-09 19:39:08,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239200 47840 87.988 -8012.2 9643.5 -17656 -17656 0.00026668 0.00017144 0.00030002 2.4191e+05 2024-05-09 19:39:43,113 INFO [main.py:798]
{rank 0/128} MD step = 239300 step time: 00:00:00.329161 Performance: 23.246 ns/day 1.032 hours/ns 1.345 steps/s 2024-05-09 19:42:19,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239300 47860 90.339 -7901.3 9901.3 -17803 -17803 0.00034288 0.00038097 0.00035716 2.4201e+05 2024-05-09 19:42:52,706 INFO [main.py:798]
{rank 0/128} MD step = 239400 step time: 00:00:00.312917 Performance: 23.231 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-09 19:44:39,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239400 47880 89.369 -7728.2 9794.9 -17523 -17523 0.00034288 0.00032383 0.00026668 2.4214e+05 2024-05-09 19:45:14,325 INFO [main.py:798]
{rank 0/128} MD step = 239500 step time: 00:00:00.298002 Performance: 23.222 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-09 19:47:53,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 91.735 -7682.5 10054 -17737 -17737 0.00033335 0.00020001 0.0003905 2.4222e+05 2024-05-09 19:48:32,421 INFO [main.py:798]
{rank 0/128} MD step = 239600 step time: 00:00:00.344256 Performance: 23.206 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-09 19:50:38,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239600 47920 87.702 -8174.9 9612.2 -17787 -17787 0.00048574 0.00045717 0.00040002 2.4236e+05 2024-05-09 19:51:15,924 INFO [main.py:798]
{rank 0/128} MD step = 239700 step time: 00:00:00.299025 Performance: 23.195 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-09 19:53:00,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239700 47940 89.267 -7784.6 9783.7 -17568 -17568 0.00036193 0.00017144 0.00033335 2.4248e+05 2024-05-09 19:53:34,512 INFO [main.py:798]
{rank 0/128} MD step = 239800 step time: 00:00:00.289398 Performance: 23.186 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-09 19:55:14,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239800 47960 89.935 -7859.2 9857 -17716 -17716 0.00041907 0.00041907 0.00049527 2.426e+05 2024-05-09 19:55:46,504 INFO [main.py:798]
{rank 0/128} MD step = 239900 step time: 00:00:00.405402 Performance: 23.179 ns/day 1.035 hours/ns 1.341 steps/s 2024-05-09 19:57:07,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239900 47980 89.455 -7858.3 9804.3 -17663 -17663 0.00025716 0.0003524 0.00051431 2.4271e+05 2024-05-09 19:57:40,518 INFO [main.py:798]
{rank 0/128} MD step = 240000 step time: 00:00:00.390496 Performance: 23.174 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-09 19:58:47,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240000 48000 90.051 -7685.4 9869.7 -17555 -17555 0.00025716 0.00045717 0.00030478 2.4283e+05 2024-05-09 19:59:36,124 INFO [main.py:798]
{rank 0/128} MD step = 240100 step time: 00:00:00.335439 Performance: 23.168 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-09 20:00:42,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 89.076 -7712.4 9762.9 -17475 -17475 0.00032383 0.00026668 0.00041907 2.4294e+05 2024-05-09 20:01:36,455 INFO [main.py:798]
{rank 0/128} MD step = 240200 step time: 00:00:00.406762 Performance: 23.162 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-09 20:02:32,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240200 48040 90.882 -7693.3 9960.8 -17654 -17654 0.0003143 0.00026668 0.00047622 2.4301e+05 2024-05-09 20:03:05,855 INFO [main.py:798]
{rank 0/128} MD step = 240300 step time: 00:00:00.301695 Performance: 23.160 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-09 20:05:10,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 89.967 -7847.2 9860.5 -17708 -17708 0.00040002 0.00030478 0.00030478 2.4311e+05 2024-05-09 20:06:30,950 INFO [main.py:798]
{rank 0/128} MD step = 240400 step time: 00:00:00.262298 Performance: 23.144 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-09 20:07:51,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240400 48080 90.802 -7676.7 9952 -17629 -17629 0.00041907 0.00026668 0.00055241 2.432e+05 2024-05-09 20:08:22,429 INFO [main.py:798]
{rank 0/128} MD step = 240500 step time: 00:00:00.333466 Performance: 23.139 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-09 20:10:34,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 89.501 -7910.8 9809.4 -17720 -17720 0.00040002 0.00032383 0.00049527 2.4328e+05 2024-05-09 20:11:08,767 INFO [main.py:798]
{rank 0/128} MD step = 240600 step time: 00:00:00.380057 Performance: 23.127 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-09 20:12:09,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240600 48120 89.724 -7914 9833.8 -17748 -17748 0.00015239 0.00026668 0.00040002 2.434e+05 2024-05-09 20:12:49,621 INFO [main.py:798]
{rank 0/128} MD step = 240700 step time: 00:00:00.363705 Performance: 23.124 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-09 20:14:36,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240700 48140 89.951 -7988.2 9858.8 -17847 -17847 0.00034288 0.00030478 0.00040002 2.4348e+05 2024-05-09 20:15:10,904 INFO [main.py:798]
{rank 0/128} MD step = 240800 step time: 00:00:00.374785 Performance: 23.115 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-09 20:16:07,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 89.996 -7758.6 9863.7 -17622 -17622 0.00045717 0.00037145 0.00027621 2.4359e+05 2024-05-09 20:17:07,746 INFO [main.py:798]
{rank 0/128} MD step = 240900 step time: 00:00:00.320608 Performance: 23.110 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-09 20:19:51,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240900 48180 91.285 -7794.4 10005 -17799 -17799 0.00030478 0.00024763 0.00040002 2.4366e+05 2024-05-09 20:20:23,337 INFO [main.py:798]
{rank 0/128} MD step = 241000 step time: 00:00:00.296579 Performance: 23.094 ns/day 1.039 hours/ns 1.336 steps/s 2024-05-09 20:22:14,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 89.086 -8030.8 9763.9 -17795 -17795 0.00046193 0.00038097 0.00040002 2.4379e+05 2024-05-09 20:22:51,302 INFO [main.py:798]
{rank 0/128} MD step = 241100 step time: 00:00:00.361850 Performance: 23.085 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-09 20:25:41,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241100 48220 89.541 -8091.5 9813.8 -17905 -17905 0.00017144 0.00038097 0.00047622 2.4387e+05 2024-05-09 20:26:15,444 INFO [main.py:798]
{rank 0/128} MD step = 241200 step time: 00:00:00.328045 Performance: 23.068 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-09 20:27:05,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 90.18 -7856.8 9883.9 -17741 -17741 0.00030478 0.00040955 0.00041907 2.4398e+05 2024-05-09 20:27:50,793 INFO [main.py:798]
{rank 0/128} MD step = 241300 step time: 00:00:00.342481 Performance: 23.066 ns/day 1.041 hours/ns 1.335 steps/s 2024-05-09 20:29:43,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241300 48260 90.999 -7617.1 9973.6 -17591 -17591 0.00045717 0.00036193 0.00041907 2.4409e+05 2024-05-09 20:30:19,886 INFO [main.py:798]
{rank 0/128} MD step = 241400 step time: 00:00:00.425283 Performance: 23.056 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-09 20:31:12,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241400 48280 90.931 -7703.5 9966.1 -17670 -17670 0.00019049 0.00040002 0.00047622 2.4418e+05 2024-05-09 20:31:44,127 INFO [main.py:798]
{rank 0/128} MD step = 241500 step time: 00:00:00.306249 Performance: 23.055 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-09 20:33:11,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 88.753 -7917.2 9727.5 -17645 -17645 0.00024763 0.00027621 0.00030478 2.443e+05 2024-05-09 20:33:49,805 INFO [main.py:798]
{rank 0/128} MD step = 241600 step time: 00:00:00.333485 Performance: 23.049 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-09 20:35:32,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241600 48320 89.503 -7950.6 9809.6 -17760 -17760 0.00019049 0.0003143 0.00053336 2.4441e+05 2024-05-09 20:36:09,644 INFO [main.py:798]
{rank 0/128} MD step = 241700 step time: 00:00:00.372023 Performance: 23.040 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-09 20:38:00,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241700 48340 89.285 -8027.2 9785.7 -17813 -17813 0.00030478 0.00053336 0.00043812 2.4451e+05 2024-05-09 20:38:36,233 INFO [main.py:798]
{rank 0/128} MD step = 241800 step time: 00:00:00.326333 Performance: 23.031 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-09 20:39:25,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241800 48360 90.961 -7846.1 9969.5 -17816 -17816 0.00026668 0.00022858 0.00021906 2.446e+05 2024-05-09 20:39:56,844 INFO [main.py:798]
{rank 0/128} MD step = 241900 step time: 00:00:00.323744 Performance: 23.031 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-09 20:41:29,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241900 48380 90.335 -7859.1 9900.8 -17760 -17760 0.00026668 0.00018096 0.00049527 2.4472e+05 2024-05-09 20:42:00,451 INFO [main.py:798]
{rank 0/128} MD step = 242000 step time: 00:00:00.320299 Performance: 23.025 ns/day 1.042 hours/ns 1.332 steps/s 2024-05-09 20:44:01,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 89.983 -7939 9862.2 -17801 -17801 0.00045717 0.00023811 0.00059051 2.448e+05 2024-05-09 20:44:33,831 INFO [main.py:798]
{rank 0/128} MD step = 242100 step time: 00:00:00.326419 Performance: 23.015 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-09 20:47:16,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242100 48420 89.937 -8002 9857.2 -17859 -17859 0.00019049 0.00036193 0.00038097 2.4493e+05 2024-05-09 20:47:47,339 INFO [main.py:798]
{rank 0/128} MD step = 242200 step time: 00:00:00.301832 Performance: 23.000 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-09 20:49:58,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242200 48440 88.866 -8026.7 9739.8 -17767 -17767 0.00018096 0.00026668 0.00030478 2.4503e+05 2024-05-09 20:50:31,713 INFO [main.py:798]
{rank 0/128} MD step = 242300 step time: 00:00:00.401788 Performance: 22.988 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-09 20:51:30,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242300 48460 90.072 -7959 9872 -17831 -17831 0.00032383 0.00020954 0.00040002 2.4508e+05 2024-05-09 20:52:03,209 INFO [main.py:798]
{rank 0/128} MD step = 242400 step time: 00:00:00.385851 Performance: 22.986 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-09 20:53:48,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242400 48480 89.622 -7922.9 9822.6 -17746 -17746 0.00037145 0.00033335 0.00041907 2.4519e+05 2024-05-09 20:54:21,442 INFO [main.py:798]
{rank 0/128} MD step = 242500 step time: 00:00:00.338569 Performance: 22.978 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-09 20:57:24,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 88.667 -8002.3 9718.1 -17720 -17720 0.00030478 0.00030478 0.00032383 2.4528e+05 2024-05-09 20:58:00,801 INFO [main.py:798]
{rank 0/128} MD step = 242600 step time: 00:00:00.345022 Performance: 22.960 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-09 20:59:29,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242600 48520 88.807 -8185 9733.3 -17918 -17918 0.00026668 0.00015239 0.00040002 2.4537e+05 2024-05-09 21:00:27,738 INFO [main.py:798]
{rank 0/128} MD step = 242700 step time: 00:00:00.294030 Performance: 22.951 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-09 21:01:49,356 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242700 48540 89.101 -8137.8 9765.6 -17903 -17903 -3.8097e-05 0.00032383 0.00049527 2.4549e+05 2024-05-09 21:02:27,480 INFO [main.py:798]
{rank 0/128} MD step = 242800 step time: 00:00:00.415482 Performance: 22.946 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-09 21:04:24,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242800 48560 89.226 -7924.6 9779.3 -17704 -17704 0.00024763 0.0003143 0.00045717 2.4557e+05 2024-05-09 21:04:59,538 INFO [main.py:798]
{rank 0/128} MD step = 242900 step time: 00:00:00.360137 Performance: 22.936 ns/day 1.046 hours/ns 1.327 steps/s 2024-05-09 21:06:07,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 89.147 -8078.7 9770.6 -17849 -17849 0.00024763 0.00028573 0.00055241 2.4568e+05 2024-05-09 21:06:40,701 INFO [main.py:798]
{rank 0/128} MD step = 243000 step time: 00:00:00.385063 Performance: 22.933 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-09 21:07:21,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243000 48600 91.014 -7713.4 9975.2 -17689 -17689 0.00028573 0.00043812 0.00046669 2.4582e+05 2024-05-09 21:07:58,537 INFO [main.py:798]
{rank 0/128} MD step = 243100 step time: 00:00:00.382127 Performance: 22.932 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-09 21:10:02,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 89.475 -7956.3 9806.6 -17763 -17763 0.00020954 2.8573e-05 0.00040002 2.4588e+05 2024-05-09 21:10:37,119 INFO [main.py:798]
{rank 0/128} MD step = 243200 step time: 00:00:00.295661 Performance: 22.922 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-09 21:14:11,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243200 48640 90.388 -7867.5 9906.6 -17774 -17774 0.00022858 0.00020001 0.00026668 2.4599e+05 2024-05-09 21:14:54,389 INFO [main.py:798]
{rank 0/128} MD step = 243300 step time: 00:00:00.291307 Performance: 22.899 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-09 21:16:49,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243300 48660 90.245 -8040.7 9891 -17932 -17932 0.00015239 0.00041907 0.00045717 2.4609e+05 2024-05-09 21:17:21,768 INFO [main.py:798]
{rank 0/128} MD step = 243400 step time: 00:00:00.329932 Performance: 22.890 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-09 21:18:43,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243400 48680 90.492 -7959 9918.1 -17877 -17877 5.2384e-05 0.00022858 0.00043812 2.4621e+05 2024-05-09 21:19:13,895 INFO [main.py:798]
{rank 0/128} MD step = 243500 step time: 00:00:00.386518 Performance: 22.886 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-09 21:20:30,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243500 48700 89.752 -8102.9 9837 -17940 -17940 0.00022858 0.00036193 0.00040002 2.4631e+05 2024-05-09 21:21:03,711 INFO [main.py:798]
{rank 0/128} MD step = 243600 step time: 00:00:00.364670 Performance: 22.882 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-09 21:22:51,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243600 48720 90.252 -7915.5 9891.7 -17807 -17807 0.00026668 0.00021906 0.00050241 2.4643e+05 2024-05-09 21:23:25,012 INFO [main.py:798]
{rank 0/128} MD step = 243700 step time: 00:00:00.371601 Performance: 22.873 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-09 21:24:43,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243700 48740 90.773 -7860.3 9948.9 -17809 -17809 0.00029049 0.00022858 0.00053336 2.4652e+05 2024-05-09 21:25:23,325 INFO [main.py:798]
{rank 0/128} MD step = 243800 step time: 00:00:00.307989 Performance: 22.868 ns/day 1.049 hours/ns 1.323 steps/s 2024-05-09 21:26:14,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243800 48760 90.771 -7783.6 9948.6 -17732 -17732 0.00022858 0.00028573 0.00041907 2.4665e+05 2024-05-09 21:26:46,898 INFO [main.py:798]
{rank 0/128} MD step = 243900 step time: 00:00:00.349740 Performance: 22.867 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-09 21:27:12,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243900 48780 90.174 -7853.8 9883.1 -17737 -17737 0.00015239 0.00032383 0.00046669 2.4674e+05 2024-05-09 21:27:46,834 INFO [main.py:798]
{rank 0/128} MD step = 244000 step time: 00:00:00.267811 Performance: 22.869 ns/day 1.049 hours/ns 1.323 steps/s 2024-05-09 21:28:45,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 89.826 -7947.7 9845 -17793 -17793 0.00032383 0.00037145 0.00034288 2.4687e+05 2024-05-09 21:29:23,170 INFO [main.py:798]
{rank 0/128} MD step = 244100 step time: 00:00:00.335333 Performance: 22.866 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-09 21:31:44,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244100 48820 90.325 -7874.6 9899.7 -17774 -17774 0.00032383 0.00020001 0.00032383 2.4698e+05 2024-05-09 21:32:15,814 INFO [main.py:798]
{rank 0/128} MD step = 244200 step time: 00:00:00.348455 Performance: 22.854 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-09 21:33:47,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244200 48840 89.077 -7887 9762.9 -17650 -17650 0.00026668 0.00024763 0.00045717 2.471e+05 2024-05-09 21:34:20,465 INFO [main.py:798]
{rank 0/128} MD step = 244300 step time: 00:00:00.353184 Performance: 22.848 ns/day 1.050 hours/ns 1.322 steps/s 2024-05-09 21:35:38,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244300 48860 89.661 -7987.7 9826.9 -17815 -17815 0.00014287 0.00025716 0.0003143 2.472e+05 2024-05-09 21:36:21,261 INFO [main.py:798]
{rank 0/128} MD step = 244400 step time: 00:00:00.316100 Performance: 22.843 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-09 21:37:16,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244400 48880 90.761 -7922.7 9947.5 -17870 -17870 0.00026668 0.00024763 0.00051431 2.4731e+05 2024-05-09 21:37:51,350 INFO [main.py:798]
{rank 0/128} MD step = 244500 step time: 00:00:00.336026 Performance: 22.841 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-09 21:38:24,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 90.778 -7828.7 9949.4 -17778 -17778 0.00033335 0.00038097 0.00051431 2.4741e+05 2024-05-09 21:39:07,023 INFO [main.py:798]
{rank 0/128} MD step = 244600 step time: 00:00:00.340401 Performance: 22.841 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-09 21:40:06,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244600 48920 90.139 -7876.3 9879.3 -17756 -17756 0.00022858 0.00036193 0.00036193 2.4753e+05 2024-05-09 21:40:42,121 INFO [main.py:798]
{rank 0/128} MD step = 244700 step time: 00:00:00.321011 Performance: 22.839 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-09 21:41:53,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244700 48940 90.512 -7912.1 9920.2 -17832 -17832 0.00017144 0.00029525 0.00045717 2.4765e+05 2024-05-09 21:42:28,997 INFO [main.py:798]
{rank 0/128} MD step = 244800 step time: 00:00:00.318139 Performance: 22.835 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-09 21:43:21,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244800 48960 91.709 -7874.5 10051 -17926 -17926 0.00036193 7.6195e-05 0.00034288 2.4774e+05 2024-05-09 21:44:08,673 INFO [main.py:798]
{rank 0/128} MD step = 244900 step time: 00:00:00.327674 Performance: 22.832 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-09 21:44:33,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244900 48980 90.953 -7848.9 9968.6 -17817 -17817 0.00026668 7.6195e-05 0.00043812 2.4788e+05 2024-05-09 21:45:04,289 INFO [main.py:798]
{rank 0/128} MD step = 245000 step time: 00:00:00.392476 Performance: 22.834 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-09 21:45:42,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245000 49000 88.585 -8066.1 9709.1 -17775 -17775 0.00037145 0.00026668 0.00053336 2.4799e+05 2024-05-09 21:46:17,452 INFO [main.py:798]
{rank 0/128} MD step = 245100 step time: 00:00:00.301442 Performance: 22.835 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-09 21:46:37,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245100 49020 90.881 -7765.3 9960.7 -17726 -17726 0.00026668 0.00034288 0.00045717 2.4807e+05 2024-05-09 21:47:15,259 INFO [main.py:798]
{rank 0/128} MD step = 245200 step time: 00:00:00.298260 Performance: 22.837 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-09 21:49:49,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245200 49040 89.849 -7918.9 9847.6 -17766 -17766 0.00043812 0.00015239 0.00045717 2.482e+05 2024-05-09 21:50:24,668 INFO [main.py:798]
{rank 0/128} MD step = 245300 step time: 00:00:00.337358 Performance: 22.823 ns/day 1.052 hours/ns 1.321 steps/s 2024-05-09 21:51:58,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245300 49060 89.181 -7887.6 9774.3 -17662 -17662 0.00045717 0.00028573 0.00040002 2.483e+05 2024-05-09 21:52:28,087 INFO [main.py:798]
{rank 0/128} MD step = 245400 step time: 00:00:00.280657 Performance: 22.817 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-09 21:55:00,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245400 49080 90.348 -7676 9902.2 -17578 -17578 0.00030002 0.00041907 0.00053336 2.484e+05 2024-05-09 21:55:34,361 INFO [main.py:798]
{rank 0/128} MD step = 245500 step time: 00:00:00.347020 Performance: 22.803 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-09 21:56:10,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 90.034 -7784.2 9867.8 -17652 -17652 0.00011429 0.00022858 0.00055241 2.4849e+05 2024-05-09 21:56:43,593 INFO [main.py:798]
{rank 0/128} MD step = 245600 step time: 00:00:00.390772 Performance: 22.804 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-09 21:58:05,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245600 49120 89.495 -7820.9 9808.8 -17630 -17630 0.00034288 0.00018096 0.00041907 2.4859e+05 2024-05-09 21:58:41,045 INFO [main.py:798]
{rank 0/128} MD step = 245700 step time: 00:00:00.372590 Performance: 22.799 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-09 21:59:52,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245700 49140 90.025 -8042.8 9866.8 -17910 -17910 0.00030478 0.00011429 0.00053336 2.4872e+05 2024-05-09 22:00:31,158 INFO [main.py:798]
{rank 0/128} MD step = 245800 step time: 00:00:00.307253 Performance: 22.795 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-09 22:02:43,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245800 49160 88.883 -7896.7 9741.6 -17638 -17638 0.00018096 0.00019049 0.00045717 2.4885e+05 2024-05-09 22:03:15,759 INFO [main.py:798]
{rank 0/128} MD step = 245900 step time: 00:00:00.329765 Performance: 22.784 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-09 22:04:44,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245900 49180 89.696 -7879.8 9830.8 -17711 -17711 0.00034288 0.00026668 0.00038097 2.4893e+05 2024-05-09 22:05:24,692 INFO [main.py:798]
{rank 0/128} MD step = 246000 step time: 00:00:00.358464 Performance: 22.778 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-09 22:06:32,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246000 49200 90.197 -7803 9885.7 -17689 -17689 0.00036193 0.00026668 0.00041907 2.4905e+05 2024-05-09 22:07:06,066 INFO [main.py:798]
{rank 0/128} MD step = 246100 step time: 00:00:00.342972 Performance: 22.774 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-09 22:08:00,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 89.634 -7797.3 9824 -17621 -17621 0.00043336 0.00022858 0.00034288 2.4918e+05 2024-05-09 22:08:33,352 INFO [main.py:798]
{rank 0/128} MD step = 246200 step time: 00:00:00.385222 Performance: 22.773 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-09 22:10:17,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246200 49240 89.467 -7975.8 9805.7 -17782 -17782 0.00026668 0.00032383 0.00046669 2.4925e+05 2024-05-09 22:10:52,987 INFO [main.py:798]
{rank 0/128} MD step = 246300 step time: 00:00:00.274744 Performance: 22.765 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-09 22:12:15,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 89.43 -7827.6 9801.6 -17629 -17629 0.00018096 0.00038097 0.00053336 2.4939e+05 2024-05-09 22:12:47,711 INFO [main.py:798]
{rank 0/128} MD step = 246400 step time: 00:00:00.264234 Performance: 22.761 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-09 22:13:43,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246400 49280 91.013 -7692.8 9975.1 -17668 -17668 0.00011429 0.00040002 0.00040002 2.495e+05 2024-05-09 22:14:39,299 INFO [main.py:798]
{rank 0/128} MD step = 246500 step time: 00:00:00.325362 Performance: 22.756 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-09 22:15:27,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 90.536 -7731.7 9922.8 -17655 -17655 0.00029525 0.00028097 0.00038097 2.496e+05 2024-05-09 22:16:06,247 INFO [main.py:798]
{rank 0/128} MD step = 246600 step time: 00:00:00.374362 Performance: 22.755 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-09 22:17:47,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246600 49320 89.726 -7893 9834 -17727 -17727 0.0003524 0.00038097 0.00038574 2.4971e+05 2024-05-09 22:18:19,496 INFO [main.py:798]
{rank 0/128} MD step = 246700 step time: 00:00:00.334872 Performance: 22.748 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-09 22:18:52,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246700 49340 89.704 -7890.3 9831.7 -17722 -17722 0.00026668 0.00027621 0.00043812 2.4981e+05 2024-05-09 22:19:29,148 INFO [main.py:798]
{rank 0/128} MD step = 246800 step time: 00:00:00.357757 Performance: 22.749 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-09 22:20:45,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 89.164 -7997.4 9772.5 -17770 -17770 0.00026668 0.00017144 0.00045717 2.4993e+05 2024-05-09 22:21:20,902 INFO [main.py:798]
{rank 0/128} MD step = 246900 step time: 00:00:00.305444 Performance: 22.744 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-09 22:23:08,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 88.727 -7828.8 9724.6 -17553 -17553 -5.7146e-05 0.00028573 0.00043574 2.5004e+05 2024-05-09 22:23:40,592 INFO [main.py:798]
{rank 0/128} MD step = 247000 step time: 00:00:00.327387 Performance: 22.737 ns/day 1.056 hours/ns 1.316 steps/s 2024-05-09 22:24:22,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 89.168 -7854.2 9772.9 -17627 -17627 0.00047622 0.00017144 0.00049527 2.5018e+05 2024-05-09 22:24:56,847 INFO [main.py:798]
{rank 0/128} MD step = 247100 step time: 00:00:00.387942 Performance: 22.737 ns/day 1.056 hours/ns 1.316 steps/s 2024-05-09 22:25:40,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247100 49420 89.697 -7716.5 9830.9 -17547 -17547 0.00021906 0.00034288 0.00032383 2.5032e+05 2024-05-09 22:26:23,499 INFO [main.py:798]
{rank 0/128} MD step = 247200 step time: 00:00:00.309944 Performance: 22.735 ns/day 1.056 hours/ns 1.316 steps/s 2024-05-09 22:27:35,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 90.632 -7749.1 9933.4 -17683 -17683 0.00013334 0.00026668 0.00038097 2.5043e+05 2024-05-09 22:28:10,857 INFO [main.py:798]
{rank 0/128} MD step = 247300 step time: 00:00:00.402648 Performance: 22.731 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-09 22:29:21,942 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247300 49460 90.185 -7961.4 9884.4 -17846 -17846 0.00041907 0.00026668 0.00022858 2.5055e+05 2024-05-09 22:30:21,501 INFO [main.py:798]
{rank 0/128} MD step = 247400 step time: 00:00:00.264128 Performance: 22.725 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-09 22:31:53,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247400 49480 89.766 -7887 9838.4 -17725 -17725 0.00030478 0.00028573 0.00038097 2.5067e+05 2024-05-09 22:32:27,322 INFO [main.py:798]
{rank 0/128} MD step = 247500 step time: 00:00:00.356397 Performance: 22.719 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-09 22:33:13,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247500 49500 90.538 -7877.9 9923.1 -17801 -17801 0.00026668 0.00022858 0.0003143 2.5076e+05 2024-05-09 22:33:48,787 INFO [main.py:798]
{rank 0/128} MD step = 247600 step time: 00:00:00.411933 Performance: 22.718 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-09 22:35:15,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247600 49520 89.873 -7890.2 9850.2 -17740 -17740 0.00032383 0.00028573 0.0003143 2.5089e+05 2024-05-09 22:35:49,398 INFO [main.py:798]
{rank 0/128} MD step = 247700 step time: 00:00:00.351000 Performance: 22.713 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-09 22:36:48,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 89.813 -7849.2 9843.6 -17693 -17693 0.00034288 0.00041907 0.00040002 2.5102e+05 2024-05-09 22:37:21,271 INFO [main.py:798]
{rank 0/128} MD step = 247800 step time: 00:00:00.348475 Performance: 22.711 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-09 22:38:34,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247800 49560 90.828 -7742.9 9954.8 -17698 -17698 0.00051431 0.00038097 0.00030478 2.5113e+05 2024-05-09 22:39:07,931 INFO [main.py:798]
{rank 0/128} MD step = 247900 step time: 00:00:00.356775 Performance: 22.707 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-09 22:40:15,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247900 49580 90.411 -7633.4 9909.1 -17542 -17542 0.00040002 0.00040002 0.00053336 2.5124e+05 2024-05-09 22:40:46,856 INFO [main.py:798]
{rank 0/128} MD step = 248000 step time: 00:00:00.366876 Performance: 22.705 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-09 22:41:57,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 91.062 -7612.7 9980.5 -17593 -17593 0.00036193 0.00026668 0.00045717 2.5135e+05 2024-05-09 22:42:27,974 INFO [main.py:798]
{rank 0/128} MD step = 248100 step time: 00:00:00.378538 Performance: 22.702 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-09 22:45:24,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248100 49620 89.472 -7644.9 9806.3 -17451 -17451 0.00030478 0.00026668 0.00040002 2.5149e+05 2024-05-09 22:45:57,785 INFO [main.py:798]
{rank 0/128} MD step = 248200 step time: 00:00:00.334184 Performance: 22.685 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-09 22:46:59,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 90.948 -7418.4 9968 -17386 -17386 0.00036193 0.00036669 0.00036193 2.5157e+05 2024-05-09 22:47:30,145 INFO [main.py:798]
{rank 0/128} MD step = 248300 step time: 00:00:00.297140 Performance: 22.684 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-09 22:48:52,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248300 49660 92.225 -7415.3 10108 -17523 -17523 0.00030478 0.00030478 0.00038097 2.5167e+05 2024-05-09 22:49:24,764 INFO [main.py:798]
{rank 0/128} MD step = 248400 step time: 00:00:00.347150 Performance: 22.679 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-09 22:50:50,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 90.709 -7585.5 9941.8 -17527 -17527 0.00041907 0.00030478 0.00034288 2.5176e+05 2024-05-09 22:51:48,846 INFO [main.py:798]
{rank 0/128} MD step = 248500 step time: 00:00:00.315165 Performance: 22.671 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-09 22:52:16,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 89.939 -7656.8 9857.4 -17514 -17514 0.00011429 0.0004286 0.00038097 2.5185e+05 2024-05-09 22:52:50,553 INFO [main.py:798]
{rank 0/128} MD step = 248600 step time: 00:00:00.343121 Performance: 22.673 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-09 22:53:13,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248600 49720 90.421 -7740.7 9910.2 -17651 -17651 0.00047622 0.00049527 0.00041907 2.5194e+05 2024-05-09 22:54:04,794 INFO [main.py:798]
{rank 0/128} MD step = 248700 step time: 00:00:00.377849 Performance: 22.673 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-09 22:54:59,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248700 49740 90.265 -7668.7 9893.1 -17562 -17562 0.00030478 0.00045717 0.00038097 2.5204e+05 2024-05-09 22:55:36,114 INFO [main.py:798]
{rank 0/128} MD step = 248800 step time: 00:00:00.322755 Performance: 22.671 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-09 22:56:50,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248800 49760 89.438 -7719.8 9802.5 -17522 -17522 0.00036193 0.00036193 0.00047622 2.5215e+05 2024-05-09 22:57:24,981 INFO [main.py:798]
{rank 0/128} MD step = 248900 step time: 00:00:00.316368 Performance: 22.667 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-09 22:58:38,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248900 49780 90.194 -7465.4 9885.4 -17351 -17351 0.00020954 0.00044288 0.00041907 2.5228e+05 2024-05-09 22:59:15,991 INFO [main.py:798]
{rank 0/128} MD step = 249000 step time: 00:00:00.331560 Performance: 22.663 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-09 23:00:00,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 88.954 -7822.6 9749.5 -17572 -17572 0.00045717 0.00030478 0.00049527 2.5237e+05 2024-05-09 23:00:35,447 INFO [main.py:798]
{rank 0/128} MD step = 249100 step time: 00:00:00.292699 Performance: 22.663 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-09 23:02:15,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249100 49820 89.858 -7745.4 9848.6 -17594 -17594 0.00038097 0.00030478 0.00043812 2.5246e+05 2024-05-09 23:02:50,061 INFO [main.py:798]
{rank 0/128} MD step = 249200 step time: 00:00:00.304707 Performance: 22.656 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-09 23:04:26,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249200 49840 89.438 -7763.6 9802.5 -17566 -17566 0.00030478 0.00049527 0.0007048 2.526e+05 2024-05-09 23:05:01,702 INFO [main.py:798]
{rank 0/128} MD step = 249300 step time: 00:00:00.340235 Performance: 22.649 ns/day 1.060 hours/ns 1.311 steps/s 2024-05-09 23:06:20,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 89.932 -7655.9 9856.7 -17513 -17513 0.00022858 0.0003143 0.0004286 2.527e+05 2024-05-09 23:06:51,081 INFO [main.py:798]
{rank 0/128} MD step = 249400 step time: 00:00:00.341665 Performance: 22.645 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-09 23:08:32,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249400 49880 89.276 -7762.8 9784.8 -17548 -17548 0.00045717 0.00038097 0.00045717 2.5279e+05 2024-05-09 23:09:13,514 INFO [main.py:798]
{rank 0/128} MD step = 249500 step time: 00:00:00.294656 Performance: 22.637 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-09 23:10:26,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 90.598 -7440.5 9929.6 -17370 -17370 0.00024763 0.00040002 0.00034288 2.5293e+05 2024-05-09 23:11:01,136 INFO [main.py:798]
{rank 0/128} MD step = 249600 step time: 00:00:00.345182 Performance: 22.633 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-09 23:11:39,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249600 49920 89.356 -7669.4 9793.5 -17463 -17463 0.00043812 0.00026668 0.00049527 2.5298e+05 2024-05-09 23:12:12,134 INFO [main.py:798]
{rank 0/128} MD step = 249700 step time: 00:00:00.291360 Performance: 22.634 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-09 23:12:59,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249700 49940 88.841 -7809.7 9737.1 -17547 -17547 0.00022858 0.00015239 0.0003905 2.5308e+05 2024-05-09 23:13:27,384 INFO [main.py:798]
{rank 0/128} MD step = 249800 step time: 00:00:00.261810 Performance: 22.634 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-09 23:16:40,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249800 49960 90.305 -7753.6 9897.6 -17651 -17651 0.00043812 0.00022858 0.00019049 2.532e+05 2024-05-09 23:17:12,593 INFO [main.py:798]
{rank 0/128} MD step = 249900 step time: 00:00:00.388688 Performance: 22.617 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-09 23:18:32,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249900 49980 90.365 -7724.8 9904.1 -17629 -17629 0.00028573 0.0003524 0.00045717 2.5331e+05 2024-05-09 23:19:07,634 INFO [main.py:798]
{rank 0/128} MD step = 250000 step time: 00:00:00.322056 Performance: 22.612 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-09 23:20:15,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 91.495 -7423.6 10028 -17452 -17452 0.00026668 0.00051431 0.00048574 2.5344e+05 2024-05-09 23:20:50,959 INFO [main.py:798]
{rank 0/128} MD step = 250100 step time: 00:00:00.282055 Performance: 22.609 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-09 23:23:04,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250100 50020 90.922 -7671.6 9965.1 -17637 -17637 0.00024763 0.00026668 0.00038097 2.535e+05 2024-05-09 23:23:40,073 INFO [main.py:798]
{rank 0/128} MD step = 250200 step time: 00:00:00.908787 Performance: 22.598 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-09 23:24:43,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 89.322 -7770.4 9789.8 -17560 -17560 0.00023811 0.0003143 0.00038097 2.5365e+05 2024-05-09 23:25:19,930 INFO [main.py:798]
{rank 0/128} MD step = 250300 step time: 00:00:00.345213 Performance: 22.595 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-09 23:26:39,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250300 50060 89.592 -7641.9 9819.4 -17461 -17461 0.00038097 0.0003905 0.00049527 2.5372e+05 2024-05-09 23:27:17,479 INFO [main.py:798]
{rank 0/128} MD step = 250400 step time: 00:00:00.328420 Performance: 22.590 ns/day 1.062 hours/ns 1.307 steps/s 2024-05-09 23:28:58,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250400 50080 91.571 -7392.2 10036 -17428 -17428 0.00026668 0.00045717 0.00049527 2.5383e+05 2024-05-09 23:29:30,112 INFO [main.py:798]
{rank 0/128} MD step = 250500 step time: 00:00:00.353744 Performance: 22.584 ns/day 1.063 hours/ns 1.307 steps/s 2024-05-09 23:31:00,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250500 50100 88.164 -7924.1 9662.9 -17587 -17587 0.00019049 0.00029525 0.0004905 2.539e+05 2024-05-09 23:31:35,870 INFO [main.py:798]
{rank 0/128} MD step = 250600 step time: 00:00:00.366954 Performance: 22.578 ns/day 1.063 hours/ns 1.307 steps/s 2024-05-09 23:32:53,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250600 50120 91.39 -7552.2 10016 -17569 -17569 0.00038097 0.00041907 0.00036193 2.5403e+05 2024-05-09 23:33:31,137 INFO [main.py:798]
{rank 0/128} MD step = 250700 step time: 00:00:00.354231 Performance: 22.573 ns/day 1.063 hours/ns 1.306 steps/s 2024-05-09 23:34:38,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 91.078 -7681.9 9982.2 -17664 -17664 0.00029525 0.00030478 0.00045717 2.5411e+05 2024-05-09 23:35:44,961 INFO [main.py:798]
{rank 0/128} MD step = 250800 step time: 00:00:00.409991 Performance: 22.567 ns/day 1.064 hours/ns 1.306 steps/s 2024-05-09 23:37:10,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250800 50160 90.168 -7712.8 9882.5 -17595 -17595 0.00027621 0.00022858 0.00048098 2.5421e+05 2024-05-09 23:37:43,662 INFO [main.py:798]
{rank 0/128} MD step = 250900 step time: 00:00:00.291954 Performance: 22.562 ns/day 1.064 hours/ns 1.306 steps/s 2024-05-09 23:38:35,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250900 50180 89.599 -7730.1 9820.1 -17550 -17550 0.00053336 0.00022858 0.00049527 2.5434e+05 2024-05-09 23:39:10,436 INFO [main.py:798]
{rank 0/128} MD step = 251000 step time: 00:00:00.399669 Performance: 22.560 ns/day 1.064 hours/ns 1.306 steps/s 2024-05-09 23:39:42,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 89.872 -7669.7 9850.1 -17520 -17520 0.00030002 0.00022858 0.00045717 2.5444e+05 2024-05-09 23:40:16,683 INFO [main.py:798]
{rank 0/128} MD step = 251100 step time: 00:00:00.287841 Performance: 22.562 ns/day 1.064 hours/ns 1.306 steps/s 2024-05-09 23:41:57,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251100 50220 89.343 -7874.1 9792.1 -17666 -17666 0.00041907 0.00026668 0.00030478 2.5454e+05 2024-05-09 23:42:27,889 INFO [main.py:798]
{rank 0/128} MD step = 251200 step time: 00:00:00.402123 Performance: 22.555 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-09 23:44:13,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251200 50240 89.926 -7621.1 9856 -17477 -17477 0.00030478 0.00032383 0.00048574 2.547e+05 2024-05-09 23:44:47,533 INFO [main.py:798]
{rank 0/128} MD step = 251300 step time: 00:00:00.349304 Performance: 22.548 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-09 23:45:29,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251300 50260 90.952 -7559.9 9968.4 -17528 -17528 0.00022858 0.00026668 0.00038097 2.5478e+05 2024-05-09 23:46:01,706 INFO [main.py:798]
{rank 0/128} MD step = 251400 step time: 00:00:00.336246 Performance: 22.548 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-09 23:48:20,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 90.405 -7650.7 9908.5 -17559 -17559 0.00028097 0.00032145 0.00045717 2.5486e+05 2024-05-09 23:48:54,854 INFO [main.py:798]
{rank 0/128} MD step = 251500 step time: 00:00:00.284446 Performance: 22.537 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-09 23:51:00,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 91.156 -7592.1 9990.8 -17583 -17583 0.00026668 0.00026668 0.00047622 2.5503e+05 2024-05-09 23:51:29,145 INFO [main.py:798]
{rank 0/128} MD step = 251600 step time: 00:00:00.266020 Performance: 22.528 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-09 23:53:57,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251600 50320 90.071 -7754 9871.9 -17626 -17626 0.00022858 0.00034288 0.00036669 2.5512e+05 2024-05-09 23:54:29,177 INFO [main.py:798]
{rank 0/128} MD step = 251700 step time: 00:00:00.295996 Performance: 22.516 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-09 23:56:27,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 90.801 -7714.6 9951.9 -17667 -17667 0.00028573 0.00043812 0.00032383 2.5519e+05 2024-05-09 23:57:03,929 INFO [main.py:798]
{rank 0/128} MD step = 251800 step time: 00:00:00.328713 Performance: 22.507 ns/day 1.066 hours/ns 1.302 steps/s 2024-05-09 23:59:42,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 90.375 -7645.6 9905.2 -17551 -17551 0.00028573 0.00028573 0.00033811 2.5526e+05 2024-05-10 00:00:22,520 INFO [main.py:798]
{rank 0/128} MD step = 251900 step time: 00:00:00.315031 Performance: 22.492 ns/day 1.067 hours/ns 1.302 steps/s 2024-05-10 00:02:55,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251900 50380 89.819 -7686.4 9844.2 -17531 -17531 0.00022858 0.00034288 0.00047622 2.5538e+05 2024-05-10 00:03:35,560 INFO [main.py:798]
{rank 0/128} MD step = 252000 step time: 00:00:00.330313 Performance: 22.479 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 00:04:58,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 90.309 -7655.9 9898 -17554 -17554 0.00026668 0.00024763 0.00043812 2.5548e+05 2024-05-10 00:05:31,225 INFO [main.py:798]
{rank 0/128} MD step = 252100 step time: 00:00:00.299013 Performance: 22.474 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 00:07:31,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252100 50420 89.612 -7832.4 9821.5 -17654 -17654 0.00040002 0.00024763 0.00051431 2.5555e+05 2024-05-10 00:08:05,693 INFO [main.py:798]
{rank 0/128} MD step = 252200 step time: 00:00:00.369638 Performance: 22.465 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 00:08:30,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252200 50440 90.784 -7588.7 9950 -17539 -17539 0.0003143 0.00036669 0.00041907 2.5567e+05 2024-05-10 00:09:15,279 INFO [main.py:798]
{rank 0/128} MD step = 252300 step time: 00:00:00.289568 Performance: 22.466 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 00:12:17,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252300 50460 89.618 -7616.4 9822.2 -17439 -17439 0.00026668 0.00027621 0.00051431 2.5578e+05 2024-05-10 00:12:54,558 INFO [main.py:798]
{rank 0/128} MD step = 252400 step time: 00:00:00.269857 Performance: 22.450 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 00:14:28,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 90.362 -7672 9903.8 -17576 -17576 0.00044764 0.00024763 0.00034288 2.5585e+05 2024-05-10 00:15:01,665 INFO [main.py:798]
{rank 0/128} MD step = 252500 step time: 00:00:00.375132 Performance: 22.444 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 00:15:43,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252500 50500 89.107 -7729.6 9766.2 -17496 -17496 0.00030478 0.00030478 0.00028573 2.5594e+05 2024-05-10 00:16:13,748 INFO [main.py:798]
{rank 0/128} MD step = 252600 step time: 00:00:00.255775 Performance: 22.445 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 00:18:16,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 91.167 -7477.9 9992 -17470 -17470 0.00020954 0.00022858 0.0003905 2.5609e+05 2024-05-10 00:18:50,855 INFO [main.py:798]
{rank 0/128} MD step = 252700 step time: 00:00:00.261581 Performance: 22.435 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 00:20:45,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252700 50540 91.117 -7674.2 9986.5 -17661 -17661 0.00022858 0.00015239 0.00032383 2.562e+05 2024-05-10 00:21:18,707 INFO [main.py:798]
{rank 0/128} MD step = 252800 step time: 00:00:00.381400 Performance: 22.427 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 00:22:07,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252800 50560 90.368 -7836.7 9904.5 -17741 -17741 0.00023811 0.00041907 0.00055241 2.5628e+05 2024-05-10 00:22:41,004 INFO [main.py:798]
{rank 0/128} MD step = 252900 step time: 00:00:00.333836 Performance: 22.427 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 00:23:29,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 90.145 -7783.9 9880 -17664 -17664 0.00033335 0.00036193 0.00033335 2.5642e+05 2024-05-10 00:24:04,035 INFO [main.py:798]
{rank 0/128} MD step = 253000 step time: 00:00:00.260826 Performance: 22.426 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 00:25:32,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 89.242 -7760.1 9781.1 -17541 -17541 0.00027621 0.00043812 0.00040955 2.5652e+05 2024-05-10 00:26:03,658 INFO [main.py:798]
{rank 0/128} MD step = 253100 step time: 00:00:00.313123 Performance: 22.421 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 00:27:37,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253100 50620 89.218 -7803.1 9778.4 -17582 -17582 0.00029525 0.00026668 0.00040002 2.5661e+05 2024-05-10 00:28:05,338 INFO [main.py:798]
{rank 0/128} MD step = 253200 step time: 00:00:00.360463 Performance: 22.416 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 00:29:06,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253200 50640 90.516 -7564.7 9920.6 -17485 -17485 0.00024763 7.6195e-05 0.00034288 2.5671e+05 2024-05-10 00:29:39,198 INFO [main.py:798]
{rank 0/128} MD step = 253300 step time: 00:00:00.267630 Performance: 22.414 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 00:31:24,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253300 50660 90.572 -7524.7 9926.8 -17452 -17452 0.00030478 0.00015239 0.00030478 2.5682e+05 2024-05-10 00:32:57,623 INFO [main.py:798]
{rank 0/128} MD step = 253400 step time: 00:00:00.297371 Performance: 22.400 ns/day 1.071 hours/ns 1.296 steps/s 2024-05-10 00:35:38,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253400 50680 89.66 -7779.9 9826.8 -17607 -17607 0.00037145 0.00038097 0.00047622 2.5692e+05 2024-05-10 00:36:15,344 INFO [main.py:798]
{rank 0/128} MD step = 253500 step time: 00:00:00.381935 Performance: 22.386 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 00:38:05,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253500 50700 89.913 -7705.8 9854.6 -17560 -17560 0.00041907 -7.6195e-05 0.00036193 2.5699e+05 2024-05-10 00:38:41,176 INFO [main.py:798]
{rank 0/128} MD step = 253600 step time: 00:00:00.288750 Performance: 22.378 ns/day 1.072 hours/ns 1.295 steps/s 2024-05-10 00:41:34,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253600 50720 88.89 -7693 9742.4 -17435 -17435 0.00041907 0.00024763 0.00034288 2.5715e+05 2024-05-10 00:42:09,777 INFO [main.py:798]
{rank 0/128} MD step = 253700 step time: 00:00:00.359769 Performance: 22.363 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 00:44:03,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253700 50740 89.755 -7679.8 9837.3 -17517 -17517 7.6195e-05 0.00026668 0.00036193 2.5724e+05 2024-05-10 00:44:40,906 INFO [main.py:798]
{rank 0/128} MD step = 253800 step time: 00:00:00.316558 Performance: 22.355 ns/day 1.074 hours/ns 1.294 steps/s 2024-05-10 00:46:00,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253800 50760 90.161 -7765.2 9881.7 -17647 -17647 0.00022858 0.00022858 0.00055241 2.5733e+05 2024-05-10 00:46:36,755 INFO [main.py:798]
{rank 0/128} MD step = 253900 step time: 00:00:00.345661 Performance: 22.351 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 00:46:54,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253900 50780 91.168 -7689.7 9992.1 -17682 -17682 0.00022858 0.00024287 0.00047622 2.5742e+05 2024-05-10 00:47:31,536 INFO [main.py:798]
{rank 0/128} MD step = 254000 step time: 00:00:00.385470 Performance: 22.353 ns/day 1.074 hours/ns 1.294 steps/s 2024-05-10 00:48:37,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 89.279 -8055.3 9785.1 -17840 -17840 8.5719e-05 0.00024763 0.00049527 2.5751e+05 2024-05-10 00:49:06,100 INFO [main.py:798]
{rank 0/128} MD step = 254100 step time: 00:00:00.325335 Performance: 22.351 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 00:50:33,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254100 50820 90.156 -7713.1 9881.2 -17594 -17594 0.00032383 0.00022858 0.00045717 2.5764e+05 2024-05-10 00:51:04,271 INFO [main.py:798]
{rank 0/128} MD step = 254200 step time: 00:00:00.362628 Performance: 22.347 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 00:51:59,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254200 50840 91.355 -7666.6 10013 -17679 -17679 0.00028573 -3.8097e-05 0.00060956 2.5773e+05 2024-05-10 00:52:29,600 INFO [main.py:798]
{rank 0/128} MD step = 254300 step time: 00:00:00.280782 Performance: 22.346 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 00:55:10,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254300 50860 88.911 -7774.7 9744.8 -17519 -17519 0.00019049 0.00028573 0.0003524 2.5785e+05 2024-05-10 00:55:46,985 INFO [main.py:798]
{rank 0/128} MD step = 254400 step time: 00:00:00.259790 Performance: 22.332 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 01:00:03,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254400 50880 90.432 -7716.5 9911.5 -17628 -17628 0.0003524 0.00024763 0.00057146 2.5793e+05 2024-05-10 01:00:39,392 INFO [main.py:798]
{rank 0/128} MD step = 254500 step time: 00:00:00.349686 Performance: 22.308 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 01:04:12,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254500 50900 90.669 -7686.8 9937.5 -17624 -17624 0.00024763 0.00015239 0.00040002 2.5805e+05 2024-05-10 01:05:19,309 INFO [main.py:798]
{rank 0/128} MD step = 254600 step time: 00:00:00.312486 Performance: 22.285 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 01:08:11,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254600 50920 89.362 -7829.7 9794.2 -17624 -17624 0.00024763 0.00038097 0.00049527 2.5817e+05 2024-05-10 01:08:42,405 INFO [main.py:798]
{rank 0/128} MD step = 254700 step time: 00:00:00.280677 Performance: 22.271 ns/day 1.078 hours/ns 1.289 steps/s 2024-05-10 01:12:30,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254700 50940 88.587 -8026.5 9709.2 -17736 -17736 0.00017144 0.00030478 0.0004286 2.5824e+05 2024-05-10 01:13:07,312 INFO [main.py:798]
{rank 0/128} MD step = 254800 step time: 00:00:00.301398 Performance: 22.250 ns/day 1.079 hours/ns 1.288 steps/s 2024-05-10 01:16:25,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254800 50960 89.465 -7720.4 9805.4 -17526 -17526 0.00034288 0.00038097 0.00040002 2.5837e+05 2024-05-10 01:17:15,971 INFO [main.py:798]
{rank 0/128} MD step = 254900 step time: 00:00:00.272177 Performance: 22.230 ns/day 1.080 hours/ns 1.286 steps/s 2024-05-10 01:20:56,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254900 50980 90.79 -7805.8 9950.7 -17757 -17757 0.00024763 0.00026668 0.00047622 2.5844e+05 2024-05-10 01:21:34,622 INFO [main.py:798]
{rank 0/128} MD step = 255000 step time: 00:00:00.272740 Performance: 22.210 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 01:24:16,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255000 51000 89.644 -7754.6 9825.1 -17580 -17580 0.00024763 0.00027621 0.0004286 2.5858e+05 2024-05-10 01:24:52,444 INFO [main.py:798]
{rank 0/128} MD step = 255100 step time: 00:00:00.300234 Performance: 22.197 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 01:28:17,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255100 51020 91.909 -7563.3 10073 -17637 -17637 0.00038097 0.00016191 0.00057146 2.5866e+05 2024-05-10 01:28:53,983 INFO [main.py:798]
{rank 0/128} MD step = 255200 step time: 00:00:00.429947 Performance: 22.178 ns/day 1.082 hours/ns 1.283 steps/s 2024-05-10 01:32:41,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255200 51040 90.776 -7610.1 9949.2 -17559 -17559 0.00030478 0.00023811 0.00033335 2.5877e+05 2024-05-10 01:33:40,574 INFO [main.py:798]
{rank 0/128} MD step = 255300 step time: 00:00:00.344347 Performance: 22.155 ns/day 1.083 hours/ns 1.282 steps/s 2024-05-10 01:36:11,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255300 51060 90.657 -7747.8 9936.1 -17684 -17684 0.00021906 0.00032383 0.00049527 2.5887e+05 2024-05-10 01:36:56,912 INFO [main.py:798]
{rank 0/128} MD step = 255400 step time: 00:00:00.303031 Performance: 22.142 ns/day 1.084 hours/ns 1.281 steps/s 2024-05-10 01:39:20,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255400 51080 90.333 -7659.5 9900.7 -17560 -17560 0.00030478 0.00040002 0.00038097 2.5894e+05 2024-05-10 01:40:01,513 INFO [main.py:798]
{rank 0/128} MD step = 255500 step time: 00:00:00.316116 Performance: 22.130 ns/day 1.084 hours/ns 1.281 steps/s 2024-05-10 01:41:39,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 90.362 -7810.2 9903.8 -17714 -17714 0.00036193 0.00043812 0.00041907 2.5902e+05 2024-05-10 01:42:29,149 INFO [main.py:798]
{rank 0/128} MD step = 255600 step time: 00:00:00.312275 Performance: 22.122 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 01:44:29,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 89.508 -7915.3 9810.2 -17726 -17726 0.00030478 0.00040002 0.00041907 2.5911e+05 2024-05-10 01:45:04,571 INFO [main.py:798]
{rank 0/128} MD step = 255700 step time: 00:00:00.302771 Performance: 22.114 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 01:47:33,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255700 51140 90.636 -7634.4 9933.9 -17568 -17568 0.00032383 0.0003143 0.0003524 2.5918e+05 2024-05-10 01:48:13,122 INFO [main.py:798]
{rank 0/128} MD step = 255800 step time: 00:00:00.325633 Performance: 22.102 ns/day 1.086 hours/ns 1.279 steps/s 2024-05-10 01:50:35,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255800 51160 91.054 -7661.9 9979.6 -17641 -17641 0.00011429 0.00038097 0.00034764 2.5927e+05 2024-05-10 01:51:15,276 INFO [main.py:798]
{rank 0/128} MD step = 255900 step time: 00:00:00.347966 Performance: 22.090 ns/day 1.086 hours/ns 1.278 steps/s 2024-05-10 01:51:59,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255900 51180 90.017 -7665.8 9866 -17532 -17532 0.00026668 0.00026668 0.00038097 2.5933e+05 2024-05-10 01:52:30,852 INFO [main.py:798]
{rank 0/128} MD step = 256000 step time: 00:00:00.348049 Performance: 22.091 ns/day 1.086 hours/ns 1.278 steps/s 2024-05-10 01:52:57,892 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 89.594 -7704.4 9819.6 -17524 -17524 0.00024763 0.00035716 0.00049527 2.5947e+05 2024-05-10 01:53:30,350 INFO [main.py:798]
{rank 0/128} MD step = 256100 step time: 00:00:00.320482 Performance: 22.093 ns/day 1.086 hours/ns 1.279 steps/s 2024-05-10 01:53:52,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256100 51220 90.385 -7793.3 9906.3 -17700 -17700 0.00030478 0.00041907 0.00041907 2.5955e+05 2024-05-10 01:54:30,653 INFO [main.py:798]
{rank 0/128} MD step = 256200 step time: 00:00:00.402456 Performance: 22.095 ns/day 1.086 hours/ns 1.279 steps/s 2024-05-10 01:54:49,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256200 51240 89.147 -8069.7 9770.7 -17840 -17840 0.00030478 0.00030478 0.00040002 2.5963e+05 2024-05-10 01:55:22,933 INFO [main.py:798]
{rank 0/128} MD step = 256300 step time: 00:00:00.352793 Performance: 22.097 ns/day 1.086 hours/ns 1.279 steps/s 2024-05-10 01:55:47,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 90.214 -7906.3 9887.6 -17794 -17794 0.00041907 0.00022858 0.00036193 2.5975e+05 2024-05-10 01:56:20,443 INFO [main.py:798]
{rank 0/128} MD step = 256400 step time: 00:00:00.326678 Performance: 22.100 ns/day 1.086 hours/ns 1.279 steps/s 2024-05-10 01:56:39,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256400 51280 89.864 -7969.1 9849.2 -17818 -17818 0.00021906 0.00041907 0.00054289 2.5985e+05 2024-05-10 01:57:14,838 INFO [main.py:798]
{rank 0/128} MD step = 256500 step time: 00:00:00.344450 Performance: 22.102 ns/day 1.086 hours/ns 1.279 steps/s 2024-05-10 01:57:33,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 91.041 -7894.4 9978.2 -17873 -17873 0.00019049 0.00024287 0.00049527 2.5994e+05 2024-05-10 01:58:10,195 INFO [main.py:798]
{rank 0/128} MD step = 256600 step time: 00:00:00.343647 Performance: 22.105 ns/day 1.086 hours/ns 1.279 steps/s 2024-05-10 01:58:32,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256600 51320 89.784 -7996.4 9840.4 -17837 -17837 0.00028573 0.00028573 0.0003143 2.6008e+05 2024-05-10 01:59:06,209 INFO [main.py:798]
{rank 0/128} MD step = 256700 step time: 00:00:00.355264 Performance: 22.107 ns/day 1.086 hours/ns 1.279 steps/s 2024-05-10 01:59:21,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256700 51340 90.765 -7878.1 9947.9 -17826 -17826 0.00030478 0.00038097 0.00038097 2.6015e+05 2024-05-10 01:59:57,427 INFO [main.py:798]
{rank 0/128} MD step = 256800 step time: 00:00:00.325985 Performance: 22.110 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 02:00:24,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256800 51360 90.785 -7722.2 9950.1 -17672 -17672 0.00028573 0.00030478 0.00049527 2.6028e+05 2024-05-10 02:00:59,133 INFO [main.py:798]
{rank 0/128} MD step = 256900 step time: 00:00:00.326108 Performance: 22.112 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 02:01:22,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 89.611 -7882.4 9821.5 -17704 -17704 0.00011429 0.00041907 0.00049527 2.6035e+05 2024-05-10 02:01:57,487 INFO [main.py:798]
{rank 0/128} MD step = 257000 step time: 00:00:00.348608 Performance: 22.114 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 02:02:24,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 90.422 -7858.2 9910.3 -17769 -17769 0.00041907 0.00011429 0.00036193 2.6044e+05 2024-05-10 02:03:03,600 INFO [main.py:798]
{rank 0/128} MD step = 257100 step time: 00:00:00.413761 Performance: 22.116 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 02:03:18,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257100 51420 90.871 -7700.7 9959.6 -17660 -17660 0.00044764 0.00041907 0.00022858 2.6053e+05 2024-05-10 02:03:54,113 INFO [main.py:798]
{rank 0/128} MD step = 257200 step time: 00:00:00.456810 Performance: 22.119 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 02:04:14,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257200 51440 91.042 -7703.7 9978.3 -17682 -17682 0.00029525 0.00030478 0.00049527 2.6065e+05 2024-05-10 02:04:50,494 INFO [main.py:798]
{rank 0/128} MD step = 257300 step time: 00:00:00.378675 Performance: 22.121 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 02:05:11,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257300 51460 90.322 -7717.6 9899.4 -17617 -17617 0.00020954 0.00050479 0.00035716 2.6072e+05 2024-05-10 02:05:45,198 INFO [main.py:798]
{rank 0/128} MD step = 257400 step time: 00:00:00.307487 Performance: 22.124 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 02:06:04,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257400 51480 90.315 -7857.1 9898.6 -17756 -17756 0.00034288 0.00036193 0.00041907 2.608e+05 2024-05-10 02:06:40,017 INFO [main.py:798]
{rank 0/128} MD step = 257500 step time: 00:00:00.310909 Performance: 22.126 ns/day 1.085 hours/ns 1.280 steps/s 2024-05-10 02:07:11,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257500 51500 88.823 -7964.6 9735.1 -17700 -17700 0.00026668 0.00017144 0.00034288 2.6093e+05 2024-05-10 02:07:45,471 INFO [main.py:798]
{rank 0/128} MD step = 257600 step time: 00:00:00.335725 Performance: 22.128 ns/day 1.085 hours/ns 1.281 steps/s 2024-05-10 02:08:09,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257600 51520 88.413 -8015.2 9690.1 -17705 -17705 0.00046669 0.00025716 0.00041907 2.6104e+05 2024-05-10 02:08:45,611 INFO [main.py:798]
{rank 0/128} MD step = 257700 step time: 00:00:00.324038 Performance: 22.129 ns/day 1.085 hours/ns 1.281 steps/s 2024-05-10 02:09:06,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257700 51540 90.465 -7810 9915.1 -17725 -17725 0.00028573 0.00015239 0.00041907 2.6113e+05 2024-05-10 02:09:43,359 INFO [main.py:798]
{rank 0/128} MD step = 257800 step time: 00:00:00.444182 Performance: 22.132 ns/day 1.084 hours/ns 1.281 steps/s 2024-05-10 02:10:01,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257800 51560 89.473 -7882.7 9806.3 -17689 -17689 0.00027144 0.00026668 0.00047622 2.6124e+05 2024-05-10 02:10:38,313 INFO [main.py:798]
{rank 0/128} MD step = 257900 step time: 00:00:00.322927 Performance: 22.134 ns/day 1.084 hours/ns 1.281 steps/s 2024-05-10 02:11:10,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257900 51580 88.992 -7791 9753.7 -17545 -17545 0.00032383 0.00028573 0.00046669 2.6138e+05 2024-05-10 02:11:46,099 INFO [main.py:798]
{rank 0/128} MD step = 258000 step time: 00:00:00.295026 Performance: 22.135 ns/day 1.084 hours/ns 1.281 steps/s 2024-05-10 02:12:01,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258000 51600 91.248 -7491.9 10001 -17493 -17493 0.00028573 0.00036193 0.00040002 2.6147e+05 2024-05-10 02:12:38,745 INFO [main.py:798]
{rank 0/128} MD step = 258100 step time: 00:00:00.325297 Performance: 22.138 ns/day 1.084 hours/ns 1.281 steps/s 2024-05-10 02:13:03,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 90.279 -7625 9894.6 -17520 -17520 0.00024763 0.00020954 0.00034288 2.6154e+05 2024-05-10 02:13:37,481 INFO [main.py:798]
{rank 0/128} MD step = 258200 step time: 00:00:00.291146 Performance: 22.140 ns/day 1.084 hours/ns 1.281 steps/s 2024-05-10 02:14:01,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258200 51640 90.277 -7686.8 9894.4 -17581 -17581 0.00026668 0.00015239 0.00041907 2.6166e+05 2024-05-10 02:14:35,312 INFO [main.py:798]
{rank 0/128} MD step = 258300 step time: 00:00:00.400944 Performance: 22.143 ns/day 1.084 hours/ns 1.281 steps/s 2024-05-10 02:14:59,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258300 51660 88.085 -7874.5 9654.2 -17529 -17529 0.00022858 0.00022858 0.00036193 2.6176e+05 2024-05-10 02:15:30,736 INFO [main.py:798]
{rank 0/128} MD step = 258400 step time: 00:00:00.343825 Performance: 22.145 ns/day 1.084 hours/ns 1.282 steps/s 2024-05-10 02:16:17,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258400 51680 90.617 -7652.9 9931.7 -17585 -17585 0.00022858 0.00034288 0.00045717 2.619e+05 2024-05-10 02:16:52,176 INFO [main.py:798]
{rank 0/128} MD step = 258500 step time: 00:00:00.334477 Performance: 22.145 ns/day 1.084 hours/ns 1.282 steps/s 2024-05-10 02:17:24,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258500 51700 89.504 -7812.2 9809.8 -17622 -17622 0.00030478 9.5243e-05 0.00038097 2.6198e+05 2024-05-10 02:17:58,437 INFO [main.py:798]
{rank 0/128} MD step = 258600 step time: 00:00:00.308802 Performance: 22.146 ns/day 1.084 hours/ns 1.282 steps/s 2024-05-10 02:18:17,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258600 51720 90.1 -7842 9875 -17717 -17717 0.00047622 0.00030478 0.00024763 2.6209e+05 2024-05-10 02:18:48,813 INFO [main.py:798]
{rank 0/128} MD step = 258700 step time: 00:00:00.309341 Performance: 22.149 ns/day 1.084 hours/ns 1.282 steps/s 2024-05-10 02:19:12,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258700 51740 89.509 -7729.8 9810.2 -17540 -17540 0.00037145 0.0004286 0.00041907 2.6221e+05 2024-05-10 02:19:45,918 INFO [main.py:798]
{rank 0/128} MD step = 258800 step time: 00:00:00.313936 Performance: 22.151 ns/day 1.083 hours/ns 1.282 steps/s 2024-05-10 02:20:07,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258800 51760 91.315 -7582.1 10008 -17590 -17590 0.00046669 0.00023811 0.00047622 2.6229e+05 2024-05-10 02:20:42,539 INFO [main.py:798]
{rank 0/128} MD step = 258900 step time: 00:00:00.315606 Performance: 22.154 ns/day 1.083 hours/ns 1.282 steps/s 2024-05-10 02:21:09,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258900 51780 90.54 -7632.2 9923.3 -17555 -17555 0.00047622 0.00034288 0.00038097 2.6241e+05 2024-05-10 02:21:44,935 INFO [main.py:798]
{rank 0/128} MD step = 259000 step time: 00:00:00.310204 Performance: 22.155 ns/day 1.083 hours/ns 1.282 steps/s 2024-05-10 02:22:03,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259000 51800 89.621 -7830.4 9822.6 -17653 -17653 0.00019049 0.00019049 0.00041907 2.6251e+05 2024-05-10 02:22:37,858 INFO [main.py:798]
{rank 0/128} MD step = 259100 step time: 00:00:00.335392 Performance: 22.158 ns/day 1.083 hours/ns 1.282 steps/s 2024-05-10 02:22:56,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259100 51820 90.839 -7606.1 9956.1 -17562 -17562 0.00034288 0.0004286 0.00034288 2.6264e+05 2024-05-10 02:23:30,050 INFO [main.py:798]
{rank 0/128} MD step = 259200 step time: 00:00:00.314603 Performance: 22.161 ns/day 1.083 hours/ns 1.282 steps/s 2024-05-10 02:23:48,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259200 51840 89.093 -7851.5 9764.7 -17616 -17616 0.00050479 0.00037145 0.00058099 2.6268e+05 2024-05-10 02:24:24,808 INFO [main.py:798]
{rank 0/128} MD step = 259300 step time: 00:00:00.310231 Performance: 22.163 ns/day 1.083 hours/ns 1.283 steps/s 2024-05-10 02:24:41,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259300 51860 89.665 -7757.1 9827.4 -17584 -17584 0.00053336 0.00036193 0.0004286 2.6281e+05 2024-05-10 02:25:16,317 INFO [main.py:798]
{rank 0/128} MD step = 259400 step time: 00:00:00.337668 Performance: 22.166 ns/day 1.083 hours/ns 1.283 steps/s 2024-05-10 02:25:37,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259400 51880 89.618 -7721.3 9822.2 -17544 -17544 0.00034288 0.00022858 0.00032383 2.6293e+05 2024-05-10 02:26:11,186 INFO [main.py:798]
{rank 0/128} MD step = 259500 step time: 00:00:00.400632 Performance: 22.169 ns/day 1.083 hours/ns 1.283 steps/s 2024-05-10 02:26:24,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259500 51900 88.638 -7864.7 9714.8 -17579 -17579 0.00024763 0.00015239 0.00023811 2.63e+05 2024-05-10 02:26:59,049 INFO [main.py:798]
{rank 0/128} MD step = 259600 step time: 00:00:00.338314 Performance: 22.172 ns/day 1.082 hours/ns 1.283 steps/s 2024-05-10 02:27:12,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 89.599 -7734.6 9820.2 -17555 -17555 0.00032383 0.00023811 0.00055241 2.6308e+05 2024-05-10 02:27:46,952 INFO [main.py:798]
{rank 0/128} MD step = 259700 step time: 00:00:00.388654 Performance: 22.175 ns/day 1.082 hours/ns 1.283 steps/s 2024-05-10 02:28:03,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259700 51940 90.586 -7687.6 9928.3 -17616 -17616 0.00011429 0.00019049 0.00045717 2.6318e+05 2024-05-10 02:28:36,896 INFO [main.py:798]
{rank 0/128} MD step = 259800 step time: 00:00:00.306086 Performance: 22.179 ns/day 1.082 hours/ns 1.283 steps/s 2024-05-10 02:28:56,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 89.716 -7797.6 9833 -17631 -17631 0.00026668 0.00038097 0.00049527 2.6332e+05 2024-05-10 02:29:31,165 INFO [main.py:798]
{rank 0/128} MD step = 259900 step time: 00:00:00.342654 Performance: 22.181 ns/day 1.082 hours/ns 1.284 steps/s 2024-05-10 02:29:55,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259900 51980 89.061 -7735.9 9761.2 -17497 -17497 0.00029525 0.00026668 0.00041907 2.634e+05 2024-05-10 02:30:30,231 INFO [main.py:798]
{rank 0/128} MD step = 260000 step time: 00:00:00.343391 Performance: 22.183 ns/day 1.082 hours/ns 1.284 steps/s 2024-05-10 02:31:14,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 89.6 -7753.9 9820.3 -17574 -17574 0.00024763 0.00038097 0.00045717 2.6352e+05 2024-05-10 02:31:47,647 INFO [main.py:798]
{rank 0/128} MD step = 260100 step time: 00:00:00.323986 Performance: 22.183 ns/day 1.082 hours/ns 1.284 steps/s 2024-05-10 02:32:14,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260100 52020 88.709 -7827.4 9722.6 -17550 -17550 0.00015239 0.00028573 0.00040955 2.6361e+05 2024-05-10 02:32:47,842 INFO [main.py:798]
{rank 0/128} MD step = 260200 step time: 00:00:00.355196 Performance: 22.185 ns/day 1.082 hours/ns 1.284 steps/s 2024-05-10 02:33:08,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260200 52040 89.779 -7796 9839.9 -17636 -17636 0.00033573 0.00026668 0.00038097 2.6373e+05 2024-05-10 02:33:40,177 INFO [main.py:798]
{rank 0/128} MD step = 260300 step time: 00:00:00.283122 Performance: 22.188 ns/day 1.082 hours/ns 1.284 steps/s 2024-05-10 02:33:50,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 90.137 -7573.7 9879.1 -17453 -17453 0.00032383 0.00041907 0.00034288 2.6381e+05 2024-05-10 02:34:32,634 INFO [main.py:798]
{rank 0/128} MD step = 260400 step time: 00:00:00.310922 Performance: 22.191 ns/day 1.082 hours/ns 1.284 steps/s 2024-05-10 02:34:56,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260400 52080 88.593 -7866 9709.9 -17576 -17576 0.00026668 0.00022858 0.00044764 2.6391e+05 2024-05-10 02:35:30,286 INFO [main.py:798]
{rank 0/128} MD step = 260500 step time: 00:00:00.350763 Performance: 22.193 ns/day 1.081 hours/ns 1.284 steps/s 2024-05-10 02:35:47,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260500 52100 90.45 -7718.5 9913.5 -17632 -17632 0.00049527 0.00016191 0.00051431 2.6401e+05 2024-05-10 02:36:23,731 INFO [main.py:798]
{rank 0/128} MD step = 260600 step time: 00:00:00.351546 Performance: 22.196 ns/day 1.081 hours/ns 1.284 steps/s 2024-05-10 02:36:39,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260600 52120 89.774 -7740.6 9839.4 -17580 -17580 0.00032383 0.00051431 0.0003905 2.6413e+05 2024-05-10 02:37:12,333 INFO [main.py:798]
{rank 0/128} MD step = 260700 step time: 00:00:00.304545 Performance: 22.199 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 02:37:27,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 88.253 -7758.7 9672.6 -17431 -17431 0.00017144 0.00038097 0.0003143 2.6423e+05 2024-05-10 02:38:01,930 INFO [main.py:798]
{rank 0/128} MD step = 260800 step time: 00:00:00.308638 Performance: 22.202 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 02:38:41,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260800 52160 88.167 -7971.6 9663.2 -17635 -17635 0.00015239 0.00055241 0.00047622 2.6433e+05 2024-05-10 02:39:16,537 INFO [main.py:798]
{rank 0/128} MD step = 260900 step time: 00:00:00.399250 Performance: 22.202 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 02:39:39,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260900 52180 89.105 -7785.6 9766 -17552 -17552 0.00027621 0.00040002 0.0003905 2.6444e+05 2024-05-10 02:40:15,246 INFO [main.py:798]
{rank 0/128} MD step = 261000 step time: 00:00:00.369366 Performance: 22.204 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 02:40:33,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261000 52200 90.256 -7700.1 9892.1 -17592 -17592 0.00029525 0.00015239 0.00043812 2.6449e+05 2024-05-10 02:41:10,581 INFO [main.py:798]
{rank 0/128} MD step = 261100 step time: 00:00:00.365272 Performance: 22.207 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 02:41:28,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261100 52220 91.41 -7344 10019 -17363 -17363 0.00030478 0.00025716 0.00049527 2.6463e+05 2024-05-10 02:42:06,492 INFO [main.py:798]
{rank 0/128} MD step = 261200 step time: 00:00:00.434679 Performance: 22.209 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 02:42:24,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261200 52240 91.109 -7380.1 9985.6 -17366 -17366 0.00024763 0.00033335 0.00053336 2.6476e+05 2024-05-10 02:43:00,767 INFO [main.py:798]
{rank 0/128} MD step = 261300 step time: 00:00:00.355295 Performance: 22.212 ns/day 1.081 hours/ns 1.285 steps/s 2024-05-10 02:43:19,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261300 52260 88.951 -7565.9 9749.1 -17315 -17315 0.00018096 0.0003143 0.00053336 2.6486e+05 2024-05-10 02:43:55,475 INFO [main.py:798]
{rank 0/128} MD step = 261400 step time: 00:00:00.301670 Performance: 22.214 ns/day 1.080 hours/ns 1.286 steps/s 2024-05-10 02:44:13,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261400 52280 89.324 -7541.8 9790 -17332 -17332 0.00020954 0.00036193 0.00041907 2.6494e+05 2024-05-10 02:44:48,244 INFO [main.py:798]
{rank 0/128} MD step = 261500 step time: 00:00:00.311681 Performance: 22.217 ns/day 1.080 hours/ns 1.286 steps/s 2024-05-10 02:45:08,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 90.387 -7491.8 9906.6 -17398 -17398 0.00030478 0.00038097 0.00036193 2.6505e+05 2024-05-10 02:45:43,977 INFO [main.py:798]
{rank 0/128} MD step = 261600 step time: 00:00:00.327034 Performance: 22.219 ns/day 1.080 hours/ns 1.286 steps/s 2024-05-10 02:46:01,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261600 52320 89.982 -7554.5 9862.1 -17417 -17417 0.00019049 0.00038097 0.00033335 2.6516e+05 2024-05-10 02:46:36,971 INFO [main.py:798]
{rank 0/128} MD step = 261700 step time: 00:00:00.326733 Performance: 22.222 ns/day 1.080 hours/ns 1.286 steps/s 2024-05-10 02:47:09,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261700 52340 90.209 -7706.1 9887 -17593 -17593 0.00026668 0.00029525 0.00030478 2.6527e+05 2024-05-10 02:47:43,170 INFO [main.py:798]
{rank 0/128} MD step = 261800 step time: 00:00:00.385405 Performance: 22.223 ns/day 1.080 hours/ns 1.286 steps/s 2024-05-10 02:48:04,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261800 52360 88.686 -7737.3 9720.1 -17457 -17457 0.00011429 0.00015239 0.00048574 2.6539e+05 2024-05-10 02:48:35,568 INFO [main.py:798]
{rank 0/128} MD step = 261900 step time: 00:00:00.333414 Performance: 22.226 ns/day 1.080 hours/ns 1.286 steps/s 2024-05-10 02:48:44,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261900 52380 88.57 -7711.7 9707.4 -17419 -17419 1.9049e-05 0.00038097 0.00043812 2.6549e+05 2024-05-10 02:49:25,510 INFO [main.py:798]
{rank 0/128} MD step = 262000 step time: 00:00:00.418221 Performance: 22.229 ns/day 1.080 hours/ns 1.286 steps/s 2024-05-10 02:49:40,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 90.782 -7503.5 9949.8 -17453 -17453 0.00029525 0.00034288 0.00033335 2.6559e+05 2024-05-10 02:50:18,626 INFO [main.py:798]
{rank 0/128} MD step = 262100 step time: 00:00:00.380381 Performance: 22.232 ns/day 1.080 hours/ns 1.287 steps/s 2024-05-10 02:50:32,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262100 52420 90.327 -7656.7 9899.9 -17557 -17557 0.00037621 0.00040955 0.00022858 2.657e+05 2024-05-10 02:51:04,757 INFO [main.py:798]
{rank 0/128} MD step = 262200 step time: 00:00:00.404051 Performance: 22.235 ns/day 1.079 hours/ns 1.287 steps/s 2024-05-10 02:51:21,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 91.048 -7521.6 9979 -17501 -17501 0.00026668 0.00048574 0.00045717 2.6578e+05 2024-05-10 02:51:53,823 INFO [main.py:798]
{rank 0/128} MD step = 262300 step time: 00:00:00.375885 Performance: 22.238 ns/day 1.079 hours/ns 1.287 steps/s 2024-05-10 02:52:16,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262300 52460 88.471 -7614.1 9696.5 -17311 -17311 0.00038097 0.00041907 0.00037621 2.6591e+05 2024-05-10 02:52:49,185 INFO [main.py:798]
{rank 0/128} MD step = 262400 step time: 00:00:00.333880 Performance: 22.241 ns/day 1.079 hours/ns 1.287 steps/s 2024-05-10 02:53:08,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 91.411 -7426 10019 -17445 -17445 0.00030478 0.00022858 0.00050479 2.6598e+05 2024-05-10 02:53:37,102 INFO [main.py:798]
{rank 0/128} MD step = 262500 step time: 00:00:00.270775 Performance: 22.244 ns/day 1.079 hours/ns 1.287 steps/s 2024-05-10 02:54:12,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 89.741 -7635.5 9835.7 -17471 -17471 0.00029525 0.00034288 0.00049527 2.6604e+05 2024-05-10 02:54:47,370 INFO [main.py:798]
{rank 0/128} MD step = 262600 step time: 00:00:00.359215 Performance: 22.245 ns/day 1.079 hours/ns 1.287 steps/s 2024-05-10 02:55:09,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262600 52520 91.53 -7302.1 10032 -17334 -17334 0.00036193 0.00034288 0.00034288 2.6616e+05 2024-05-10 02:55:44,937 INFO [main.py:798]
{rank 0/128} MD step = 262700 step time: 00:00:00.371824 Performance: 22.247 ns/day 1.079 hours/ns 1.287 steps/s 2024-05-10 02:56:13,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262700 52540 89.653 -7760.6 9826.1 -17587 -17587 0.00040955 0.00030478 0.00042383 2.6625e+05 2024-05-10 02:56:52,553 INFO [main.py:798]
{rank 0/128} MD step = 262800 step time: 00:00:00.364058 Performance: 22.248 ns/day 1.079 hours/ns 1.288 steps/s 2024-05-10 02:57:37,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262800 52560 88.931 -7779.8 9746.9 -17527 -17527 0.00030478 0.00027621 0.00047622 2.6638e+05 2024-05-10 02:58:08,861 INFO [main.py:798]
{rank 0/128} MD step = 262900 step time: 00:00:00.353399 Performance: 22.248 ns/day 1.079 hours/ns 1.288 steps/s 2024-05-10 02:58:35,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262900 52580 90.492 -7607.3 9918 -17525 -17525 0.00024763 0.00032383 0.00034288 2.6646e+05 2024-05-10 02:59:05,369 INFO [main.py:798]
{rank 0/128} MD step = 263000 step time: 00:00:00.283211 Performance: 22.251 ns/day 1.079 hours/ns 1.288 steps/s 2024-05-10 02:59:23,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 89.183 -7703.7 9774.6 -17478 -17478 0.0003143 0.00028573 0.00051431 2.6658e+05 2024-05-10 02:59:57,107 INFO [main.py:798]
{rank 0/128} MD step = 263100 step time: 00:00:00.320906 Performance: 22.254 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:00:24,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263100 52620 89.981 -7837 9862.1 -17699 -17699 0.00022858 0.00015239 0.00049527 2.6662e+05 2024-05-10 03:00:57,708 INFO [main.py:798]
{rank 0/128} MD step = 263200 step time: 00:00:00.317459 Performance: 22.255 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:01:52,493 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263200 52640 89.391 -7826.7 9797.3 -17624 -17624 0.00015239 0.00028573 0.00049527 2.6674e+05 2024-05-10 03:02:25,400 INFO [main.py:798]
{rank 0/128} MD step = 263300 step time: 00:00:00.349890 Performance: 22.254 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:02:48,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263300 52660 90.531 -7800.3 9922.3 -17723 -17723 0.00022858 0.00030478 0.00047622 2.6686e+05 2024-05-10 03:03:20,711 INFO [main.py:798]
{rank 0/128} MD step = 263400 step time: 00:00:00.321912 Performance: 22.257 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:03:53,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263400 52680 89.208 -8106 9777.3 -17883 -17883 0.00022858 0.00032383 0.00024763 2.6694e+05 2024-05-10 03:04:28,057 INFO [main.py:798]
{rank 0/128} MD step = 263500 step time: 00:00:00.854808 Performance: 22.258 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:04:49,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263500 52700 89.394 -7895.1 9797.7 -17693 -17693 0.00022858 0.00030478 0.00030478 2.6704e+05 2024-05-10 03:05:26,724 INFO [main.py:798]
{rank 0/128} MD step = 263600 step time: 00:00:00.324194 Performance: 22.260 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:06:11,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263600 52720 89.395 -7863.4 9797.8 -17661 -17661 -0.00015239 0.00018572 0.00032383 2.6713e+05 2024-05-10 03:06:44,073 INFO [main.py:798]
{rank 0/128} MD step = 263700 step time: 00:00:00.337114 Performance: 22.260 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:07:19,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263700 52740 89.581 -7867.1 9818.2 -17685 -17685 0.00026668 0.00026668 0.00051431 2.6722e+05 2024-05-10 03:07:53,703 INFO [main.py:798]
{rank 0/128} MD step = 263800 step time: 00:00:00.370048 Performance: 22.261 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:08:18,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 90.402 -7824.1 9908.2 -17732 -17732 0.00018096 0.00043812 0.00051431 2.6734e+05 2024-05-10 03:08:53,898 INFO [main.py:798]
{rank 0/128} MD step = 263900 step time: 00:00:00.356364 Performance: 22.263 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:09:35,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263900 52780 89.285 -8027.1 9785.8 -17813 -17813 0.00014287 0.0003524 0.00051431 2.6743e+05 2024-05-10 03:10:06,682 INFO [main.py:798]
{rank 0/128} MD step = 264000 step time: 00:00:00.312471 Performance: 22.263 ns/day 1.078 hours/ns 1.288 steps/s 2024-05-10 03:10:26,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 89.295 -8095.6 9786.9 -17882 -17882 0.00022858 0.00038097 0.00037145 2.6756e+05 2024-05-10 03:11:00,280 INFO [main.py:798]
{rank 0/128} MD step = 264100 step time: 00:00:00.343556 Performance: 22.266 ns/day 1.078 hours/ns 1.289 steps/s 2024-05-10 03:11:32,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264100 52820 90.566 -8009.3 9926.2 -17935 -17935 0.00040002 7.6195e-05 0.00026668 2.6762e+05 2024-05-10 03:12:06,842 INFO [main.py:798]
{rank 0/128} MD step = 264200 step time: 00:00:00.313213 Performance: 22.267 ns/day 1.078 hours/ns 1.289 steps/s 2024-05-10 03:12:24,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 89.435 -8090.7 9802.2 -17893 -17893 0.00027621 0.00038097 0.00045717 2.6773e+05 2024-05-10 03:12:57,589 INFO [main.py:798]
{rank 0/128} MD step = 264300 step time: 00:00:00.295333 Performance: 22.270 ns/day 1.078 hours/ns 1.289 steps/s 2024-05-10 03:13:21,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 89.501 -8066.1 9809.4 -17875 -17875 3.8097e-05 0.00026668 0.00034764 2.6786e+05 2024-05-10 03:13:53,119 INFO [main.py:798]
{rank 0/128} MD step = 264400 step time: 00:00:00.326018 Performance: 22.272 ns/day 1.078 hours/ns 1.289 steps/s 2024-05-10 03:14:09,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 90.07 -8108.9 9871.8 -17981 -17981 7.6195e-05 0.00018096 0.00053336 2.6793e+05 2024-05-10 03:14:42,497 INFO [main.py:798]
{rank 0/128} MD step = 264500 step time: 00:00:00.289239 Performance: 22.275 ns/day 1.077 hours/ns 1.289 steps/s 2024-05-10 03:15:09,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264500 52900 90.198 -8159.1 9885.8 -18045 -18045 0.00030478 0.00027621 0.00055241 2.6803e+05 2024-05-10 03:15:42,226 INFO [main.py:798]
{rank 0/128} MD step = 264600 step time: 00:00:00.340317 Performance: 22.277 ns/day 1.077 hours/ns 1.289 steps/s 2024-05-10 03:15:59,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264600 52920 88.577 -8326.2 9708.1 -18034 -18034 0.00030478 0.00037145 0.0004286 2.6817e+05 2024-05-10 03:16:31,205 INFO [main.py:798]
{rank 0/128} MD step = 264700 step time: 00:00:00.303781 Performance: 22.280 ns/day 1.077 hours/ns 1.289 steps/s 2024-05-10 03:17:03,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264700 52940 90.29 -8137.8 9895.9 -18034 -18034 0.00022858 0.00038097 0.00053336 2.6826e+05 2024-05-10 03:17:40,957 INFO [main.py:798]
{rank 0/128} MD step = 264800 step time: 00:00:00.347953 Performance: 22.281 ns/day 1.077 hours/ns 1.289 steps/s 2024-05-10 03:18:18,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264800 52960 90.672 -8141 9937.7 -18079 -18079 0.00015239 0.00047622 0.0004286 2.6837e+05 2024-05-10 03:18:54,043 INFO [main.py:798]
{rank 0/128} MD step = 264900 step time: 00:00:00.335991 Performance: 22.282 ns/day 1.077 hours/ns 1.289 steps/s 2024-05-10 03:19:09,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264900 52980 89.565 -8042.4 9816.5 -17859 -17859 0.00036193 0.0004286 0.00058099 2.6852e+05 2024-05-10 03:19:44,004 INFO [main.py:798]
{rank 0/128} MD step = 265000 step time: 00:00:00.280925 Performance: 22.285 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 03:20:06,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265000 53000 90.154 -8083.6 9881 -17965 -17965 0.00034288 0.00047622 0.00049527 2.6858e+05 2024-05-10 03:20:42,674 INFO [main.py:798]
{rank 0/128} MD step = 265100 step time: 00:00:00.311050 Performance: 22.287 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 03:21:18,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265100 53020 89.355 -8163.7 9793.4 -17957 -17957 0.00034288 0.00043812 0.00030478 2.6867e+05 2024-05-10 03:21:51,887 INFO [main.py:798]
{rank 0/128} MD step = 265200 step time: 00:00:00.325703 Performance: 22.288 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 03:22:27,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265200 53040 89.168 -8122.2 9772.9 -17895 -17895 0.00026668 0.00024763 0.0003905 2.6879e+05 2024-05-10 03:23:10,163 INFO [main.py:798]
{rank 0/128} MD step = 265300 step time: 00:00:00.395083 Performance: 22.288 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 03:23:31,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265300 53060 90.168 -8104 9882.5 -17986 -17986 0.00049527 0.00024763 0.00055241 2.6891e+05 2024-05-10 03:24:00,277 INFO [main.py:798]
{rank 0/128} MD step = 265400 step time: 00:00:00.303529 Performance: 22.291 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 03:24:47,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265400 53080 89.489 -8065.3 9808.1 -17873 -17873 0.00019049 0.00023811 0.00047622 2.6906e+05 2024-05-10 03:25:22,542 INFO [main.py:798]
{rank 0/128} MD step = 265500 step time: 00:00:00.402396 Performance: 22.290 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 03:25:41,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 89.631 -8069.8 9823.7 -17894 -17894 0.00025716 0.00038097 0.00036193 2.6911e+05 2024-05-10 03:26:18,998 INFO [main.py:798]
{rank 0/128} MD step = 265600 step time: 00:00:00.425300 Performance: 22.292 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 03:27:00,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265600 53120 89.412 -8144.8 9799.7 -17944 -17944 0.00029525 0.00029525 0.00034288 2.6923e+05 2024-05-10 03:27:32,491 INFO [main.py:798]
{rank 0/128} MD step = 265700 step time: 00:00:00.323854 Performance: 22.293 ns/day 1.077 hours/ns 1.290 steps/s 2024-05-10 03:27:46,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265700 53140 89.366 -8155.8 9794.6 -17950 -17950 0.00026668 0.00036193 0.00020954 2.6933e+05 2024-05-10 03:28:20,989 INFO [main.py:798]
{rank 0/128} MD step = 265800 step time: 00:00:00.316495 Performance: 22.296 ns/day 1.076 hours/ns 1.290 steps/s 2024-05-10 03:28:43,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265800 53160 90.932 -7992.2 9966.2 -17958 -17958 0.00026668 0.00034288 0.00030478 2.6945e+05 2024-05-10 03:29:18,169 INFO [main.py:798]
{rank 0/128} MD step = 265900 step time: 00:00:00.311594 Performance: 22.298 ns/day 1.076 hours/ns 1.290 steps/s 2024-05-10 03:29:40,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265900 53180 90.925 -8041.9 9965.5 -18007 -18007 0.00015239 0.00030478 0.00036193 2.6955e+05 2024-05-10 03:30:15,152 INFO [main.py:798]
{rank 0/128} MD step = 266000 step time: 00:00:00.333428 Performance: 22.300 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:30:31,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266000 53200 91.746 -7859.3 10055 -17915 -17915 0.00040002 0.00026668 0.00053336 2.6967e+05 2024-05-10 03:31:04,078 INFO [main.py:798]
{rank 0/128} MD step = 266100 step time: 00:00:00.286262 Performance: 22.303 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:32:11,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266100 53220 90.356 -8162.9 9903.2 -18066 -18066 0.00040955 0.00053336 0.00034288 2.6977e+05 2024-05-10 03:32:44,610 INFO [main.py:798]
{rank 0/128} MD step = 266200 step time: 00:00:00.336150 Performance: 22.301 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:33:18,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266200 53240 90.717 -8138.4 9942.7 -18081 -18081 0.00027621 0.00030478 0.00043812 2.6986e+05 2024-05-10 03:33:52,595 INFO [main.py:798]
{rank 0/128} MD step = 266300 step time: 00:00:00.345479 Performance: 22.302 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:34:37,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266300 53260 90.525 -8195.3 9921.6 -18117 -18117 0.00038097 0.00034288 0.00036193 2.6997e+05 2024-05-10 03:35:10,358 INFO [main.py:798]
{rank 0/128} MD step = 266400 step time: 00:00:00.354641 Performance: 22.302 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:35:30,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266400 53280 89.222 -8261.4 9778.9 -18040 -18040 0.00023335 0.00026668 0.00034288 2.7005e+05 2024-05-10 03:36:08,673 INFO [main.py:798]
{rank 0/128} MD step = 266500 step time: 00:00:00.399799 Performance: 22.304 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:36:22,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 90.313 -8187.1 9898.4 -18085 -18085 0.00038097 0.00037145 0.00034288 2.7015e+05 2024-05-10 03:36:55,226 INFO [main.py:798]
{rank 0/128} MD step = 266600 step time: 00:00:00.408865 Performance: 22.307 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:37:11,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266600 53320 89.709 -8243.1 9832.2 -18075 -18075 0.00034288 0.0003143 0.00038097 2.7025e+05 2024-05-10 03:37:42,977 INFO [main.py:798]
{rank 0/128} MD step = 266700 step time: 00:00:00.373906 Performance: 22.311 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:37:59,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266700 53340 90.832 -8039.2 9955.3 -17995 -17995 0.00040002 7.6195e-05 0.00034288 2.7039e+05 2024-05-10 03:38:31,932 INFO [main.py:798]
{rank 0/128} MD step = 266800 step time: 00:00:00.345653 Performance: 22.314 ns/day 1.076 hours/ns 1.291 steps/s 2024-05-10 03:38:49,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266800 53360 90.249 -8131.8 9891.4 -18023 -18023 0.00019049 0.00020954 0.00045717 2.7048e+05 2024-05-10 03:39:21,695 INFO [main.py:798]
{rank 0/128} MD step = 266900 step time: 00:00:00.292688 Performance: 22.317 ns/day 1.075 hours/ns 1.291 steps/s 2024-05-10 03:39:48,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266900 53380 89.397 -8088.8 9798.1 -17887 -17887 0.00032383 0.00053336 0.00020954 2.7064e+05 2024-05-10 03:40:29,359 INFO [main.py:798]
{rank 0/128} MD step = 267000 step time: 00:00:00.314732 Performance: 22.318 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:40:50,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267000 53400 90.091 -8192.6 9874.1 -18067 -18067 0.00032383 0.00022858 0.00045717 2.7073e+05 2024-05-10 03:41:26,497 INFO [main.py:798]
{rank 0/128} MD step = 267100 step time: 00:00:00.384130 Performance: 22.320 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:41:45,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267100 53420 90.465 -8072.5 9915.1 -17988 -17988 0.00040002 0.00019049 0.00034288 2.7086e+05 2024-05-10 03:42:21,317 INFO [main.py:798]
{rank 0/128} MD step = 267200 step time: 00:00:00.369134 Performance: 22.322 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:42:44,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267200 53440 89.427 -8099.7 9801.3 -17901 -17901 0.00032383 0.00019049 0.00036193 2.7099e+05 2024-05-10 03:43:19,468 INFO [main.py:798]
{rank 0/128} MD step = 267300 step time: 00:00:00.344081 Performance: 22.324 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:43:37,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267300 53460 89.802 -7975.5 9842.4 -17818 -17818 0.00026668 0.00034288 0.00034288 2.7111e+05 2024-05-10 03:44:11,488 INFO [main.py:798]
{rank 0/128} MD step = 267400 step time: 00:00:00.312699 Performance: 22.327 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:44:30,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 89.112 -8140.5 9766.8 -17907 -17907 0.00011429 0.00032383 0.00033335 2.7125e+05 2024-05-10 03:45:02,442 INFO [main.py:798]
{rank 0/128} MD step = 267500 step time: 00:00:00.337991 Performance: 22.330 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:45:21,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267500 53500 89.947 -8108.6 9858.3 -17967 -17967 0.00037859 0.00041907 0.00043812 2.7134e+05 2024-05-10 03:45:55,969 INFO [main.py:798]
{rank 0/128} MD step = 267600 step time: 00:00:00.330051 Performance: 22.333 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:46:20,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 89.656 -8072.1 9826.4 -17898 -17898 0.00034288 0.00038097 0.00026668 2.7145e+05 2024-05-10 03:46:58,896 INFO [main.py:798]
{rank 0/128} MD step = 267700 step time: 00:00:00.384675 Performance: 22.334 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:47:23,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267700 53540 90.257 -7954.2 9892.2 -17846 -17846 0.00024763 0.00022858 0.00043812 2.7155e+05 2024-05-10 03:47:52,721 INFO [main.py:798]
{rank 0/128} MD step = 267800 step time: 00:00:00.265511 Performance: 22.337 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 03:49:29,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267800 53560 90.114 -8160.3 9876.6 -18037 -18037 0.00030478 0.00030478 0.00034288 2.7162e+05 2024-05-10 03:50:01,987 INFO [main.py:798]
{rank 0/128} MD step = 267900 step time: 00:00:00.349228 Performance: 22.331 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:50:27,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267900 53580 90.439 -8014.4 9912.2 -17927 -17927 0.00020954 0.00019049 0.00036193 2.7175e+05 2024-05-10 03:51:02,765 INFO [main.py:798]
{rank 0/128} MD step = 268000 step time: 00:00:00.371466 Performance: 22.333 ns/day 1.075 hours/ns 1.292 steps/s 2024-05-10 03:51:18,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 90.625 -7951.7 9932.6 -17884 -17884 0.00026668 0.0003143 0.00038097 2.7184e+05 2024-05-10 03:51:54,111 INFO [main.py:798]
{rank 0/128} MD step = 268100 step time: 00:00:00.330335 Performance: 22.336 ns/day 1.075 hours/ns 1.293 steps/s 2024-05-10 03:52:08,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268100 53620 91.903 -7842.4 10073 -17915 -17915 0.0003905 0.00020954 0.00057146 2.7194e+05 2024-05-10 03:52:44,685 INFO [main.py:798]
{rank 0/128} MD step = 268200 step time: 00:00:00.371673 Performance: 22.339 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 03:53:02,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268200 53640 90.583 -7887.4 9928 -17815 -17815 0.00044288 0.00034288 0.00050479 2.7205e+05 2024-05-10 03:53:38,949 INFO [main.py:798]
{rank 0/128} MD step = 268300 step time: 00:00:00.337127 Performance: 22.341 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 03:53:52,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 91.326 -7892.4 10009 -17902 -17902 0.00025716 0.00015239 0.00026668 2.7215e+05 2024-05-10 03:54:27,864 INFO [main.py:798]
{rank 0/128} MD step = 268400 step time: 00:00:00.400895 Performance: 22.344 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 03:54:45,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268400 53680 91.159 -7863.2 9991.1 -17854 -17854 0.00043812 0.00024763 0.00019049 2.7222e+05 2024-05-10 03:55:22,875 INFO [main.py:798]
{rank 0/128} MD step = 268500 step time: 00:00:00.348837 Performance: 22.347 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 03:55:46,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 90.524 -7899.5 9921.5 -17821 -17821 0.00046669 0.00048574 0.0003905 2.7238e+05 2024-05-10 03:56:19,921 INFO [main.py:798]
{rank 0/128} MD step = 268600 step time: 00:00:00.422283 Performance: 22.349 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 03:56:52,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268600 53720 90.294 -7927.8 9896.3 -17824 -17824 0.0003143 0.00027621 0.00045717 2.7247e+05 2024-05-10 03:57:30,427 INFO [main.py:798]
{rank 0/128} MD step = 268700 step time: 00:00:00.268689 Performance: 22.349 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 03:57:55,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 90.943 -7748.6 9967.4 -17716 -17716 0.00030478 0.00041907 0.00030478 2.7256e+05 2024-05-10 03:58:28,928 INFO [main.py:798]
{rank 0/128} MD step = 268800 step time: 00:00:00.357826 Performance: 22.351 ns/day 1.074 hours/ns 1.293 steps/s 2024-05-10 03:58:44,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268800 53760 89.673 -7888.3 9828.2 -17717 -17717 0.00038097 0.00011429 0.00047622 2.7271e+05 2024-05-10 03:59:16,844 INFO [main.py:798]
{rank 0/128} MD step = 268900 step time: 00:00:00.262972 Performance: 22.355 ns/day 1.074 hours/ns 1.294 steps/s 2024-05-10 03:59:43,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 90.036 -8023.8 9868 -17892 -17892 0.00034288 0.00035478 0.00027621 2.7281e+05 2024-05-10 04:00:19,389 INFO [main.py:798]
{rank 0/128} MD step = 269000 step time: 00:00:00.302553 Performance: 22.356 ns/day 1.074 hours/ns 1.294 steps/s 2024-05-10 04:00:39,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 90.425 -7976.4 9910.6 -17887 -17887 0.00020954 0.00049527 0.00050479 2.7293e+05 2024-05-10 04:01:11,214 INFO [main.py:798]
{rank 0/128} MD step = 269100 step time: 00:00:00.347028 Performance: 22.359 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 04:01:40,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269100 53820 90.894 -7928.3 9962.1 -17890 -17890 0.00022858 0.00027621 0.00040002 2.7304e+05 2024-05-10 04:02:11,265 INFO [main.py:798]
{rank 0/128} MD step = 269200 step time: 00:00:00.324613 Performance: 22.361 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 04:02:40,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269200 53840 89.273 -7975.3 9784.4 -17760 -17760 0.00019049 0.00029525 0.00038574 2.7319e+05 2024-05-10 04:03:11,144 INFO [main.py:798]
{rank 0/128} MD step = 269300 step time: 00:00:00.322514 Performance: 22.363 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 04:03:47,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269300 53860 89.549 -7996.8 9814.7 -17812 -17812 0.00038097 0.00030478 0.00026668 2.7331e+05 2024-05-10 04:04:19,586 INFO [main.py:798]
{rank 0/128} MD step = 269400 step time: 00:00:00.356865 Performance: 22.364 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 04:05:12,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269400 53880 89.49 -8073.5 9808.2 -17882 -17882 0.00026668 0.00030478 0.00022858 2.7342e+05 2024-05-10 04:05:48,983 INFO [main.py:798]
{rank 0/128} MD step = 269500 step time: 00:00:00.345251 Performance: 22.362 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 04:06:09,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269500 53900 90.079 -7760 9872.8 -17633 -17633 0.00028573 0.00026668 0.00041907 2.7355e+05 2024-05-10 04:06:40,720 INFO [main.py:798]
{rank 0/128} MD step = 269600 step time: 00:00:00.316019 Performance: 22.365 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 04:07:13,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269600 53920 90.472 -8008 9915.8 -17924 -17924 0.00043812 0.00010477 0.00024763 2.736e+05 2024-05-10 04:07:51,850 INFO [main.py:798]
{rank 0/128} MD step = 269700 step time: 00:00:00.337994 Performance: 22.366 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 04:08:09,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 89.23 -7994.1 9779.8 -17774 -17774 0.00030478 0.00020954 0.0003905 2.737e+05 2024-05-10 04:08:43,231 INFO [main.py:798]
{rank 0/128} MD step = 269800 step time: 00:00:00.342554 Performance: 22.368 ns/day 1.073 hours/ns 1.294 steps/s 2024-05-10 04:09:04,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269800 53960 89.635 -7968.1 9824.1 -17792 -17792 0.00022858 0.00019049 0.00038097 2.7379e+05 2024-05-10 04:09:36,781 INFO [main.py:798]
{rank 0/128} MD step = 269900 step time: 00:00:00.319848 Performance: 22.371 ns/day 1.073 hours/ns 1.295 steps/s 2024-05-10 04:09:53,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269900 53980 90.474 -8043 9916 -17959 -17959 0.00024763 0.00032383 0.00038097 2.739e+05 2024-05-10 04:10:25,577 INFO [main.py:798]
{rank 0/128} MD step = 270000 step time: 00:00:00.304735 Performance: 22.374 ns/day 1.073 hours/ns 1.295 steps/s 2024-05-10 04:10:50,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 91.98 -7809.7 10081 -17891 -17891 0.00032383 0.00038097 0.00055241 2.7399e+05 2024-05-10 04:11:23,322 INFO [main.py:798]
{rank 0/128} MD step = 270100 step time: 00:00:00.313892 Performance: 22.376 ns/day 1.073 hours/ns 1.295 steps/s 2024-05-10 04:11:46,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270100 54020 88.928 -8205.8 9746.6 -17952 -17952 0.00024763 0.0004286 0.00029525 2.7406e+05 2024-05-10 04:12:20,245 INFO [main.py:798]
{rank 0/128} MD step = 270200 step time: 00:00:00.375646 Performance: 22.378 ns/day 1.072 hours/ns 1.295 steps/s 2024-05-10 04:12:35,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270200 54040 89.718 -8083.5 9833.2 -17917 -17917 0.00030478 0.00028573 0.00033335 2.7417e+05 2024-05-10 04:13:11,363 INFO [main.py:798]
{rank 0/128} MD step = 270300 step time: 00:00:00.397251 Performance: 22.381 ns/day 1.072 hours/ns 1.295 steps/s 2024-05-10 04:13:32,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270300 54060 89.277 -8341.2 9784.9 -18126 -18126 0.00021906 0.00022858 0.00049527 2.7428e+05 2024-05-10 04:14:09,942 INFO [main.py:798]
{rank 0/128} MD step = 270400 step time: 00:00:00.401542 Performance: 22.383 ns/day 1.072 hours/ns 1.295 steps/s 2024-05-10 04:14:35,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270400 54080 90.983 -8081.6 9971.8 -18053 -18053 0.0003143 0.00038097 0.00032383 2.7442e+05 2024-05-10 04:15:09,871 INFO [main.py:798]
{rank 0/128} MD step = 270500 step time: 00:00:00.371130 Performance: 22.385 ns/day 1.072 hours/ns 1.295 steps/s 2024-05-10 04:15:29,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 91.101 -8107.3 9984.8 -18092 -18092 0.00013334 0.00055717 0.00035716 2.7451e+05 2024-05-10 04:16:06,922 INFO [main.py:798]
{rank 0/128} MD step = 270600 step time: 00:00:00.404678 Performance: 22.387 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:16:27,892 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270600 54120 89.765 -8167.4 9838.4 -18006 -18006 0.00017144 0.00036193 0.00030478 2.7463e+05 2024-05-10 04:17:00,487 INFO [main.py:798]
{rank 0/128} MD step = 270700 step time: 00:00:00.289806 Performance: 22.390 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:17:59,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270700 54140 91.398 -7979.8 10017 -17997 -17997 0.0003524 0.00038097 0.00041907 2.7475e+05 2024-05-10 04:18:34,802 INFO [main.py:798]
{rank 0/128} MD step = 270800 step time: 00:00:00.317618 Performance: 22.388 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:19:06,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270800 54160 90.736 -8146 9944.8 -18091 -18091 0.00022858 0.00019525 0.0003524 2.7483e+05 2024-05-10 04:19:41,484 INFO [main.py:798]
{rank 0/128} MD step = 270900 step time: 00:00:00.391400 Performance: 22.389 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:20:12,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270900 54180 90.775 -7900.4 9949 -17849 -17849 0.00024763 0.00040002 0.00034288 2.7499e+05 2024-05-10 04:20:45,579 INFO [main.py:798]
{rank 0/128} MD step = 271000 step time: 00:00:00.419894 Performance: 22.390 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:21:27,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 87.919 -8344.9 9636 -17981 -17981 0.00046669 3.8097e-05 0.00049527 2.7509e+05 2024-05-10 04:22:02,149 INFO [main.py:798]
{rank 0/128} MD step = 271100 step time: 00:00:00.314768 Performance: 22.390 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:22:27,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271100 54220 89.257 -7925 9782.7 -17708 -17708 0.00034288 0.00019049 0.0003524 2.7522e+05 2024-05-10 04:22:59,421 INFO [main.py:798]
{rank 0/128} MD step = 271200 step time: 00:00:00.406677 Performance: 22.393 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:23:41,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271200 54240 89.691 -7943 9830.3 -17773 -17773 0.00029525 0.00030478 0.00034288 2.7533e+05 2024-05-10 04:24:16,658 INFO [main.py:798]
{rank 0/128} MD step = 271300 step time: 00:00:00.430046 Performance: 22.393 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:24:52,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271300 54260 90.852 -7830.9 9957.4 -17788 -17788 0.00045717 0.00057146 0.00045717 2.7541e+05 2024-05-10 04:25:30,253 INFO [main.py:798]
{rank 0/128} MD step = 271400 step time: 00:00:00.435454 Performance: 22.393 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:25:59,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271400 54280 88.999 -8020 9754.4 -17774 -17774 0.00034288 0.00019049 0.00046669 2.7552e+05 2024-05-10 04:26:34,533 INFO [main.py:798]
{rank 0/128} MD step = 271500 step time: 00:00:00.319643 Performance: 22.394 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:27:04,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 88.871 -7992.7 9740.4 -17733 -17733 0.00030478 0.00038097 0.00060956 2.7568e+05 2024-05-10 04:27:37,363 INFO [main.py:798]
{rank 0/128} MD step = 271600 step time: 00:00:00.291381 Performance: 22.396 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:28:02,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271600 54320 88.59 -7964.2 9709.6 -17674 -17674 0.00033335 0.00022858 0.00030478 2.7578e+05 2024-05-10 04:28:40,974 INFO [main.py:798]
{rank 0/128} MD step = 271700 step time: 00:00:00.309489 Performance: 22.397 ns/day 1.072 hours/ns 1.296 steps/s 2024-05-10 04:29:04,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271700 54340 89.576 -7754.2 9817.7 -17572 -17572 0.00026668 0.00019049 0.00041907 2.7593e+05 2024-05-10 04:29:38,375 INFO [main.py:798]
{rank 0/128} MD step = 271800 step time: 00:00:00.324921 Performance: 22.399 ns/day 1.071 hours/ns 1.296 steps/s 2024-05-10 04:29:56,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271800 54360 89.831 -7859.8 9845.6 -17705 -17705 5.7146e-05 0.00016191 0.00048574 2.7599e+05 2024-05-10 04:30:28,193 INFO [main.py:798]
{rank 0/128} MD step = 271900 step time: 00:00:00.279372 Performance: 22.402 ns/day 1.071 hours/ns 1.296 steps/s 2024-05-10 04:30:54,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 90.863 -7656.6 9958.7 -17615 -17615 0.00040002 0.00034288 0.0004286 2.761e+05 2024-05-10 04:31:30,185 INFO [main.py:798]
{rank 0/128} MD step = 272000 step time: 00:00:00.325864 Performance: 22.404 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:31:57,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272000 54400 89.377 -7702.8 9795.8 -17499 -17499 0.00047622 0.00022858 0.00045717 2.7619e+05 2024-05-10 04:32:32,121 INFO [main.py:798]
{rank 0/128} MD step = 272100 step time: 00:00:00.412184 Performance: 22.406 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:32:49,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 89.811 -7849.4 9843.4 -17693 -17693 0.00049527 0.00027621 0.00028573 2.7627e+05 2024-05-10 04:33:26,819 INFO [main.py:798]
{rank 0/128} MD step = 272200 step time: 00:00:00.325912 Performance: 22.408 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:33:48,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272200 54440 91.533 -7655.9 10032 -17688 -17688 0.00026668 0.00028573 0.00041907 2.7637e+05 2024-05-10 04:34:20,674 INFO [main.py:798]
{rank 0/128} MD step = 272300 step time: 00:00:00.350148 Performance: 22.410 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:34:40,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 90.704 -7639.4 9941.2 -17581 -17581 0.00024763 0.00026668 0.00032383 2.7648e+05 2024-05-10 04:35:14,094 INFO [main.py:798]
{rank 0/128} MD step = 272400 step time: 00:00:00.375000 Performance: 22.413 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:35:41,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 90.206 -7761.7 9886.7 -17648 -17648 0.00036193 0.00038097 0.00038097 2.7657e+05 2024-05-10 04:36:19,420 INFO [main.py:798]
{rank 0/128} MD step = 272500 step time: 00:00:00.362486 Performance: 22.414 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:36:34,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 90.096 -7825.8 9874.6 -17700 -17700 0.00040002 0.00032383 0.00053336 2.7665e+05 2024-05-10 04:37:09,852 INFO [main.py:798]
{rank 0/128} MD step = 272600 step time: 00:00:00.324965 Performance: 22.417 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:37:50,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272600 54520 91.384 -7661.7 10016 -17677 -17677 0.0004286 0.00024763 0.00047622 2.7678e+05 2024-05-10 04:38:24,778 INFO [main.py:798]
{rank 0/128} MD step = 272700 step time: 00:00:00.260300 Performance: 22.417 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:39:16,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272700 54540 89.697 -7837.5 9830.9 -17668 -17668 0.00049527 0.00025716 0.00046669 2.769e+05 2024-05-10 04:39:54,841 INFO [main.py:798]
{rank 0/128} MD step = 272800 step time: 00:00:00.421450 Performance: 22.416 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:40:18,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 89.864 -7900.7 9849.3 -17750 -17750 0.00049527 0.00030478 0.00034288 2.7701e+05 2024-05-10 04:40:55,877 INFO [main.py:798]
{rank 0/128} MD step = 272900 step time: 00:00:00.356058 Performance: 22.418 ns/day 1.071 hours/ns 1.297 steps/s 2024-05-10 04:41:11,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272900 54580 88.578 -7984.9 9708.2 -17693 -17693 0.00030478 0.00029525 0.00036193 2.7714e+05 2024-05-10 04:41:48,999 INFO [main.py:798]
{rank 0/128} MD step = 273000 step time: 00:00:00.337455 Performance: 22.420 ns/day 1.070 hours/ns 1.297 steps/s 2024-05-10 04:42:16,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273000 54600 89.638 -7905.1 9824.4 -17729 -17729 0.00025716 0.00030478 0.00045717 2.7724e+05 2024-05-10 04:42:53,233 INFO [main.py:798]
{rank 0/128} MD step = 273100 step time: 00:00:00.281051 Performance: 22.422 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:43:39,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273100 54620 90.105 -7847.8 9875.6 -17723 -17723 0.00023811 0.00024763 0.00050479 2.7735e+05 2024-05-10 04:44:12,053 INFO [main.py:798]
{rank 0/128} MD step = 273200 step time: 00:00:00.290529 Performance: 22.421 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:44:48,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273200 54640 89.398 -8012.4 9798.1 -17811 -17811 0.00045717 0.00024287 0.00041907 2.7749e+05 2024-05-10 04:45:22,309 INFO [main.py:798]
{rank 0/128} MD step = 273300 step time: 00:00:00.377252 Performance: 22.422 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:45:42,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273300 54660 90.461 -7946.9 9914.7 -17862 -17862 0.00038097 0.00032383 0.00038097 2.7756e+05 2024-05-10 04:46:18,771 INFO [main.py:798]
{rank 0/128} MD step = 273400 step time: 00:00:00.394109 Performance: 22.424 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:46:32,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273400 54680 91.209 -7804.4 9996.7 -17801 -17801 0.00026668 0.00030478 0.0003524 2.7773e+05 2024-05-10 04:47:07,683 INFO [main.py:798]
{rank 0/128} MD step = 273500 step time: 00:00:00.343459 Performance: 22.427 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:47:36,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 91.569 -7553.7 10036 -17590 -17590 0.00028573 0.00032383 0.00041907 2.7781e+05 2024-05-10 04:48:08,918 INFO [main.py:798]
{rank 0/128} MD step = 273600 step time: 00:00:00.292877 Performance: 22.429 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:48:28,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273600 54720 91.65 -7811.8 10045 -17857 -17857 0.00022858 0.00040002 0.00038097 2.7789e+05 2024-05-10 04:49:00,966 INFO [main.py:798]
{rank 0/128} MD step = 273700 step time: 00:00:00.260570 Performance: 22.432 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:49:27,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273700 54740 90.367 -7849.9 9904.4 -17754 -17754 0.00022858 0.00030478 0.00053336 2.7801e+05 2024-05-10 04:50:02,637 INFO [main.py:798]
{rank 0/128} MD step = 273800 step time: 00:00:00.278424 Performance: 22.433 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:50:21,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273800 54760 89.486 -7877.9 9807.7 -17686 -17686 9.5243e-05 0.00045717 0.00041907 2.7814e+05 2024-05-10 04:50:55,516 INFO [main.py:798]
{rank 0/128} MD step = 273900 step time: 00:00:00.334951 Performance: 22.436 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:51:32,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273900 54780 89.293 -7988.9 9786.7 -17776 -17776 0.00034288 0.00022858 0.00041907 2.7822e+05 2024-05-10 04:52:07,226 INFO [main.py:798]
{rank 0/128} MD step = 274000 step time: 00:00:00.364904 Performance: 22.436 ns/day 1.070 hours/ns 1.298 steps/s 2024-05-10 04:52:27,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 89.344 -7854 9792.2 -17646 -17646 0.00030478 0.00026668 0.00034288 2.7838e+05 2024-05-10 04:53:02,106 INFO [main.py:798]
{rank 0/128} MD step = 274100 step time: 00:00:00.343684 Performance: 22.439 ns/day 1.070 hours/ns 1.299 steps/s 2024-05-10 04:53:20,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 91.026 -7646.3 9976.6 -17623 -17623 0.00034288 0.00017144 0.00041907 2.7844e+05 2024-05-10 04:53:59,330 INFO [main.py:798]
{rank 0/128} MD step = 274200 step time: 00:00:00.341907 Performance: 22.441 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 04:54:16,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274200 54840 90.418 -7695.3 9909.9 -17605 -17605 0.00047622 0.00015239 0.00034288 2.7857e+05 2024-05-10 04:54:51,252 INFO [main.py:798]
{rank 0/128} MD step = 274300 step time: 00:00:00.334219 Performance: 22.443 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 04:55:08,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274300 54860 90.573 -7667.5 9926.9 -17594 -17594 0.00032383 0.00049527 0.00022858 2.787e+05 2024-05-10 04:55:42,288 INFO [main.py:798]
{rank 0/128} MD step = 274400 step time: 00:00:00.358916 Performance: 22.446 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 04:56:01,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274400 54880 89.257 -7778.4 9782.7 -17561 -17561 0.00026668 0.00032383 0.00045717 2.7879e+05 2024-05-10 04:56:35,927 INFO [main.py:798]
{rank 0/128} MD step = 274500 step time: 00:00:00.398041 Performance: 22.449 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 04:56:51,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 89.892 -7760.9 9852.3 -17613 -17613 0.00019049 0.00019049 0.0004286 2.7889e+05 2024-05-10 04:57:25,378 INFO [main.py:798]
{rank 0/128} MD step = 274600 step time: 00:00:00.395742 Performance: 22.452 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 04:57:43,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274600 54920 89.515 -7800.9 9811 -17612 -17612 0.00038097 0.00011429 0.00028573 2.7902e+05 2024-05-10 04:58:17,457 INFO [main.py:798]
{rank 0/128} MD step = 274700 step time: 00:00:00.443782 Performance: 22.454 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 04:58:54,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274700 54940 89.542 -7838.8 9813.9 -17653 -17653 0.00022858 0.00044764 0.00038097 2.791e+05 2024-05-10 04:59:31,030 INFO [main.py:798]
{rank 0/128} MD step = 274800 step time: 00:00:00.300233 Performance: 22.455 ns/day 1.069 hours/ns 1.299 steps/s 2024-05-10 04:59:50,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274800 54960 89.521 -7845.5 9811.6 -17657 -17657 0.00025716 0.00028573 0.00045717 2.7921e+05 2024-05-10 05:00:24,585 INFO [main.py:798]
{rank 0/128} MD step = 274900 step time: 00:00:00.319298 Performance: 22.457 ns/day 1.069 hours/ns 1.300 steps/s 2024-05-10 05:00:57,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 90.258 -7700.2 9892.4 -17593 -17593 0.0003143 0.00030478 0.00047622 2.7933e+05 2024-05-10 05:01:30,199 INFO [main.py:798]
{rank 0/128} MD step = 275000 step time: 00:00:00.409687 Performance: 22.458 ns/day 1.069 hours/ns 1.300 steps/s 2024-05-10 05:01:47,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275000 55000 89.427 -8015.4 9801.3 -17817 -17817 0.00034288 0.00041907 0.00057146 2.7942e+05 2024-05-10 05:02:19,755 INFO [main.py:798]
{rank 0/128} MD step = 275100 step time: 00:00:00.399896 Performance: 22.461 ns/day 1.069 hours/ns 1.300 steps/s 2024-05-10 05:02:43,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275100 55020 89.577 -7995.5 9817.8 -17813 -17813 0.00028573 0.00045717 0.00044764 2.7954e+05 2024-05-10 05:03:16,104 INFO [main.py:798]
{rank 0/128} MD step = 275200 step time: 00:00:00.342372 Performance: 22.463 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 05:04:05,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 90.246 -7784 9891.1 -17675 -17675 0.00047622 0.00030478 0.00036193 2.7966e+05 2024-05-10 05:04:44,057 INFO [main.py:798]
{rank 0/128} MD step = 275300 step time: 00:00:00.303772 Performance: 22.462 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 05:05:15,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275300 55060 90.719 -7704 9942.9 -17647 -17647 0.00030954 0.00028573 0.00036193 2.7976e+05 2024-05-10 05:05:48,074 INFO [main.py:798]
{rank 0/128} MD step = 275400 step time: 00:00:00.347120 Performance: 22.464 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 05:06:25,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275400 55080 90.063 -7823.8 9871 -17695 -17695 0.00034288 0.00032383 0.00045717 2.7987e+05 2024-05-10 05:07:01,248 INFO [main.py:798]
{rank 0/128} MD step = 275500 step time: 00:00:00.384655 Performance: 22.464 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 05:07:31,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 91.176 -7842.5 9993 -17836 -17836 0.00026668 0.00026668 0.00051431 2.7997e+05 2024-05-10 05:08:06,876 INFO [main.py:798]
{rank 0/128} MD step = 275600 step time: 00:00:00.338527 Performance: 22.465 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 05:08:33,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275600 55120 90.914 -7818.2 9964.3 -17783 -17783 0.00026668 0.00038097 0.00022858 2.8007e+05 2024-05-10 05:09:06,658 INFO [main.py:798]
{rank 0/128} MD step = 275700 step time: 00:00:00.310546 Performance: 22.467 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 05:09:31,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275700 55140 90.492 -7813.8 9918 -17732 -17732 0.00028573 0.00034288 0.00041907 2.802e+05 2024-05-10 05:10:02,021 INFO [main.py:798]
{rank 0/128} MD step = 275800 step time: 00:00:00.323043 Performance: 22.469 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 05:10:21,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275800 55160 90.095 -7739.7 9874.5 -17614 -17614 0.00019049 0.00034288 0.00032383 2.8031e+05 2024-05-10 05:10:51,504 INFO [main.py:798]
{rank 0/128} MD step = 275900 step time: 00:00:00.316150 Performance: 22.472 ns/day 1.068 hours/ns 1.300 steps/s 2024-05-10 05:11:26,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 91.169 -7719.5 9992.3 -17712 -17712 0.00030478 0.00022858 0.00038097 2.8041e+05 2024-05-10 05:12:01,766 INFO [main.py:798]
{rank 0/128} MD step = 276000 step time: 00:00:00.454244 Performance: 22.473 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 05:12:23,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 90.349 -7935.3 9902.4 -17838 -17838 0.00015239 0.00029525 0.00049527 2.8053e+05 2024-05-10 05:12:57,984 INFO [main.py:798]
{rank 0/128} MD step = 276100 step time: 00:00:00.378543 Performance: 22.475 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 05:13:36,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276100 55220 90.003 -8048.1 9864.5 -17913 -17913 0.0004286 0.00026668 0.00034288 2.8064e+05 2024-05-10 05:14:16,514 INFO [main.py:798]
{rank 0/128} MD step = 276200 step time: 00:00:00.274126 Performance: 22.475 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 05:14:49,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276200 55240 90.093 -7866.6 9874.3 -17741 -17741 0.00038097 0.00026668 0.00034288 2.8082e+05 2024-05-10 05:15:20,925 INFO [main.py:798]
{rank 0/128} MD step = 276300 step time: 00:00:00.258234 Performance: 22.476 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 05:15:49,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 89.873 -7935.2 9850.2 -17785 -17785 0.0003905 0.00011429 0.00038097 2.8088e+05 2024-05-10 05:16:24,110 INFO [main.py:798]
{rank 0/128} MD step = 276400 step time: 00:00:00.272997 Performance: 22.478 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 05:17:14,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 90.534 -7846.1 9922.6 -17769 -17769 0.00030478 0.00038097 0.00034764 2.8098e+05 2024-05-10 05:17:49,639 INFO [main.py:798]
{rank 0/128} MD step = 276500 step time: 00:00:00.371831 Performance: 22.477 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 05:18:04,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 91.666 -7914.5 10047 -17961 -17961 0.00037145 0.00026668 0.00041907 2.8107e+05 2024-05-10 05:18:42,587 INFO [main.py:798]
{rank 0/128} MD step = 276600 step time: 00:00:00.341678 Performance: 22.479 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 05:19:08,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276600 55320 89.883 -8152.6 9851.3 -18004 -18004 0.00049527 0.00022858 0.00033335 2.8115e+05 2024-05-10 05:19:44,038 INFO [main.py:798]
{rank 0/128} MD step = 276700 step time: 00:00:00.317409 Performance: 22.481 ns/day 1.068 hours/ns 1.301 steps/s 2024-05-10 05:20:07,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276700 55340 89.9 -8158.6 9853.2 -18012 -18012 0.00028573 0.00036193 0.00026668 2.8124e+05 2024-05-10 05:20:43,890 INFO [main.py:798]
{rank 0/128} MD step = 276800 step time: 00:00:00.301065 Performance: 22.483 ns/day 1.067 hours/ns 1.301 steps/s 2024-05-10 05:21:06,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276800 55360 91.05 -7945 9979.2 -17924 -17924 0.00034288 0.00019049 0.00052384 2.8137e+05 2024-05-10 05:21:38,966 INFO [main.py:798]
{rank 0/128} MD step = 276900 step time: 00:00:00.367113 Performance: 22.485 ns/day 1.067 hours/ns 1.301 steps/s 2024-05-10 05:22:00,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276900 55380 91.335 -8090.1 10010 -18101 -18101 0.00038097 0.00041907 0.00034288 2.8148e+05 2024-05-10 05:22:34,951 INFO [main.py:798]
{rank 0/128} MD step = 277000 step time: 00:00:00.360560 Performance: 22.487 ns/day 1.067 hours/ns 1.301 steps/s 2024-05-10 05:22:53,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 89.36 -8123.3 9794 -17917 -17917 0.00028573 0.00041907 0.00023335 2.8158e+05 2024-05-10 05:23:30,867 INFO [main.py:798]
{rank 0/128} MD step = 277100 step time: 00:00:00.359618 Performance: 22.489 ns/day 1.067 hours/ns 1.301 steps/s 2024-05-10 05:23:58,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277100 55420 90.716 -7980.5 9942.6 -17923 -17923 0.00036193 0.00029049 0.00038097 2.8168e+05 2024-05-10 05:24:36,958 INFO [main.py:798]
{rank 0/128} MD step = 277200 step time: 00:00:00.347430 Performance: 22.491 ns/day 1.067 hours/ns 1.302 steps/s 2024-05-10 05:24:57,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277200 55440 89.464 -8185.2 9805.4 -17991 -17991 0.00045717 0.00028573 0.00045717 2.8181e+05 2024-05-10 05:25:32,606 INFO [main.py:798]
{rank 0/128} MD step = 277300 step time: 00:00:00.339562 Performance: 22.493 ns/day 1.067 hours/ns 1.302 steps/s 2024-05-10 05:25:53,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277300 55460 90.851 -7980.7 9957.4 -17938 -17938 0.00030478 0.00016191 0.00043812 2.8191e+05 2024-05-10 05:26:27,673 INFO [main.py:798]
{rank 0/128} MD step = 277400 step time: 00:00:00.373361 Performance: 22.495 ns/day 1.067 hours/ns 1.302 steps/s 2024-05-10 05:26:56,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277400 55480 89.303 -8205.1 9787.7 -17993 -17993 0.00038097 0.0003524 0.00040002 2.8202e+05 2024-05-10 05:27:31,387 INFO [main.py:798]
{rank 0/128} MD step = 277500 step time: 00:00:00.289993 Performance: 22.497 ns/day 1.067 hours/ns 1.302 steps/s 2024-05-10 05:27:50,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 90.771 -8041.2 9948.6 -17990 -17990 0.00047622 0.00030478 0.00041907 2.8214e+05 2024-05-10 05:28:20,428 INFO [main.py:798]
{rank 0/128} MD step = 277600 step time: 00:00:00.272624 Performance: 22.499 ns/day 1.067 hours/ns 1.302 steps/s 2024-05-10 05:28:57,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277600 55520 90.732 -8122.5 9944.4 -18067 -18067 0.00034288 0.00040002 0.00050479 2.8225e+05 2024-05-10 05:29:28,521 INFO [main.py:798]
{rank 0/128} MD step = 277700 step time: 00:00:00.332951 Performance: 22.500 ns/day 1.067 hours/ns 1.302 steps/s 2024-05-10 05:29:46,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 90.575 -8102.6 9927.2 -18030 -18030 0.00018096 0.00034764 0.00026668 2.8232e+05 2024-05-10 05:30:20,856 INFO [main.py:798]
{rank 0/128} MD step = 277800 step time: 00:00:00.303883 Performance: 22.503 ns/day 1.067 hours/ns 1.302 steps/s 2024-05-10 05:30:32,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277800 55560 90.207 -8180.6 9886.8 -18067 -18067 0.00011429 0.00034288 0.00037145 2.8243e+05 2024-05-10 05:31:11,791 INFO [main.py:798]
{rank 0/128} MD step = 277900 step time: 00:00:00.284010 Performance: 22.506 ns/day 1.066 hours/ns 1.302 steps/s 2024-05-10 05:31:40,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277900 55580 89.858 -8240 9848.5 -18088 -18088 0.00026668 0.00028573 0.00036193 2.8254e+05 2024-05-10 05:32:11,140 INFO [main.py:798]
{rank 0/128} MD step = 278000 step time: 00:00:00.368820 Performance: 22.508 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:32:28,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278000 55600 90.847 -8034.2 9956.9 -17991 -17991 0.00015239 0.00030478 0.00041907 2.8267e+05 2024-05-10 05:33:00,365 INFO [main.py:798]
{rank 0/128} MD step = 278100 step time: 00:00:00.321278 Performance: 22.510 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:33:24,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278100 55620 90.035 -8208.1 9868 -18076 -18076 0.00029525 0.00025716 0.00038574 2.8277e+05 2024-05-10 05:33:57,992 INFO [main.py:798]
{rank 0/128} MD step = 278200 step time: 00:00:00.352659 Performance: 22.512 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:34:20,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278200 55640 90.606 -8072.1 9930.5 -18003 -18003 0.00038097 0.00030478 0.00040002 2.8289e+05 2024-05-10 05:34:54,414 INFO [main.py:798]
{rank 0/128} MD step = 278300 step time: 00:00:00.359766 Performance: 22.515 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:35:15,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 90.52 -8137.5 9921.1 -18059 -18059 0.00024763 0.00041907 0.00045717 2.8298e+05 2024-05-10 05:35:51,463 INFO [main.py:798]
{rank 0/128} MD step = 278400 step time: 00:00:00.351851 Performance: 22.517 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:36:10,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278400 55680 89.615 -8133.1 9822 -17955 -17955 0.00026192 0.00016191 0.00027621 2.831e+05 2024-05-10 05:36:43,657 INFO [main.py:798]
{rank 0/128} MD step = 278500 step time: 00:00:00.326477 Performance: 22.519 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:37:02,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 88.559 -8268.6 9706.2 -17975 -17975 0.00013334 0.00024763 0.00041907 2.832e+05 2024-05-10 05:37:35,129 INFO [main.py:798]
{rank 0/128} MD step = 278600 step time: 00:00:00.342962 Performance: 22.522 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:38:11,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278600 55720 89.607 -8088.6 9821 -17910 -17910 0.00040955 0.00026668 0.00049527 2.8331e+05 2024-05-10 05:38:45,975 INFO [main.py:798]
{rank 0/128} MD step = 278700 step time: 00:00:00.267480 Performance: 22.523 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:39:30,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278700 55740 91.118 -7976.2 9986.6 -17963 -17963 0.00022858 0.00030478 0.00036193 2.834e+05 2024-05-10 05:40:02,477 INFO [main.py:798]
{rank 0/128} MD step = 278800 step time: 00:00:00.337599 Performance: 22.523 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:40:30,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278800 55760 91.134 -7851.1 9988.4 -17840 -17840 0.00030478 0.00030478 0.00036193 2.8354e+05 2024-05-10 05:41:04,960 INFO [main.py:798]
{rank 0/128} MD step = 278900 step time: 00:00:00.423517 Performance: 22.524 ns/day 1.066 hours/ns 1.303 steps/s 2024-05-10 05:41:35,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278900 55780 90.646 -8097.3 9934.9 -18032 -18032 0.00032383 0.00026668 0.00029049 2.8366e+05 2024-05-10 05:42:15,749 INFO [main.py:798]
{rank 0/128} MD step = 279000 step time: 00:00:00.303808 Performance: 22.525 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:42:48,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 91.023 -7980.6 9976.2 -17957 -17957 0.00033335 0.00026668 0.00040002 2.8376e+05 2024-05-10 05:43:21,959 INFO [main.py:798]
{rank 0/128} MD step = 279100 step time: 00:00:00.292548 Performance: 22.526 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:44:03,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279100 55820 89.976 -8023.5 9861.5 -17885 -17885 0.00035716 0.00028573 0.00045717 2.8388e+05 2024-05-10 05:44:37,312 INFO [main.py:798]
{rank 0/128} MD step = 279200 step time: 00:00:00.375192 Performance: 22.526 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:45:07,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279200 55840 89.912 -7953.8 9854.5 -17808 -17808 0.00028573 0.00026668 0.00046669 2.8398e+05 2024-05-10 05:45:43,790 INFO [main.py:798]
{rank 0/128} MD step = 279300 step time: 00:00:00.356906 Performance: 22.527 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:45:58,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279300 55860 90.641 -7948 9934.4 -17882 -17882 0.00022858 0.00038097 0.00038097 2.8404e+05 2024-05-10 05:46:35,446 INFO [main.py:798]
{rank 0/128} MD step = 279400 step time: 00:00:00.350559 Performance: 22.530 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:46:52,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 89.697 -8103.6 9830.9 -17935 -17935 0.00029525 0.00032383 0.00034288 2.8416e+05 2024-05-10 05:47:29,527 INFO [main.py:798]
{rank 0/128} MD step = 279500 step time: 00:00:00.318543 Performance: 22.532 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:47:54,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 88.723 -8195.9 9724.1 -17920 -17920 0.00019049 0.00020001 0.00040002 2.8426e+05 2024-05-10 05:48:32,538 INFO [main.py:798]
{rank 0/128} MD step = 279600 step time: 00:00:00.359787 Performance: 22.533 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:48:56,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 89.205 -8058.2 9777 -17835 -17835 0.00041907 0.00030478 0.00041907 2.844e+05 2024-05-10 05:49:33,178 INFO [main.py:798]
{rank 0/128} MD step = 279700 step time: 00:00:00.371049 Performance: 22.535 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:50:03,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279700 55940 89.26 -8049.9 9783 -17833 -17833 0.00021906 0.00028573 0.00041907 2.8452e+05 2024-05-10 05:50:40,201 INFO [main.py:798]
{rank 0/128} MD step = 279800 step time: 00:00:00.338745 Performance: 22.536 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:51:07,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279800 55960 90.628 -7859.7 9932.9 -17793 -17793 0.00033335 0.00026668 0.00034288 2.8461e+05 2024-05-10 05:51:42,907 INFO [main.py:798]
{rank 0/128} MD step = 279900 step time: 00:00:00.291946 Performance: 22.538 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:52:18,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279900 55980 90.521 -7808.8 9921.2 -17730 -17730 0.00036193 0.00030478 0.00030478 2.8472e+05 2024-05-10 05:52:51,492 INFO [main.py:798]
{rank 0/128} MD step = 280000 step time: 00:00:00.377110 Performance: 22.538 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:53:24,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 89.433 -8075.3 9801.9 -17877 -17877 0.00041907 0.00049527 0.00040002 2.8481e+05 2024-05-10 05:54:02,855 INFO [main.py:798]
{rank 0/128} MD step = 280100 step time: 00:00:00.393524 Performance: 22.539 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:54:27,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280100 56020 90.831 -7963 9955.2 -17918 -17918 0.00011429 0.00041907 0.00041907 2.8492e+05 2024-05-10 05:55:03,096 INFO [main.py:798]
{rank 0/128} MD step = 280200 step time: 00:00:00.349179 Performance: 22.541 ns/day 1.065 hours/ns 1.304 steps/s 2024-05-10 05:55:23,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280200 56040 91.467 -7818.4 10025 -17843 -17843 0.00038097 0.00010477 0.00040002 2.8502e+05 2024-05-10 05:55:58,556 INFO [main.py:798]
{rank 0/128} MD step = 280300 step time: 00:00:00.368768 Performance: 22.543 ns/day 1.065 hours/ns 1.305 steps/s 2024-05-10 05:56:20,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280300 56060 90.242 -7998.2 9890.7 -17889 -17889 0.00022858 0.00045717 0.00045241 2.8514e+05 2024-05-10 05:56:54,269 INFO [main.py:798]
{rank 0/128} MD step = 280400 step time: 00:00:00.320890 Performance: 22.545 ns/day 1.065 hours/ns 1.305 steps/s 2024-05-10 05:57:13,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280400 56080 91.368 -7797.3 10014 -17811 -17811 0.00038097 0.00041907 0.00037145 2.8523e+05 2024-05-10 05:57:47,100 INFO [main.py:798]
{rank 0/128} MD step = 280500 step time: 00:00:00.336367 Performance: 22.548 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-10 05:58:04,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 90.445 -8057.8 9912.9 -17971 -17971 8.5719e-05 0.00022858 0.00036193 2.8535e+05 2024-05-10 05:58:38,273 INFO [main.py:798]
{rank 0/128} MD step = 280600 step time: 00:00:00.348650 Performance: 22.550 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-10 05:58:56,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280600 56120 89.505 -8166.8 9809.9 -17977 -17977 0.00011429 0.00029525 0.00041907 2.8544e+05 2024-05-10 05:59:28,138 INFO [main.py:798]
{rank 0/128} MD step = 280700 step time: 00:00:00.344929 Performance: 22.553 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-10 05:59:54,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280700 56140 90.474 -7851 9916.1 -17767 -17767 0.00022858 0.00040002 0.00040955 2.8556e+05 2024-05-10 06:00:29,769 INFO [main.py:798]
{rank 0/128} MD step = 280800 step time: 00:00:00.435220 Performance: 22.555 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-10 06:00:53,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280800 56160 89.168 -8086.2 9773 -17859 -17859 0.00030478 0.00014287 0.00036193 2.8565e+05 2024-05-10 06:01:34,756 INFO [main.py:798]
{rank 0/128} MD step = 280900 step time: 00:00:00.333231 Performance: 22.556 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-10 06:01:52,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280900 56180 90.492 -7795.6 9918 -17714 -17714 0.00019049 0.00026668 0.00036193 2.8578e+05 2024-05-10 06:02:26,262 INFO [main.py:798]
{rank 0/128} MD step = 281000 step time: 00:00:00.308041 Performance: 22.559 ns/day 1.064 hours/ns 1.305 steps/s 2024-05-10 06:02:41,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 89.698 -7904 9831 -17735 -17735 0.00031907 0.00019049 0.00033335 2.8587e+05 2024-05-10 06:03:16,150 INFO [main.py:798]
{rank 0/128} MD step = 281100 step time: 00:00:00.317925 Performance: 22.561 ns/day 1.064 hours/ns 1.306 steps/s 2024-05-10 06:03:46,237 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281100 56220 89.939 -7968.3 9857.4 -17826 -17826 0.00047622 0.00025716 0.0004905 2.8597e+05 2024-05-10 06:04:18,421 INFO [main.py:798]
{rank 0/128} MD step = 281200 step time: 00:00:00.299156 Performance: 22.563 ns/day 1.064 hours/ns 1.306 steps/s 2024-05-10 06:04:37,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 90.279 -7860.6 9894.7 -17755 -17755 0.00026668 0.00032859 0.00038097 2.8608e+05 2024-05-10 06:05:12,136 INFO [main.py:798]
{rank 0/128} MD step = 281300 step time: 00:00:00.398095 Performance: 22.565 ns/day 1.064 hours/ns 1.306 steps/s 2024-05-10 06:05:43,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281300 56260 90.003 -7884.9 9864.5 -17749 -17749 0.00022858 0.00046669 0.00030478 2.8619e+05 2024-05-10 06:06:21,146 INFO [main.py:798]
{rank 0/128} MD step = 281400 step time: 00:00:00.472070 Performance: 22.566 ns/day 1.064 hours/ns 1.306 steps/s 2024-05-10 06:06:33,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281400 56280 89.11 -7977.6 9766.6 -17744 -17744 0.00030478 0.0003524 0.00039526 2.863e+05 2024-05-10 06:07:18,100 INFO [main.py:798]
{rank 0/128} MD step = 281500 step time: 00:00:00.340441 Performance: 22.568 ns/day 1.063 hours/ns 1.306 steps/s 2024-05-10 06:07:33,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 90.502 -7938.9 9919.1 -17858 -17858 0.00038097 0.00034288 0.00045717 2.8645e+05 2024-05-10 06:08:07,565 INFO [main.py:798]
{rank 0/128} MD step = 281600 step time: 00:00:00.349823 Performance: 22.571 ns/day 1.063 hours/ns 1.306 steps/s 2024-05-10 06:08:40,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 89.687 -7964.8 9829.8 -17795 -17795 0.00041907 0.00010477 0.00034288 2.8656e+05 2024-05-10 06:09:15,973 INFO [main.py:798]
{rank 0/128} MD step = 281700 step time: 00:00:00.289001 Performance: 22.572 ns/day 1.063 hours/ns 1.306 steps/s 2024-05-10 06:09:30,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281700 56340 90.886 -7881 9961.2 -17842 -17842 0.00037145 0.00038097 0.00045717 2.8666e+05 2024-05-10 06:10:04,275 INFO [main.py:798]
{rank 0/128} MD step = 281800 step time: 00:00:00.290013 Performance: 22.575 ns/day 1.063 hours/ns 1.306 steps/s 2024-05-10 06:10:29,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281800 56360 89.677 -7891.3 9828.7 -17720 -17720 0.00023811 0.00041907 0.00040002 2.8679e+05 2024-05-10 06:11:05,899 INFO [main.py:798]
{rank 0/128} MD step = 281900 step time: 00:00:00.354942 Performance: 22.576 ns/day 1.063 hours/ns 1.306 steps/s 2024-05-10 06:11:21,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 90.138 -7892 9879.2 -17771 -17771 0.00027621 0.00030478 0.00043812 2.8688e+05 2024-05-10 06:11:58,052 INFO [main.py:798]
{rank 0/128} MD step = 282000 step time: 00:00:00.373756 Performance: 22.579 ns/day 1.063 hours/ns 1.307 steps/s 2024-05-10 06:12:21,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 88.588 -8070.7 9709.3 -17780 -17780 0.00022858 0.00036193 0.00036193 2.8697e+05 2024-05-10 06:13:00,047 INFO [main.py:798]
{rank 0/128} MD step = 282100 step time: 00:00:00.365599 Performance: 22.580 ns/day 1.063 hours/ns 1.307 steps/s 2024-05-10 06:13:19,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282100 56420 89.987 -7917.8 9862.6 -17780 -17780 0.00038097 0.00026668 0.00034288 2.8704e+05 2024-05-10 06:13:57,925 INFO [main.py:798]
{rank 0/128} MD step = 282200 step time: 00:00:00.363690 Performance: 22.582 ns/day 1.063 hours/ns 1.307 steps/s 2024-05-10 06:14:18,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282200 56440 89.771 -7793.8 9839 -17633 -17633 0.00019049 0.00045717 0.00045717 2.8722e+05 2024-05-10 06:14:56,967 INFO [main.py:798]
{rank 0/128} MD step = 282300 step time: 00:00:00.298165 Performance: 22.584 ns/day 1.063 hours/ns 1.307 steps/s 2024-05-10 06:15:10,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282300 56460 89.988 -7875.5 9862.8 -17738 -17738 0.00036193 0.00036193 0.00026668 2.8726e+05 2024-05-10 06:15:45,992 INFO [main.py:798]
{rank 0/128} MD step = 282400 step time: 00:00:00.326407 Performance: 22.587 ns/day 1.063 hours/ns 1.307 steps/s 2024-05-10 06:16:10,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282400 56480 91.048 -7682.6 9979 -17662 -17662 0.00041907 0.00038097 0.00040002 2.8738e+05 2024-05-10 06:16:48,350 INFO [main.py:798]
{rank 0/128} MD step = 282500 step time: 00:00:00.341398 Performance: 22.589 ns/day 1.062 hours/ns 1.307 steps/s 2024-05-10 06:17:06,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282500 56500 89.199 -8096.1 9776.4 -17872 -17872 0.00028573 0.00034288 0.00034288 2.8748e+05 2024-05-10 06:17:41,459 INFO [main.py:798]
{rank 0/128} MD step = 282600 step time: 00:00:00.382836 Performance: 22.591 ns/day 1.062 hours/ns 1.307 steps/s 2024-05-10 06:18:35,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282600 56520 90.239 -7693.5 9890.3 -17584 -17584 0.00026668 0.00034288 0.00038097 2.8756e+05 2024-05-10 06:19:07,637 INFO [main.py:798]
{rank 0/128} MD step = 282700 step time: 00:00:00.349607 Performance: 22.590 ns/day 1.062 hours/ns 1.307 steps/s 2024-05-10 06:19:28,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 91.137 -7750.8 9988.8 -17740 -17740 0.00017144 0.00017144 0.00043812 2.8763e+05 2024-05-10 06:20:00,614 INFO [main.py:798]
{rank 0/128} MD step = 282800 step time: 00:00:00.337540 Performance: 22.592 ns/day 1.062 hours/ns 1.307 steps/s 2024-05-10 06:20:14,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 90.689 -7788.2 9939.6 -17728 -17728 0.00030478 0.00020954 0.00060956 2.8776e+05 2024-05-10 06:20:50,815 INFO [main.py:798]
{rank 0/128} MD step = 282900 step time: 00:00:00.326419 Performance: 22.595 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-10 06:21:04,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282900 56580 87.775 -8150.2 9620.2 -17770 -17770 0.00015239 0.00030478 0.00041907 2.8786e+05 2024-05-10 06:21:44,728 INFO [main.py:798]
{rank 0/128} MD step = 283000 step time: 00:00:00.294559 Performance: 22.597 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-10 06:22:03,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283000 56600 91.45 -7678 10023 -17701 -17701 0.00032383 0.0004286 0.00033811 2.8799e+05 2024-05-10 06:22:37,312 INFO [main.py:798]
{rank 0/128} MD step = 283100 step time: 00:00:00.291308 Performance: 22.600 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-10 06:23:08,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283100 56620 89.8 -7755.7 9842.2 -17598 -17598 0.00019049 0.00026668 0.00038097 2.8809e+05 2024-05-10 06:23:40,719 INFO [main.py:798]
{rank 0/128} MD step = 283200 step time: 00:00:00.328722 Performance: 22.601 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-10 06:24:08,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283200 56640 89.113 -8046.6 9766.9 -17813 -17813 0.00015239 0.00040002 0.00045717 2.8817e+05 2024-05-10 06:24:40,633 INFO [main.py:798]
{rank 0/128} MD step = 283300 step time: 00:00:00.303021 Performance: 22.603 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-10 06:25:01,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283300 56660 90.148 -8000.9 9880.4 -17881 -17881 0.00041907 0.00030478 0.0003143 2.8826e+05 2024-05-10 06:25:31,958 INFO [main.py:798]
{rank 0/128} MD step = 283400 step time: 00:00:00.318688 Performance: 22.606 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-10 06:25:56,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283400 56680 89.939 -7823.9 9857.4 -17681 -17681 0.00032383 0.00045717 0.00033335 2.8841e+05 2024-05-10 06:26:29,331 INFO [main.py:798]
{rank 0/128} MD step = 283500 step time: 00:00:00.380557 Performance: 22.608 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-10 06:26:56,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 88.722 -7962.3 9724 -17686 -17686 0.00038097 0.00030478 0.00041907 2.8848e+05 2024-05-10 06:27:35,465 INFO [main.py:798]
{rank 0/128} MD step = 283600 step time: 00:00:00.401166 Performance: 22.609 ns/day 1.062 hours/ns 1.308 steps/s 2024-05-10 06:27:51,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283600 56720 89.535 -7756.7 9813.2 -17570 -17570 0.00038097 0.00030478 0.00022858 2.8859e+05 2024-05-10 06:28:26,265 INFO [main.py:798]
{rank 0/128} MD step = 283700 step time: 00:00:00.434466 Performance: 22.611 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-10 06:28:43,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283700 56740 89.459 -7822.4 9804.8 -17627 -17627 5.7146e-05 0.00026668 0.00049527 2.887e+05 2024-05-10 06:29:17,702 INFO [main.py:798]
{rank 0/128} MD step = 283800 step time: 00:00:00.404247 Performance: 22.614 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-10 06:29:35,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283800 56760 89.875 -7701.1 9850.4 -17551 -17551 0.00024763 0.00052384 0.00041907 2.8877e+05 2024-05-10 06:30:05,639 INFO [main.py:798]
{rank 0/128} MD step = 283900 step time: 00:00:00.365734 Performance: 22.617 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-10 06:30:36,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283900 56780 91.808 -7333.5 10062 -17396 -17396 0.00022858 0.00028573 0.00032383 2.8892e+05 2024-05-10 06:31:07,307 INFO [main.py:798]
{rank 0/128} MD step = 284000 step time: 00:00:00.337118 Performance: 22.619 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-10 06:31:27,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284000 56800 90.668 -7691.4 9937.4 -17629 -17629 0.00026668 0.00026668 0.00045717 2.8901e+05 2024-05-10 06:32:05,192 INFO [main.py:798]
{rank 0/128} MD step = 284100 step time: 00:00:00.332519 Performance: 22.620 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-10 06:32:26,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284100 56820 89.835 -7790.4 9846.1 -17636 -17636 0.00013334 0.00024763 0.00038097 2.8913e+05 2024-05-10 06:33:02,580 INFO [main.py:798]
{rank 0/128} MD step = 284200 step time: 00:00:00.399289 Performance: 22.622 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-10 06:33:14,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284200 56840 90.184 -7708.9 9884.3 -17593 -17593 0.00011429 0.00041907 0.00022382 2.8921e+05 2024-05-10 06:33:52,565 INFO [main.py:798]
{rank 0/128} MD step = 284300 step time: 00:00:00.389713 Performance: 22.625 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-10 06:34:11,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284300 56860 90.055 -7736.6 9870.1 -17607 -17607 0.00033335 0.00027144 0.00047622 2.8933e+05 2024-05-10 06:34:48,056 INFO [main.py:798]
{rank 0/128} MD step = 284400 step time: 00:00:00.385730 Performance: 22.627 ns/day 1.061 hours/ns 1.309 steps/s 2024-05-10 06:35:03,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284400 56880 90.219 -7800.6 9888.1 -17689 -17689 0.00026192 0.00028573 0.00056194 2.8945e+05 2024-05-10 06:35:38,145 INFO [main.py:798]
{rank 0/128} MD step = 284500 step time: 00:00:00.398956 Performance: 22.630 ns/day 1.061 hours/ns 1.310 steps/s 2024-05-10 06:35:55,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 89.056 -7849.6 9760.6 -17610 -17610 0.00032383 0.00025716 0.00034288 2.8959e+05 2024-05-10 06:36:26,108 INFO [main.py:798]
{rank 0/128} MD step = 284600 step time: 00:00:00.364289 Performance: 22.633 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-10 06:36:41,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 89.646 -7939.5 9825.3 -17765 -17765 0.00038097 0.0003524 0.00056194 2.8968e+05 2024-05-10 06:37:17,447 INFO [main.py:798]
{rank 0/128} MD step = 284700 step time: 00:00:00.362514 Performance: 22.636 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-10 06:37:36,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284700 56940 90.494 -7884.3 9918.2 -17803 -17803 0.00020954 0.00026668 0.00038097 2.8977e+05 2024-05-10 06:38:05,235 INFO [main.py:798]
{rank 0/128} MD step = 284800 step time: 00:00:00.337514 Performance: 22.639 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-10 06:38:35,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 89.341 -7903.3 9791.9 -17695 -17695 0.00022858 0.00022858 0.00043812 2.899e+05 2024-05-10 06:39:08,212 INFO [main.py:798]
{rank 0/128} MD step = 284900 step time: 00:00:00.341062 Performance: 22.640 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-10 06:39:26,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284900 56980 88.706 -7824 9722.2 -17546 -17546 0.00028573 0.00041907 0.00049527 2.9001e+05 2024-05-10 06:39:55,801 INFO [main.py:798]
{rank 0/128} MD step = 285000 step time: 00:00:00.277753 Performance: 22.643 ns/day 1.060 hours/ns 1.310 steps/s 2024-05-10 06:40:09,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 89.492 -7780.8 9808.4 -17589 -17589 0.00036193 0.00018096 0.00040478 2.9011e+05 2024-05-10 06:40:45,326 INFO [main.py:798]
{rank 0/128} MD step = 285100 step time: 00:00:00.296629 Performance: 22.646 ns/day 1.060 hours/ns 1.311 steps/s 2024-05-10 06:41:01,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 90.86 -7519.2 9958.4 -17478 -17478 0.00026668 7.6195e-05 0.00041907 2.9024e+05 2024-05-10 06:41:34,483 INFO [main.py:798]
{rank 0/128} MD step = 285200 step time: 00:00:00.291714 Performance: 22.649 ns/day 1.060 hours/ns 1.311 steps/s 2024-05-10 06:41:54,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285200 57040 91.25 -7406.6 10001 -17408 -17408 0.00034288 0.00030478 0.00038097 2.9033e+05 2024-05-10 06:42:30,149 INFO [main.py:798]
{rank 0/128} MD step = 285300 step time: 00:00:00.288473 Performance: 22.651 ns/day 1.060 hours/ns 1.311 steps/s 2024-05-10 06:42:47,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285300 57060 90.339 -7533.7 9901.2 -17435 -17435 0.00036193 0.00045717 0.00057146 2.9046e+05 2024-05-10 06:43:22,350 INFO [main.py:798]
{rank 0/128} MD step = 285400 step time: 00:00:00.305585 Performance: 22.653 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 06:43:39,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285400 57080 90.582 -7601.1 9927.9 -17529 -17529 0.00032383 0.00038097 0.00055241 2.9056e+05 2024-05-10 06:44:14,476 INFO [main.py:798]
{rank 0/128} MD step = 285500 step time: 00:00:00.306027 Performance: 22.656 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 06:44:32,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 90.708 -7462.4 9941.7 -17404 -17404 0.00050479 0.00026668 0.00034288 2.9068e+05 2024-05-10 06:45:08,198 INFO [main.py:798]
{rank 0/128} MD step = 285600 step time: 00:00:00.313998 Performance: 22.658 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 06:45:48,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285600 57120 88.488 -7751.6 9698.4 -17450 -17450 0.00038097 0.00034288 0.00026668 2.9082e+05 2024-05-10 06:46:18,552 INFO [main.py:798]
{rank 0/128} MD step = 285700 step time: 00:00:00.334483 Performance: 22.659 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 06:46:45,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 90.432 -7518.6 9911.5 -17430 -17430 0.00026668 0.00038097 0.00034288 2.9095e+05 2024-05-10 06:47:18,247 INFO [main.py:798]
{rank 0/128} MD step = 285800 step time: 00:00:00.376478 Performance: 22.660 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 06:47:34,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285800 57160 89.471 -7582.8 9806.1 -17389 -17389 0.00019049 0.00026668 0.00028573 2.9103e+05 2024-05-10 06:48:05,306 INFO [main.py:798]
{rank 0/128} MD step = 285900 step time: 00:00:00.365518 Performance: 22.664 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 06:48:21,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285900 57180 90.495 -7444.8 9918.3 -17363 -17363 7.6195e-05 0.00028573 0.00057146 2.9112e+05 2024-05-10 06:48:52,532 INFO [main.py:798]
{rank 0/128} MD step = 286000 step time: 00:00:00.283862 Performance: 22.667 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 06:49:17,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286000 57200 90.326 -7394.1 9899.8 -17294 -17294 0.00022858 0.00034288 0.00049527 2.9125e+05 2024-05-10 06:49:52,863 INFO [main.py:798]
{rank 0/128} MD step = 286100 step time: 00:00:00.408061 Performance: 22.668 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 06:50:06,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286100 57220 90.792 -7470 9950.9 -17421 -17421 0.00038097 0.00030478 0.00034288 2.9137e+05 2024-05-10 06:50:44,261 INFO [main.py:798]
{rank 0/128} MD step = 286200 step time: 00:00:00.417595 Performance: 22.671 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 06:51:10,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286200 57240 89.777 -7557.9 9839.6 -17398 -17398 0.00024763 0.00015239 0.00041907 2.9145e+05 2024-05-10 06:51:44,837 INFO [main.py:798]
{rank 0/128} MD step = 286300 step time: 00:00:00.266012 Performance: 22.672 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 06:51:58,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 90.09 -7626.7 9874 -17501 -17501 3.8097e-05 0.00023811 0.00049527 2.9153e+05 2024-05-10 06:52:44,374 INFO [main.py:798]
{rank 0/128} MD step = 286400 step time: 00:00:00.284468 Performance: 22.674 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-10 06:53:02,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286400 57280 89.007 -7658 9755.3 -17413 -17413 0.00030478 0.00017144 0.00059051 2.9166e+05 2024-05-10 06:53:35,383 INFO [main.py:798]
{rank 0/128} MD step = 286500 step time: 00:00:00.419441 Performance: 22.677 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-10 06:54:06,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 90.056 -7693.6 9870.3 -17564 -17564 0.00026668 0.00027621 0.00045717 2.9174e+05 2024-05-10 06:54:43,240 INFO [main.py:798]
{rank 0/128} MD step = 286600 step time: 00:00:00.361816 Performance: 22.678 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-10 06:55:05,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286600 57320 90.43 -7594.8 9911.2 -17506 -17506 9.5243e-05 0.00053336 0.0003524 2.9185e+05 2024-05-10 06:55:41,805 INFO [main.py:798]
{rank 0/128} MD step = 286700 step time: 00:00:00.402001 Performance: 22.679 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-10 06:55:55,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286700 57340 90.072 -7618.8 9872 -17491 -17491 0.00022858 0.00024763 0.00028573 2.9193e+05 2024-05-10 06:56:37,340 INFO [main.py:798]
{rank 0/128} MD step = 286800 step time: 00:00:00.403677 Performance: 22.682 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 06:56:53,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286800 57360 90.733 -7395 9944.5 -17339 -17339 0.0002524 0.00030478 0.00053336 2.9201e+05 2024-05-10 06:57:27,610 INFO [main.py:798]
{rank 0/128} MD step = 286900 step time: 00:00:00.371810 Performance: 22.684 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 06:57:48,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286900 57380 90.391 -7434.4 9907 -17341 -17341 0.00044764 0.00028573 0.00049527 2.9213e+05 2024-05-10 06:58:27,049 INFO [main.py:798]
{rank 0/128} MD step = 287000 step time: 00:00:00.353393 Performance: 22.686 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 06:58:44,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 90.124 -7391.4 9877.7 -17269 -17269 0.00012382 0.00025716 0.00045717 2.9223e+05 2024-05-10 06:59:18,236 INFO [main.py:798]
{rank 0/128} MD step = 287100 step time: 00:00:00.367287 Performance: 22.689 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 06:59:48,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287100 57420 90.541 -7539.2 9923.4 -17463 -17463 0.00027144 0.00022858 0.00041907 2.9229e+05 2024-05-10 07:00:26,739 INFO [main.py:798]
{rank 0/128} MD step = 287200 step time: 00:00:00.341151 Performance: 22.689 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 07:00:47,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287200 57440 91.043 -7397.1 9978.5 -17376 -17376 0.00030478 0.00036193 0.00038097 2.924e+05 2024-05-10 07:01:21,874 INFO [main.py:798]
{rank 0/128} MD step = 287300 step time: 00:00:00.375249 Performance: 22.692 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 07:01:45,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 89.367 -7630 9794.7 -17425 -17425 0.00047622 0.00024763 0.00033335 2.9252e+05 2024-05-10 07:02:21,020 INFO [main.py:798]
{rank 0/128} MD step = 287400 step time: 00:00:00.342004 Performance: 22.693 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 07:02:35,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287400 57480 89.835 -7629 9846 -17475 -17475 0.00032383 0.00047622 0.00026668 2.926e+05 2024-05-10 07:03:07,205 INFO [main.py:798]
{rank 0/128} MD step = 287500 step time: 00:00:00.389351 Performance: 22.696 ns/day 1.057 hours/ns 1.313 steps/s 2024-05-10 07:03:21,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287500 57500 89.131 -7507.4 9768.8 -17276 -17276 0.00026668 0.00028573 0.00022858 2.9272e+05 2024-05-10 07:04:03,962 INFO [main.py:798]
{rank 0/128} MD step = 287600 step time: 00:00:00.364114 Performance: 22.698 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 07:04:36,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287600 57520 89.462 -7527.1 9805.1 -17332 -17332 0.00038097 0.0003905 0.0003524 2.9283e+05 2024-05-10 07:05:08,551 INFO [main.py:798]
{rank 0/128} MD step = 287700 step time: 00:00:00.366199 Performance: 22.700 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 07:05:25,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287700 57540 90.301 -7328.9 9897.1 -17226 -17226 0.00045717 0.00026668 0.00036193 2.9295e+05 2024-05-10 07:06:02,182 INFO [main.py:798]
{rank 0/128} MD step = 287800 step time: 00:00:00.359110 Performance: 22.702 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 07:06:18,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287800 57560 90.188 -7325.4 9884.7 -17210 -17210 0.00041907 0.00040002 0.00045717 2.9303e+05 2024-05-10 07:06:49,579 INFO [main.py:798]
{rank 0/128} MD step = 287900 step time: 00:00:00.344125 Performance: 22.705 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 07:07:15,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287900 57580 89.138 -7458.1 9769.6 -17228 -17228 0.00024763 0.00020001 0.00051431 2.9313e+05 2024-05-10 07:07:49,459 INFO [main.py:798]
{rank 0/128} MD step = 288000 step time: 00:00:00.307372 Performance: 22.707 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 07:08:03,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 89.976 -7441.7 9861.5 -17303 -17303 0.00030478 0.00026668 0.00051431 2.9318e+05 2024-05-10 07:08:35,554 INFO [main.py:798]
{rank 0/128} MD step = 288100 step time: 00:00:00.277600 Performance: 22.710 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 07:08:56,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 90.906 -7264.6 9963.4 -17228 -17228 0.00028573 0.00038097 0.00030478 2.9331e+05 2024-05-10 07:09:31,606 INFO [main.py:798]
{rank 0/128} MD step = 288200 step time: 00:00:00.285819 Performance: 22.712 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 07:09:47,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288200 57640 88.778 -7533.9 9730.2 -17264 -17264 0.00030478 0.00040002 0.00051431 2.9336e+05 2024-05-10 07:10:25,016 INFO [main.py:798]
{rank 0/128} MD step = 288300 step time: 00:00:00.290139 Performance: 22.714 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 07:10:42,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 90.637 -7380.4 9933.9 -17314 -17314 0.00024763 0.00045717 0.00043336 2.9346e+05 2024-05-10 07:11:15,897 INFO [main.py:798]
{rank 0/128} MD step = 288400 step time: 00:00:00.294037 Performance: 22.717 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:11:42,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288400 57680 89.504 -7418.4 9809.7 -17228 -17228 0.00034288 0.0003143 0.00049527 2.9357e+05 2024-05-10 07:12:15,445 INFO [main.py:798]
{rank 0/128} MD step = 288500 step time: 00:00:00.323148 Performance: 22.719 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:12:30,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 90.541 -7354.3 9923.5 -17278 -17278 0.00032383 0.00047622 0.00027621 2.937e+05 2024-05-10 07:13:02,659 INFO [main.py:798]
{rank 0/128} MD step = 288600 step time: 00:00:00.316902 Performance: 22.721 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:13:24,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288600 57720 90.795 -7471.6 9951.3 -17423 -17423 0.00033335 0.00024763 0.00045717 2.9379e+05 2024-05-10 07:13:59,165 INFO [main.py:798]
{rank 0/128} MD step = 288700 step time: 00:00:00.280953 Performance: 22.724 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:14:36,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288700 57740 90.612 -7481.2 9931.2 -17412 -17412 0.00038097 0.00028573 0.00045717 2.9384e+05 2024-05-10 07:15:09,057 INFO [main.py:798]
{rank 0/128} MD step = 288800 step time: 00:00:00.356980 Performance: 22.724 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:15:52,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 89.768 -7669.9 9838.7 -17509 -17509 0.00022858 0.00041907 0.00049527 2.9396e+05 2024-05-10 07:16:30,430 INFO [main.py:798]
{rank 0/128} MD step = 288900 step time: 00:00:00.339608 Performance: 22.724 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:16:47,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288900 57780 90.036 -7546 9868.1 -17414 -17414 0.00028573 0.00011429 0.00037145 2.9407e+05 2024-05-10 07:17:21,481 INFO [main.py:798]
{rank 0/128} MD step = 289000 step time: 00:00:00.387449 Performance: 22.726 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:17:45,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 90.275 -7434.2 9894.2 -17328 -17328 0.00028573 0.00032383 0.00022858 2.9416e+05 2024-05-10 07:18:19,113 INFO [main.py:798]
{rank 0/128} MD step = 289100 step time: 00:00:00.360436 Performance: 22.728 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:18:36,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289100 57820 90.206 -7428.1 9886.7 -17315 -17315 0.00053336 0.00022858 0.00021906 2.9426e+05 2024-05-10 07:19:06,379 INFO [main.py:798]
{rank 0/128} MD step = 289200 step time: 00:00:00.335896 Performance: 22.731 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 07:19:21,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289200 57840 89.704 -7561.9 9831.6 -17394 -17394 0.00030478 0.00026668 0.00030478 2.9436e+05 2024-05-10 07:19:55,191 INFO [main.py:798]
{rank 0/128} MD step = 289300 step time: 00:00:00.376178 Performance: 22.734 ns/day 1.056 hours/ns 1.316 steps/s 2024-05-10 07:20:13,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289300 57860 90.413 -7513.5 9909.3 -17423 -17423 0.00041907 0.00034288 0.00041907 2.9445e+05 2024-05-10 07:20:47,709 INFO [main.py:798]
{rank 0/128} MD step = 289400 step time: 00:00:00.327599 Performance: 22.736 ns/day 1.056 hours/ns 1.316 steps/s 2024-05-10 07:21:08,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289400 57880 89.339 -7565.7 9791.6 -17357 -17357 0.00045717 0.00050479 0.00030478 2.9457e+05 2024-05-10 07:21:40,993 INFO [main.py:798]
{rank 0/128} MD step = 289500 step time: 00:00:00.327606 Performance: 22.739 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 07:21:53,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 89.709 -7420.4 9832.3 -17253 -17253 0.00028573 0.00032383 0.00038097 2.9468e+05 2024-05-10 07:22:28,145 INFO [main.py:798]
{rank 0/128} MD step = 289600 step time: 00:00:00.308128 Performance: 22.742 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 07:22:44,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289600 57920 89.503 -7525.5 9809.6 -17335 -17335 0.00022858 0.00045717 0.00026668 2.9477e+05 2024-05-10 07:23:17,134 INFO [main.py:798]
{rank 0/128} MD step = 289700 step time: 00:00:00.261859 Performance: 22.744 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 07:23:44,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289700 57940 89.244 -7747.5 9781.3 -17529 -17529 0.00028573 0.00022858 0.00055241 2.9483e+05 2024-05-10 07:24:19,682 INFO [main.py:798]
{rank 0/128} MD step = 289800 step time: 00:00:00.330786 Performance: 22.746 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 07:24:33,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 89.98 -7506.4 9861.9 -17368 -17368 0.0003524 0.00024763 0.00036193 2.9497e+05 2024-05-10 07:25:12,636 INFO [main.py:798]
{rank 0/128} MD step = 289900 step time: 00:00:00.277120 Performance: 22.748 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 07:25:28,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289900 57980 89.88 -7416.7 9850.9 -17268 -17268 0.00030478 0.00032383 0.00032383 2.9508e+05 2024-05-10 07:26:09,768 INFO [main.py:798]
{rank 0/128} MD step = 290000 step time: 00:00:00.317175 Performance: 22.750 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 07:27:46,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 90.243 -7361.1 9890.7 -17252 -17252 0.00022858 0.00037621 0.00030478 2.9517e+05 2024-05-10 07:28:19,884 INFO [main.py:798]
{rank 0/128} MD step = 290100 step time: 00:00:00.307387 Performance: 22.745 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 07:28:40,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290100 58020 89.238 -7644.1 9780.6 -17425 -17425 0.00041907 0.00040955 0.00045717 2.9526e+05 2024-05-10 07:29:15,908 INFO [main.py:798]
{rank 0/128} MD step = 290200 step time: 00:00:00.397239 Performance: 22.747 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 07:29:32,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290200 58040 90.186 -7554.1 9884.5 -17439 -17439 0.00026668 0.00026668 0.00053336 2.9534e+05 2024-05-10 07:30:06,706 INFO [main.py:798]
{rank 0/128} MD step = 290300 step time: 00:00:00.343653 Performance: 22.749 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 07:30:20,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290300 58060 90.797 -7447.6 9951.5 -17399 -17399 0.00043812 0.00038097 0.00015239 2.9545e+05 2024-05-10 07:30:52,930 INFO [main.py:798]
{rank 0/128} MD step = 290400 step time: 00:00:00.317421 Performance: 22.752 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 07:31:13,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290400 58080 91.021 -7398.4 9976.1 -17374 -17374 0.00045717 0.00022858 0.00034288 2.9558e+05 2024-05-10 07:31:47,667 INFO [main.py:798]
{rank 0/128} MD step = 290500 step time: 00:00:00.354853 Performance: 22.754 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 07:32:02,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 90.142 -7523.3 9879.7 -17403 -17403 0.00022858 0.00040002 0.00048098 2.9567e+05 2024-05-10 07:32:36,122 INFO [main.py:798]
{rank 0/128} MD step = 290600 step time: 00:00:00.356598 Performance: 22.757 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 07:32:54,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290600 58120 90.166 -7670.4 9882.3 -17553 -17553 0.00040002 0.00038097 0.00040955 2.9577e+05 2024-05-10 07:33:30,974 INFO [main.py:798]
{rank 0/128} MD step = 290700 step time: 00:00:00.379174 Performance: 22.759 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 07:34:04,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290700 58140 89.088 -7721.8 9764.1 -17486 -17486 0.00026192 0.00030478 0.00036193 2.9587e+05 2024-05-10 07:34:41,948 INFO [main.py:798]
{rank 0/128} MD step = 290800 step time: 00:00:00.326743 Performance: 22.760 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 07:35:00,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 90.583 -7597.2 9928 -17525 -17525 0.00036193 0.00032383 0.0004286 2.96e+05 2024-05-10 07:35:31,330 INFO [main.py:798]
{rank 0/128} MD step = 290900 step time: 00:00:00.356971 Performance: 22.763 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 07:35:59,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290900 58180 89.99 -7833.8 9863 -17697 -17697 0.0003905 0.00022858 0.00046669 2.9606e+05 2024-05-10 07:36:33,639 INFO [main.py:798]
{rank 0/128} MD step = 291000 step time: 00:00:00.383011 Performance: 22.764 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 07:36:49,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 90.018 -7739.8 9866.1 -17606 -17606 0.00026668 0.00026668 0.0003905 2.9619e+05 2024-05-10 07:37:24,393 INFO [main.py:798]
{rank 0/128} MD step = 291100 step time: 00:00:00.387242 Performance: 22.767 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:37:43,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291100 58220 89.038 -7861.1 9758.6 -17620 -17620 0.00019049 0.00038097 0.00038097 2.9631e+05 2024-05-10 07:38:11,634 INFO [main.py:798]
{rank 0/128} MD step = 291200 step time: 00:00:00.290521 Performance: 22.770 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:38:40,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291200 58240 89.582 -7857 9818.3 -17675 -17675 0.00026668 0.00041907 0.00038097 2.9641e+05 2024-05-10 07:39:11,114 INFO [main.py:798]
{rank 0/128} MD step = 291300 step time: 00:00:00.343081 Performance: 22.771 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:39:51,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291300 58260 89.176 -8124.4 9773.8 -17898 -17898 0.00028573 0.00053336 0.00046193 2.9649e+05 2024-05-10 07:40:22,763 INFO [main.py:798]
{rank 0/128} MD step = 291400 step time: 00:00:00.307923 Performance: 22.772 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:41:52,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291400 58280 89.225 -8010.8 9779.2 -17790 -17790 0.00040002 0.00034288 0.00043812 2.966e+05 2024-05-10 07:42:32,086 INFO [main.py:798]
{rank 0/128} MD step = 291500 step time: 00:00:00.383953 Performance: 22.766 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 07:43:04,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 90.818 -7741.6 9953.8 -17695 -17695 0.00034288 0.00041907 0.00032383 2.9672e+05 2024-05-10 07:43:38,028 INFO [main.py:798]
{rank 0/128} MD step = 291600 step time: 00:00:00.291492 Performance: 22.767 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:43:57,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291600 58320 90.161 -7783.5 9881.7 -17665 -17665 0.00026668 0.00027621 0.00034288 2.9685e+05 2024-05-10 07:44:30,330 INFO [main.py:798]
{rank 0/128} MD step = 291700 step time: 00:00:00.307090 Performance: 22.770 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:44:53,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 90.219 -7822.4 9888.2 -17711 -17711 0.00038097 0.00036193 0.00053336 2.9693e+05 2024-05-10 07:45:27,001 INFO [main.py:798]
{rank 0/128} MD step = 291800 step time: 00:00:00.282560 Performance: 22.772 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:46:04,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291800 58360 90.635 -7842 9933.7 -17776 -17776 0.00038097 0.00026668 0.00038097 2.9701e+05 2024-05-10 07:46:39,579 INFO [main.py:798]
{rank 0/128} MD step = 291900 step time: 00:00:00.374363 Performance: 22.772 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:46:55,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291900 58380 88.591 -8138.4 9709.7 -17848 -17848 0.00028097 0.00026668 0.00036193 2.971e+05 2024-05-10 07:47:27,916 INFO [main.py:798]
{rank 0/128} MD step = 292000 step time: 00:00:00.300060 Performance: 22.775 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:47:44,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 88.166 -8130.7 9663.2 -17794 -17794 0.00045717 0.00028573 0.00045717 2.972e+05 2024-05-10 07:48:16,695 INFO [main.py:798]
{rank 0/128} MD step = 292100 step time: 00:00:00.323434 Performance: 22.778 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:48:35,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292100 58420 90.449 -7814.5 9913.3 -17728 -17728 0.00038097 0.00030478 0.00030478 2.9736e+05 2024-05-10 07:49:07,173 INFO [main.py:798]
{rank 0/128} MD step = 292200 step time: 00:00:00.275502 Performance: 22.780 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 07:49:25,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 90.346 -7892 9902 -17794 -17794 0.00040002 0.00024763 0.00032383 2.9745e+05 2024-05-10 07:49:59,615 INFO [main.py:798]
{rank 0/128} MD step = 292300 step time: 00:00:00.321703 Performance: 22.783 ns/day 1.053 hours/ns 1.318 steps/s 2024-05-10 07:50:23,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292300 58460 90.545 -7954.7 9923.8 -17878 -17878 0.00040002 0.00019049 0.00049527 2.9759e+05 2024-05-10 07:51:02,181 INFO [main.py:798]
{rank 0/128} MD step = 292400 step time: 00:00:00.319448 Performance: 22.784 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 07:51:19,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292400 58480 88.998 -8126.9 9754.3 -17881 -17881 0.00025716 0.00030478 0.0003143 2.977e+05 2024-05-10 07:51:53,110 INFO [main.py:798]
{rank 0/128} MD step = 292500 step time: 00:00:00.323711 Performance: 22.787 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 07:52:11,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 89.847 -8015.6 9847.3 -17863 -17863 0.00028573 7.6195e-05 0.00041907 2.9784e+05 2024-05-10 07:52:44,011 INFO [main.py:798]
{rank 0/128} MD step = 292600 step time: 00:00:00.325083 Performance: 22.789 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 07:53:03,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292600 58520 90.201 -7955.1 9886.1 -17841 -17841 0.00029525 0.00029525 0.00053336 2.9793e+05 2024-05-10 07:53:35,602 INFO [main.py:798]
{rank 0/128} MD step = 292700 step time: 00:00:00.379982 Performance: 22.792 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 07:53:48,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292700 58540 90.37 -8022.4 9904.6 -17927 -17927 0.00034288 0.00055241 0.00043812 2.9804e+05 2024-05-10 07:54:21,720 INFO [main.py:798]
{rank 0/128} MD step = 292800 step time: 00:00:00.321652 Performance: 22.795 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 07:54:42,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292800 58560 91.164 -7868 9991.6 -17860 -17860 0.00028573 0.00048574 0.00055241 2.9816e+05 2024-05-10 07:55:15,476 INFO [main.py:798]
{rank 0/128} MD step = 292900 step time: 00:00:00.299811 Performance: 22.797 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 07:55:29,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292900 58580 90.586 -7855.6 9928.3 -17784 -17784 0.00030478 0.00024763 0.00046669 2.9827e+05 2024-05-10 07:56:04,950 INFO [main.py:798]
{rank 0/128} MD step = 293000 step time: 00:00:00.353850 Performance: 22.800 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 07:56:21,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 89.614 -7931.5 9821.8 -17753 -17753 0.00019049 0.00020954 0.00038097 2.9841e+05 2024-05-10 07:57:02,680 INFO [main.py:798]
{rank 0/128} MD step = 293100 step time: 00:00:00.320059 Performance: 22.802 ns/day 1.053 hours/ns 1.320 steps/s 2024-05-10 07:57:26,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293100 58620 89.675 -8000.5 9828.4 -17829 -17829 0.00030478 0.00019049 0.00045717 2.9851e+05 2024-05-10 07:58:05,606 INFO [main.py:798]
{rank 0/128} MD step = 293200 step time: 00:00:00.320961 Performance: 22.803 ns/day 1.053 hours/ns 1.320 steps/s 2024-05-10 07:58:25,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293200 58640 91.226 -7752.7 9998.5 -17751 -17751 0.00047622 0.00034288 0.00053336 2.9859e+05 2024-05-10 07:59:04,045 INFO [main.py:798]
{rank 0/128} MD step = 293300 step time: 00:00:00.322253 Performance: 22.805 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 07:59:24,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 91.425 -7660.4 10020 -17681 -17681 0.00048574 0.00022858 0.00035716 2.9869e+05 2024-05-10 08:00:02,477 INFO [main.py:798]
{rank 0/128} MD step = 293400 step time: 00:00:00.317521 Performance: 22.806 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 08:00:22,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293400 58680 89.926 -7713.2 9856 -17569 -17569 0.00019049 0.00020954 0.00024763 2.9878e+05 2024-05-10 08:00:59,876 INFO [main.py:798]
{rank 0/128} MD step = 293500 step time: 00:00:00.298639 Performance: 22.808 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 08:01:16,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293500 58700 90.428 -7778.3 9911.1 -17689 -17689 0.00049527 4.7622e-05 0.00038097 2.9887e+05 2024-05-10 08:01:50,258 INFO [main.py:798]
{rank 0/128} MD step = 293600 step time: 00:00:00.309000 Performance: 22.811 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 08:02:18,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293600 58720 90.388 -7791.8 9906.6 -17698 -17698 0.00032383 0.00026668 0.00055241 2.9898e+05 2024-05-10 08:02:56,730 INFO [main.py:798]
{rank 0/128} MD step = 293700 step time: 00:00:00.281354 Performance: 22.812 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 08:03:22,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293700 58740 90.973 -7600.6 9970.8 -17571 -17571 0.00026668 0.00020954 0.00036193 2.9911e+05 2024-05-10 08:03:57,489 INFO [main.py:798]
{rank 0/128} MD step = 293800 step time: 00:00:00.289723 Performance: 22.813 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 08:04:23,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293800 58760 91.326 -7738.6 10009 -17748 -17748 0.00028573 0.00027144 0.0003143 2.9919e+05 2024-05-10 08:04:57,941 INFO [main.py:798]
{rank 0/128} MD step = 293900 step time: 00:00:00.308657 Performance: 22.815 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 08:05:13,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293900 58780 89.699 -7904.6 9831.1 -17736 -17736 0.00036193 0.00015239 0.00051431 2.9932e+05 2024-05-10 08:05:48,392 INFO [main.py:798]
{rank 0/128} MD step = 294000 step time: 00:00:00.300149 Performance: 22.818 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 08:06:04,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 89.089 -7883.7 9764.2 -17648 -17648 0.00022858 0.00030954 0.00026668 2.9943e+05 2024-05-10 08:06:40,632 INFO [main.py:798]
{rank 0/128} MD step = 294100 step time: 00:00:00.369138 Performance: 22.820 ns/day 1.052 hours/ns 1.321 steps/s 2024-05-10 08:06:59,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294100 58820 89.24 -7969.2 9780.8 -17750 -17750 0.00045717 0.00020001 0.00039526 2.9956e+05 2024-05-10 08:07:33,322 INFO [main.py:798]
{rank 0/128} MD step = 294200 step time: 00:00:00.307259 Performance: 22.822 ns/day 1.052 hours/ns 1.321 steps/s 2024-05-10 08:07:51,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294200 58840 90.229 -7787.7 9889.3 -17677 -17677 0.00015239 0.00032383 0.00040002 2.9971e+05 2024-05-10 08:08:21,617 INFO [main.py:798]
{rank 0/128} MD step = 294300 step time: 00:00:00.305434 Performance: 22.825 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 08:09:02,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294300 58860 89.879 -7856.1 9850.9 -17707 -17707 0.00034288 0.00022858 0.00032383 2.9977e+05 2024-05-10 08:09:37,031 INFO [main.py:798]
{rank 0/128} MD step = 294400 step time: 00:00:00.402030 Performance: 22.825 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 08:10:36,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294400 58880 90.192 -7975.1 9885.2 -17860 -17860 0.00022858 0.0003524 0.0003905 2.9986e+05 2024-05-10 08:11:13,249 INFO [main.py:798]
{rank 0/128} MD step = 294500 step time: 00:00:00.379044 Performance: 22.823 ns/day 1.052 hours/ns 1.321 steps/s 2024-05-10 08:11:27,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294500 58900 88.668 -8003.7 9718.1 -17722 -17722 0.00024763 0.00030478 0.0003524 2.9999e+05 2024-05-10 08:12:00,912 INFO [main.py:798]
{rank 0/128} MD step = 294600 step time: 00:00:00.301785 Performance: 22.826 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 08:12:19,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294600 58920 88.478 -8095.6 9697.3 -17793 -17793 0.00033335 0.00030478 0.00028573 3.0008e+05 2024-05-10 08:12:52,146 INFO [main.py:798]
{rank 0/128} MD step = 294700 step time: 00:00:00.294701 Performance: 22.828 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 08:13:12,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294700 58940 90.556 -7864.9 9925 -17790 -17790 0.00026668 0.00030478 0.00041907 3.0017e+05 2024-05-10 08:13:45,230 INFO [main.py:798]
{rank 0/128} MD step = 294800 step time: 00:00:00.316100 Performance: 22.831 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 08:13:58,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294800 58960 90.026 -7799.2 9866.9 -17666 -17666 0.00019049 0.00026668 0.00049527 3.0031e+05 2024-05-10 08:14:32,593 INFO [main.py:798]
{rank 0/128} MD step = 294900 step time: 00:00:00.323612 Performance: 22.834 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 08:14:50,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 89.553 -7821 9815.1 -17636 -17636 0.00040478 0.00022858 0.00041907 3.0043e+05 2024-05-10 08:15:22,133 INFO [main.py:798]
{rank 0/128} MD step = 295000 step time: 00:00:00.325677 Performance: 22.836 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 08:15:40,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 90.01 -7799.5 9865.2 -17665 -17665 0.00040002 0.00024763 0.00030478 3.0051e+05 2024-05-10 08:16:16,363 INFO [main.py:798]
{rank 0/128} MD step = 295100 step time: 00:00:00.344168 Performance: 22.838 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 08:16:42,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295100 59020 90.087 -7747 9873.6 -17621 -17621 0.00034288 0.00015239 0.00057146 3.0061e+05 2024-05-10 08:17:13,645 INFO [main.py:798]
{rank 0/128} MD step = 295200 step time: 00:00:00.341925 Performance: 22.840 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 08:17:47,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295200 59040 91.641 -7484.1 10044 -17528 -17528 0.00045717 0.00020954 0.00053336 3.0073e+05 2024-05-10 08:18:22,200 INFO [main.py:798]
{rank 0/128} MD step = 295300 step time: 00:00:00.386899 Performance: 22.841 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 08:18:38,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295300 59060 90.827 -7595.7 9954.7 -17550 -17550 0.00038097 0.00019049 0.00059051 3.0084e+05 2024-05-10 08:19:12,594 INFO [main.py:798]
{rank 0/128} MD step = 295400 step time: 00:00:00.358857 Performance: 22.844 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 08:19:27,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 88.83 -7705.6 9735.8 -17441 -17441 0.00012382 0.00026668 0.00041907 3.0098e+05 2024-05-10 08:20:00,328 INFO [main.py:798]
{rank 0/128} MD step = 295500 step time: 00:00:00.287079 Performance: 22.847 ns/day 1.050 hours/ns 1.322 steps/s 2024-05-10 08:20:25,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295500 59100 91.134 -7533.3 9988.4 -17522 -17522 0.00028573 0.00026668 0.00040002 3.0109e+05 2024-05-10 08:20:55,959 INFO [main.py:798]
{rank 0/128} MD step = 295600 step time: 00:00:00.273738 Performance: 22.849 ns/day 1.050 hours/ns 1.322 steps/s 2024-05-10 08:21:11,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295600 59120 90.083 -7602.9 9873.2 -17476 -17476 0.00017144 0.00034288 0.00047622 3.012e+05 2024-05-10 08:21:45,533 INFO [main.py:798]
{rank 0/128} MD step = 295700 step time: 00:00:00.278154 Performance: 22.851 ns/day 1.050 hours/ns 1.322 steps/s 2024-05-10 08:22:06,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 90.692 -7538.5 9940 -17479 -17479 0.00034288 0.00018572 0.00037145 3.0127e+05 2024-05-10 08:22:36,998 INFO [main.py:798]
{rank 0/128} MD step = 295800 step time: 00:00:00.285642 Performance: 22.854 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 08:22:54,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295800 59160 90.544 -7528.8 9923.7 -17453 -17453 0.00022858 0.00041907 0.00047622 3.0137e+05 2024-05-10 08:23:23,466 INFO [main.py:798]
{rank 0/128} MD step = 295900 step time: 00:00:00.322331 Performance: 22.857 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 08:23:40,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 89.437 -7625.8 9802.4 -17428 -17428 0.00045717 0.00030478 0.00044764 3.015e+05 2024-05-10 08:24:12,414 INFO [main.py:798]
{rank 0/128} MD step = 296000 step time: 00:00:00.280163 Performance: 22.859 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 08:24:26,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296000 59200 89.043 -7938.1 9759.2 -17697 -17697 0.00010477 0.00011429 0.00040955 3.0154e+05 2024-05-10 08:25:02,249 INFO [main.py:798]
{rank 0/128} MD step = 296100 step time: 00:00:00.291624 Performance: 22.862 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 08:25:19,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296100 59220 89.195 -7672.9 9775.9 -17449 -17449 0.00047622 0.0004286 0.00036193 3.0167e+05 2024-05-10 08:25:51,797 INFO [main.py:798]
{rank 0/128} MD step = 296200 step time: 00:00:00.441044 Performance: 22.865 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 08:26:10,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296200 59240 90.793 -7660.5 9951 -17612 -17612 0.00032383 0.00028573 0.00049527 3.0177e+05 2024-05-10 08:26:43,729 INFO [main.py:798]
{rank 0/128} MD step = 296300 step time: 00:00:00.424862 Performance: 22.867 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 08:27:11,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296300 59260 89.105 -7775.4 9766.1 -17541 -17541 0.00041907 0.00024763 0.00054289 3.0188e+05 2024-05-10 08:27:42,550 INFO [main.py:798]
{rank 0/128} MD step = 296400 step time: 00:00:00.379091 Performance: 22.869 ns/day 1.049 hours/ns 1.323 steps/s 2024-05-10 08:28:03,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296400 59280 89.037 -7719.8 9758.5 -17478 -17478 0.00041907 0.00026668 0.00051431 3.0201e+05 2024-05-10 08:28:33,578 INFO [main.py:798]
{rank 0/128} MD step = 296500 step time: 00:00:00.342725 Performance: 22.871 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:28:59,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 89.2 -7810 9776.4 -17586 -17586 0.00038097 0.00038097 0.00038097 3.0211e+05 2024-05-10 08:29:32,039 INFO [main.py:798]
{rank 0/128} MD step = 296600 step time: 00:00:00.360099 Performance: 22.873 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:29:53,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296600 59320 89.962 -7781.3 9860 -17641 -17641 0.00038097 0.00045717 0.00045717 3.0223e+05 2024-05-10 08:30:26,395 INFO [main.py:798]
{rank 0/128} MD step = 296700 step time: 00:00:00.338985 Performance: 22.875 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:30:42,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296700 59340 91.343 -7701.8 10011 -17713 -17713 0.00030478 0.00043812 0.00034288 3.0234e+05 2024-05-10 08:31:15,431 INFO [main.py:798]
{rank 0/128} MD step = 296800 step time: 00:00:00.354384 Performance: 22.878 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:31:31,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296800 59360 88.981 -7988.5 9752.4 -17741 -17741 0.0003524 0.00030478 0.00044764 3.024e+05 2024-05-10 08:32:06,414 INFO [main.py:798]
{rank 0/128} MD step = 296900 step time: 00:00:00.405095 Performance: 22.880 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:32:30,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296900 59380 90.567 -7682.5 9926.3 -17609 -17609 0.00026668 0.00034288 0.00049527 3.0255e+05 2024-05-10 08:33:02,344 INFO [main.py:798]
{rank 0/128} MD step = 297000 step time: 00:00:00.324922 Performance: 22.882 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:33:21,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 89.417 -7689.1 9800.2 -17489 -17489 0.00025716 0.00040002 0.00047622 3.0265e+05 2024-05-10 08:33:54,472 INFO [main.py:798]
{rank 0/128} MD step = 297100 step time: 00:00:00.386688 Performance: 22.885 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:34:17,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297100 59420 90.487 -7758.2 9917.5 -17676 -17676 0.00037145 0.00037145 0.00051431 3.0278e+05 2024-05-10 08:34:49,924 INFO [main.py:798]
{rank 0/128} MD step = 297200 step time: 00:00:00.301294 Performance: 22.887 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:35:22,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297200 59440 89.773 -7565.9 9839.2 -17405 -17405 0.00026668 0.00024763 0.00055241 3.0289e+05 2024-05-10 08:36:01,395 INFO [main.py:798]
{rank 0/128} MD step = 297300 step time: 00:00:00.292006 Performance: 22.887 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 08:36:19,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297300 59460 90.244 -7649.2 9890.9 -17540 -17540 0.00030478 0.00022858 0.00049527 3.0297e+05 2024-05-10 08:36:54,158 INFO [main.py:798]
{rank 0/128} MD step = 297400 step time: 00:00:00.356179 Performance: 22.890 ns/day 1.049 hours/ns 1.325 steps/s 2024-05-10 08:37:24,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297400 59480 90.139 -7643 9879.3 -17522 -17522 0.00041907 0.00030478 0.00055241 3.0308e+05 2024-05-10 08:37:58,554 INFO [main.py:798]
{rank 0/128} MD step = 297500 step time: 00:00:00.373104 Performance: 22.891 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 08:38:23,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 90.646 -7574.6 9934.9 -17510 -17510 0.00026668 0.00015239 0.00028573 3.032e+05 2024-05-10 08:38:59,382 INFO [main.py:798]
{rank 0/128} MD step = 297600 step time: 00:00:00.383932 Performance: 22.892 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 08:39:13,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297600 59520 88.028 -7806.6 9648 -17455 -17455 0.0003143 0.00021906 0.00040002 3.0335e+05 2024-05-10 08:39:48,438 INFO [main.py:798]
{rank 0/128} MD step = 297700 step time: 00:00:00.374451 Performance: 22.895 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 08:40:12,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297700 59540 91.282 -7259.5 10005 -17264 -17264 0.00034288 0.00021906 0.00029049 3.0346e+05 2024-05-10 08:40:42,831 INFO [main.py:798]
{rank 0/128} MD step = 297800 step time: 00:00:00.385393 Performance: 22.897 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 08:40:58,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297800 59560 90.001 -7466.1 9864.3 -17330 -17330 0.00022858 0.00040002 0.00046669 3.0356e+05 2024-05-10 08:41:27,496 INFO [main.py:798]
{rank 0/128} MD step = 297900 step time: 00:00:00.384083 Performance: 22.900 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 08:41:54,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297900 59580 88.801 -7511.7 9732.7 -17244 -17244 0.00028573 0.00029525 0.00019049 3.0366e+05 2024-05-10 08:42:25,475 INFO [main.py:798]
{rank 0/128} MD step = 298000 step time: 00:00:00.373039 Performance: 22.902 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 08:42:40,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 90.645 -7338 9934.8 -17273 -17273 0.00024763 0.00034288 0.0003524 3.0381e+05 2024-05-10 08:43:13,342 INFO [main.py:798]
{rank 0/128} MD step = 298100 step time: 00:00:00.414272 Performance: 22.905 ns/day 1.048 hours/ns 1.326 steps/s 2024-05-10 08:43:26,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298100 59620 88.771 -7652.6 9729.4 -17382 -17382 0.00024763 0.00033335 0.00032383 3.0387e+05 2024-05-10 08:44:00,996 INFO [main.py:798]
{rank 0/128} MD step = 298200 step time: 00:00:00.287763 Performance: 22.908 ns/day 1.048 hours/ns 1.326 steps/s 2024-05-10 08:44:17,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298200 59640 91.072 -7520.6 9981.6 -17502 -17502 0.00038097 0.00020001 0.00049527 3.0399e+05 2024-05-10 08:44:52,481 INFO [main.py:798]
{rank 0/128} MD step = 298300 step time: 00:00:00.266663 Performance: 22.910 ns/day 1.048 hours/ns 1.326 steps/s 2024-05-10 08:45:11,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 90.965 -7370.4 9969.9 -17340 -17340 0.00032383 0.00027621 0.00047622 3.0413e+05 2024-05-10 08:45:48,008 INFO [main.py:798]
{rank 0/128} MD step = 298400 step time: 00:00:00.293481 Performance: 22.912 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 08:46:11,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 91.059 -7398.8 9980.2 -17379 -17379 0.00049527 0.00020954 0.00045717 3.0423e+05 2024-05-10 08:46:45,865 INFO [main.py:798]
{rank 0/128} MD step = 298500 step time: 00:00:00.292388 Performance: 22.914 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 08:47:19,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 90.57 -7345.3 9926.6 -17272 -17272 0.00036193 0.00038097 0.00024763 3.0434e+05 2024-05-10 08:47:54,617 INFO [main.py:798]
{rank 0/128} MD step = 298600 step time: 00:00:00.283785 Performance: 22.915 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 08:48:17,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 90.297 -7440.1 9896.7 -17337 -17337 0.0003524 0.0003524 0.00053336 3.0445e+05 2024-05-10 08:48:50,355 INFO [main.py:798]
{rank 0/128} MD step = 298700 step time: 00:00:00.270370 Performance: 22.917 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 08:49:08,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298700 59740 90.852 -7390.9 9957.5 -17348 -17348 0.00040955 0.00026668 0.00041907 3.0454e+05 2024-05-10 08:49:43,158 INFO [main.py:798]
{rank 0/128} MD step = 298800 step time: 00:00:00.289546 Performance: 22.919 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 08:50:05,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298800 59760 88.783 -7581 9730.8 -17312 -17312 0.00041907 0.00034288 0.00036193 3.0468e+05 2024-05-10 08:50:40,570 INFO [main.py:798]
{rank 0/128} MD step = 298900 step time: 00:00:00.361346 Performance: 22.921 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 08:50:57,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298900 59780 89.034 -7509.3 9758.2 -17268 -17268 0.00030478 0.00028573 0.00045241 3.0478e+05 2024-05-10 08:51:30,563 INFO [main.py:798]
{rank 0/128} MD step = 299000 step time: 00:00:00.277038 Performance: 22.923 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 08:51:52,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 88.65 -7582.2 9716.1 -17298 -17298 0.00045717 0.00024763 0.00038097 3.0485e+05 2024-05-10 08:52:24,049 INFO [main.py:798]
{rank 0/128} MD step = 299100 step time: 00:00:00.324978 Performance: 22.925 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 08:52:36,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 90.964 -7264.3 9969.8 -17234 -17234 0.00038097 0.00032145 0.00036193 3.0495e+05 2024-05-10 08:53:09,832 INFO [main.py:798]
{rank 0/128} MD step = 299200 step time: 00:00:00.265136 Performance: 22.928 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 08:53:32,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299200 59840 90.381 -7391.4 9905.9 -17297 -17297 0.00032383 0.00026668 0.00041907 3.0506e+05 2024-05-10 08:54:05,388 INFO [main.py:798]
{rank 0/128} MD step = 299300 step time: 00:00:00.266689 Performance: 22.930 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 08:54:22,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299300 59860 90.362 -7496.7 9903.8 -17400 -17400 0.00028573 0.00025716 0.00034764 3.0517e+05 2024-05-10 08:54:59,252 INFO [main.py:798]
{rank 0/128} MD step = 299400 step time: 00:00:00.280856 Performance: 22.933 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 08:55:31,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299400 59880 89.399 -7536.5 9798.2 -17335 -17335 0.00045717 0.00022858 0.00040002 3.0527e+05 2024-05-10 08:56:04,096 INFO [main.py:798]
{rank 0/128} MD step = 299500 step time: 00:00:00.272256 Performance: 22.934 ns/day 1.046 hours/ns 1.327 steps/s 2024-05-10 08:56:20,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299500 59900 89.328 -7419.9 9790.5 -17210 -17210 0.00030478 0.00024763 0.00045717 3.0536e+05 2024-05-10 08:56:55,096 INFO [main.py:798]
{rank 0/128} MD step = 299600 step time: 00:00:00.265033 Performance: 22.936 ns/day 1.046 hours/ns 1.327 steps/s 2024-05-10 08:57:16,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299600 59920 90.85 -7437.9 9957.3 -17395 -17395 0.00015239 0.00028573 0.00040002 3.0546e+05 2024-05-10 08:58:01,937 INFO [main.py:798]
{rank 0/128} MD step = 299700 step time: 00:00:00.274264 Performance: 22.937 ns/day 1.046 hours/ns 1.327 steps/s 2024-05-10 08:58:19,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299700 59940 89.191 -7386 9775.5 -17161 -17161 0.00041907 0.00011429 0.00046669 3.0553e+05 2024-05-10 08:58:57,272 INFO [main.py:798]
{rank 0/128} MD step = 299800 step time: 00:00:00.301351 Performance: 22.939 ns/day 1.046 hours/ns 1.327 steps/s 2024-05-10 08:59:10,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299800 59960 88.677 -7478.3 9719.1 -17197 -17197 0.00030478 0.00011429 0.00034288 3.0564e+05 2024-05-10 08:59:46,174 INFO [main.py:798]
{rank 0/128} MD step = 299900 step time: 00:00:00.376123 Performance: 22.942 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 08:59:57,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299900 59980 89.806 -7347.9 9842.9 -17191 -17191 0.00032383 0.00032383 0.00045717 3.0574e+05 2024-05-10 09:00:35,890 INFO [main.py:798]
{rank 0/128} MD step = 300000 step time: 00:00:00.390434 Performance: 22.944 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:00:53,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 90.221 -7131.1 9888.3 -17019 -17019 0.00030478 0.00017144 0.00030478 3.0587e+05 2024-05-10 09:01:26,048 INFO [main.py:798]
{rank 0/128} MD step = 300100 step time: 00:00:00.319779 Performance: 22.947 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:01:41,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300100 60020 90.487 -7176.1 9917.5 -17094 -17094 0.00015239 0.00034288 0.00047622 3.0593e+05 2024-05-10 09:02:14,790 INFO [main.py:798]
{rank 0/128} MD step = 300200 step time: 00:00:00.359245 Performance: 22.950 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:03:40,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300200 60040 90.648 -7233.4 9935.2 -17169 -17169 0.00040478 0.00030478 0.00053336 3.0602e+05 2024-05-10 09:04:18,482 INFO [main.py:798]
{rank 0/128} MD step = 300300 step time: 00:00:00.366767 Performance: 22.945 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:04:36,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 88.81 -7518.6 9733.7 -17252 -17252 0.00041907 0.00043812 0.00036193 3.0612e+05 2024-05-10 09:05:11,162 INFO [main.py:798]
{rank 0/128} MD step = 300400 step time: 00:00:00.384053 Performance: 22.947 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:05:26,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300400 60080 90.185 -7389.1 9884.4 -17273 -17273 0.00026668 0.00045717 0.00047622 3.0623e+05 2024-05-10 09:05:53,957 INFO [main.py:798]
{rank 0/128} MD step = 300500 step time: 00:00:00.281701 Performance: 22.950 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:06:30,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 89.704 -7324.2 9831.6 -17156 -17156 0.00022858 0.00032383 0.00049527 3.0636e+05 2024-05-10 09:07:04,197 INFO [main.py:798]
{rank 0/128} MD step = 300600 step time: 00:00:00.324831 Performance: 22.951 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:07:32,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 91.261 -7093.5 10002 -17096 -17096 0.00026668 0.00029525 0.00043812 3.0644e+05 2024-05-10 09:08:06,054 INFO [main.py:798]
{rank 0/128} MD step = 300700 step time: 00:00:00.389024 Performance: 22.952 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:08:21,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300700 60140 91.36 -7085 10013 -17098 -17098 0.00040002 0.00034288 0.00027621 3.0658e+05 2024-05-10 09:08:55,281 INFO [main.py:798]
{rank 0/128} MD step = 300800 step time: 00:00:00.353039 Performance: 22.955 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 09:09:09,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 89.612 -7414.2 9821.6 -17236 -17236 0.00049527 0.00030478 0.00055241 3.0668e+05 2024-05-10 09:09:40,565 INFO [main.py:798]
{rank 0/128} MD step = 300900 step time: 00:00:00.313274 Performance: 22.958 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:10:07,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300900 60180 89.383 -7333.9 9796.5 -17130 -17130 0.00030478 0.00038097 0.00051431 3.0678e+05 2024-05-10 09:10:43,898 INFO [main.py:798]
{rank 0/128} MD step = 301000 step time: 00:00:00.344491 Performance: 22.959 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:11:11,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301000 60200 90.428 -7180.6 9911.1 -17092 -17092 0.00030478 0.00040002 0.00038097 3.0687e+05 2024-05-10 09:11:48,929 INFO [main.py:798]
{rank 0/128} MD step = 301100 step time: 00:00:00.348775 Performance: 22.960 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:12:04,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301100 60220 90.506 -7268.5 9919.5 -17188 -17188 0.00024763 0.00019049 0.00041907 3.0693e+05 2024-05-10 09:12:39,590 INFO [main.py:798]
{rank 0/128} MD step = 301200 step time: 00:00:00.381953 Performance: 22.963 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:12:56,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301200 60240 90.649 -7230.3 9935.3 -17166 -17166 0.00022858 0.0003905 0.00032383 3.0706e+05 2024-05-10 09:13:29,328 INFO [main.py:798]
{rank 0/128} MD step = 301300 step time: 00:00:00.394170 Performance: 22.965 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:13:42,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301300 60260 90.09 -7242.4 9874 -17116 -17116 0.00024763 0.00030478 0.00036193 3.0718e+05 2024-05-10 09:14:17,807 INFO [main.py:798]
{rank 0/128} MD step = 301400 step time: 00:00:00.364100 Performance: 22.968 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:14:35,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301400 60280 90.539 -7119.9 9923.2 -17043 -17043 0.00017144 0.00030478 0.00053336 3.0728e+05 2024-05-10 09:15:07,464 INFO [main.py:798]
{rank 0/128} MD step = 301500 step time: 00:00:00.339843 Performance: 22.971 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:15:26,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 89.945 -7281 9858.1 -17139 -17139 0.00015239 0.00013334 0.00047622 3.0739e+05 2024-05-10 09:15:56,949 INFO [main.py:798]
{rank 0/128} MD step = 301600 step time: 00:00:00.322815 Performance: 22.973 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:16:31,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 89.087 -7389.3 9764.1 -17153 -17153 0.00015239 0.00034288 0.00040002 3.0752e+05 2024-05-10 09:17:06,112 INFO [main.py:798]
{rank 0/128} MD step = 301700 step time: 00:00:00.330607 Performance: 22.974 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 09:17:19,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 90.341 -7186 9901.5 -17087 -17087 0.00030478 0.00026668 0.00051431 3.0761e+05 2024-05-10 09:17:57,383 INFO [main.py:798]
{rank 0/128} MD step = 301800 step time: 00:00:00.324064 Performance: 22.976 ns/day 1.045 hours/ns 1.330 steps/s 2024-05-10 09:18:22,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 90.913 -7037.8 9964.1 -17002 -17002 0.00034288 0.00037145 0.00053336 3.0774e+05 2024-05-10 09:18:55,532 INFO [main.py:798]
{rank 0/128} MD step = 301900 step time: 00:00:00.397004 Performance: 22.978 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 09:19:05,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301900 60380 89.486 -7191.1 9807.7 -16999 -16999 0.00017144 0.00034288 0.0004286 3.0783e+05 2024-05-10 09:19:39,878 INFO [main.py:798]
{rank 0/128} MD step = 302000 step time: 00:00:00.350927 Performance: 22.981 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 09:19:53,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 90.088 -7201.7 9873.7 -17075 -17075 0.00040955 0.00024763 0.00045717 3.0792e+05 2024-05-10 09:20:24,988 INFO [main.py:798]
{rank 0/128} MD step = 302100 step time: 00:00:00.355482 Performance: 22.984 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 09:20:48,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302100 60420 90.977 -7094.5 9971.2 -17066 -17066 0.00020001 0.00045717 0.00030478 3.0803e+05 2024-05-10 09:21:22,262 INFO [main.py:798]
{rank 0/128} MD step = 302200 step time: 00:00:00.395308 Performance: 22.986 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 09:21:49,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302200 60440 89.933 -7111.5 9856.8 -16968 -16968 0.00034288 0.00020954 0.0003905 3.0811e+05 2024-05-10 09:22:23,171 INFO [main.py:798]
{rank 0/128} MD step = 302300 step time: 00:00:00.423919 Performance: 22.987 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 09:22:41,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302300 60460 91.599 -7117.8 10039 -17157 -17157 0.00040002 0.00026668 0.00053336 3.0822e+05 2024-05-10 09:23:13,758 INFO [main.py:798]
{rank 0/128} MD step = 302400 step time: 00:00:00.361972 Performance: 22.990 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 09:23:44,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302400 60480 90.901 -7121.2 9962.8 -17084 -17084 0.00030478 0.00025716 0.00041907 3.0834e+05 2024-05-10 09:24:13,068 INFO [main.py:798]
{rank 0/128} MD step = 302500 step time: 00:00:00.346807 Performance: 22.991 ns/day 1.044 hours/ns 1.331 steps/s 2024-05-10 09:24:34,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 89.413 -7169.2 9799.8 -16969 -16969 0.00038097 0.0003905 0.00040955 3.0844e+05 2024-05-10 09:25:07,732 INFO [main.py:798]
{rank 0/128} MD step = 302600 step time: 00:00:00.433349 Performance: 22.993 ns/day 1.044 hours/ns 1.331 steps/s 2024-05-10 09:25:24,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 89.206 -7297.8 9777.1 -17075 -17075 0.00049527 0.00022858 0.00045717 3.0856e+05 2024-05-10 09:25:53,467 INFO [main.py:798]
{rank 0/128} MD step = 302700 step time: 00:00:00.333394 Performance: 22.996 ns/day 1.044 hours/ns 1.331 steps/s 2024-05-10 09:26:23,558 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302700 60540 89.706 -7298.8 9831.9 -17131 -17131 0.00037621 0.00032383 0.00044764 3.0869e+05 2024-05-10 09:26:51,705 INFO [main.py:798]
{rank 0/128} MD step = 302800 step time: 00:00:00.276905 Performance: 22.998 ns/day 1.044 hours/ns 1.331 steps/s 2024-05-10 09:27:13,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302800 60560 89.884 -7435 9851.4 -17286 -17286 0.00026668 0.00020954 0.00038097 3.088e+05 2024-05-10 09:27:45,675 INFO [main.py:798]
{rank 0/128} MD step = 302900 step time: 00:00:00.277296 Performance: 23.000 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 09:28:15,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302900 60580 88.797 -7526.1 9732.3 -17258 -17258 0.00030478 0.00040002 0.00030954 3.0892e+05 2024-05-10 09:28:46,454 INFO [main.py:798]
{rank 0/128} MD step = 303000 step time: 00:00:00.282302 Performance: 23.002 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 09:29:28,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 88.996 -7312.2 9754.1 -17066 -17066 0.00027144 0.00022858 0.0003905 3.0902e+05 2024-05-10 09:30:04,040 INFO [main.py:798]
{rank 0/128} MD step = 303100 step time: 00:00:00.278223 Performance: 23.001 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 09:30:24,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303100 60620 90.2 -7172.8 9886.1 -17059 -17059 0.00017144 0.00040002 0.00047622 3.0911e+05 2024-05-10 09:30:55,466 INFO [main.py:798]
{rank 0/128} MD step = 303200 step time: 00:00:00.283158 Performance: 23.004 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 09:31:44,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303200 60640 89.671 -7186.9 9828 -17015 -17015 0.0003524 0.0003905 0.00047622 3.092e+05 2024-05-10 09:32:15,664 INFO [main.py:798]
{rank 0/128} MD step = 303300 step time: 00:00:00.360131 Performance: 23.003 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 09:32:44,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303300 60660 90.927 -7148.3 9965.7 -17114 -17114 0.0003143 0.00020001 0.00041907 3.0933e+05 2024-05-10 09:33:15,640 INFO [main.py:798]
{rank 0/128} MD step = 303400 step time: 00:00:00.367867 Performance: 23.005 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 09:33:35,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303400 60680 91.352 -7202.2 10012 -17214 -17214 0.00020477 0.00037145 0.00028573 3.0942e+05 2024-05-10 09:34:11,816 INFO [main.py:798]
{rank 0/128} MD step = 303500 step time: 00:00:00.390951 Performance: 23.007 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 09:34:31,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 89.637 -7208.7 9824.3 -17033 -17033 0.0003905 0.00032859 0.00020954 3.0952e+05 2024-05-10 09:35:01,133 INFO [main.py:798]
{rank 0/128} MD step = 303600 step time: 00:00:00.299275 Performance: 23.009 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 09:35:28,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303600 60720 89.465 -7278 9805.5 -17084 -17084 0.00053336 0.0004286 0.0003524 3.0959e+05 2024-05-10 09:35:59,797 INFO [main.py:798]
{rank 0/128} MD step = 303700 step time: 00:00:00.314204 Performance: 23.011 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 09:36:22,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303700 60740 89.972 -7348.8 9861.1 -17210 -17210 0.00028573 0.00030478 0.00020954 3.0968e+05 2024-05-10 09:36:55,422 INFO [main.py:798]
{rank 0/128} MD step = 303800 step time: 00:00:00.357423 Performance: 23.013 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 09:37:29,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303800 60760 89.44 -7399.1 9802.7 -17202 -17202 0.00038097 0.00028573 0.00053336 3.0977e+05 2024-05-10 09:38:01,878 INFO [main.py:798]
{rank 0/128} MD step = 303900 step time: 00:00:00.434760 Performance: 23.014 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 09:38:21,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303900 60780 89.513 -7355.6 9810.7 -17166 -17166 0.00043812 0.00028573 0.00034288 3.0985e+05 2024-05-10 09:38:52,902 INFO [main.py:798]
{rank 0/128} MD step = 304000 step time: 00:00:00.344374 Performance: 23.016 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 09:39:15,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304000 60800 90.677 -7244.2 9938.3 -17182 -17182 0.00011429 0.0003143 0.00024763 3.0997e+05 2024-05-10 09:39:46,095 INFO [main.py:798]
{rank 0/128} MD step = 304100 step time: 00:00:00.315392 Performance: 23.019 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 09:40:07,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 89.405 -7424.4 9798.9 -17223 -17223 0.00034288 0.00032383 0.00034288 3.1009e+05 2024-05-10 09:40:41,627 INFO [main.py:798]
{rank 0/128} MD step = 304200 step time: 00:00:00.329062 Performance: 23.021 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 09:40:58,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304200 60840 90.132 -7309.8 9878.6 -17188 -17188 0.00057146 0.00026668 0.00046669 3.1018e+05 2024-05-10 09:41:39,523 INFO [main.py:798]
{rank 0/128} MD step = 304300 step time: 00:00:00.322441 Performance: 23.022 ns/day 1.042 hours/ns 1.332 steps/s 2024-05-10 09:41:58,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304300 60860 90.848 -7219.4 9957 -17176 -17176 0.00033335 0.00028573 0.00034288 3.1028e+05 2024-05-10 09:42:36,337 INFO [main.py:798]
{rank 0/128} MD step = 304400 step time: 00:00:00.414866 Performance: 23.024 ns/day 1.042 hours/ns 1.332 steps/s 2024-05-10 09:42:53,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304400 60880 90.545 -7215.8 9923.9 -17140 -17140 0.00034288 0.00047622 0.00038097 3.1035e+05 2024-05-10 09:43:26,883 INFO [main.py:798]
{rank 0/128} MD step = 304500 step time: 00:00:00.346703 Performance: 23.027 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:43:44,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304500 60900 89.235 -7357.4 9780.2 -17138 -17138 0.00033811 0.00027621 0.00041907 3.1047e+05 2024-05-10 09:44:14,258 INFO [main.py:798]
{rank 0/128} MD step = 304600 step time: 00:00:00.309726 Performance: 23.029 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:44:33,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304600 60920 90.551 -7298.1 9924.5 -17223 -17223 0.00043812 0.00038097 0.0003524 3.1054e+05 2024-05-10 09:45:05,293 INFO [main.py:798]
{rank 0/128} MD step = 304700 step time: 00:00:00.353291 Performance: 23.032 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:45:25,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304700 60940 91.38 -7109.8 10015 -17125 -17125 0.00024763 0.00047622 0.00050479 3.1066e+05 2024-05-10 09:45:59,057 INFO [main.py:798]
{rank 0/128} MD step = 304800 step time: 00:00:00.381788 Performance: 23.034 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:46:26,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304800 60960 90.512 -7183.7 9920.3 -17104 -17104 0.00022858 0.00036193 0.00057146 3.1077e+05 2024-05-10 09:47:01,566 INFO [main.py:798]
{rank 0/128} MD step = 304900 step time: 00:00:00.423889 Performance: 23.035 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:47:20,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 88.96 -7365.6 9750.2 -17116 -17116 0.00028573 0.00029525 0.00032383 3.1086e+05 2024-05-10 09:47:54,782 INFO [main.py:798]
{rank 0/128} MD step = 305000 step time: 00:00:00.376610 Performance: 23.037 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:48:19,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305000 61000 89.399 -7280.4 9798.3 -17079 -17079 0.00044764 0.00040002 0.00047622 3.1098e+05 2024-05-10 09:48:54,193 INFO [main.py:798]
{rank 0/128} MD step = 305100 step time: 00:00:00.365275 Performance: 23.039 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:49:11,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305100 61020 90.904 -7027.3 9963.2 -16991 -16991 0.00036193 0.00026668 0.00057146 3.1107e+05 2024-05-10 09:49:40,199 INFO [main.py:798]
{rank 0/128} MD step = 305200 step time: 00:00:00.299547 Performance: 23.042 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:50:07,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305200 61040 90.099 -7235.7 9874.9 -17111 -17111 0.00034288 0.00024763 0.00038097 3.1117e+05 2024-05-10 09:50:38,097 INFO [main.py:798]
{rank 0/128} MD step = 305300 step time: 00:00:00.347718 Performance: 23.044 ns/day 1.042 hours/ns 1.334 steps/s 2024-05-10 09:51:28,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305300 61060 89.815 -7332.3 9843.8 -17176 -17176 0.00038574 0.00045717 0.00047622 3.1126e+05 2024-05-10 09:52:07,297 INFO [main.py:798]
{rank 0/128} MD step = 305400 step time: 00:00:00.298239 Performance: 23.042 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 09:52:27,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305400 61080 90.67 -7071.6 9937.5 -17009 -17009 0.00028573 0.00020001 0.00023811 3.1141e+05 2024-05-10 09:53:01,121 INFO [main.py:798]
{rank 0/128} MD step = 305500 step time: 00:00:00.267047 Performance: 23.044 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 09:53:18,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305500 61100 89.464 -7273.1 9805.3 -17078 -17078 0.00022858 0.00025716 0.00051431 3.1148e+05 2024-05-10 09:53:52,886 INFO [main.py:798]
{rank 0/128} MD step = 305600 step time: 00:00:00.268948 Performance: 23.047 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 09:54:23,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305600 61120 89.23 -7270.3 9779.7 -17050 -17050 0.00030478 0.00040002 0.0004286 3.1158e+05 2024-05-10 09:54:57,677 INFO [main.py:798]
{rank 0/128} MD step = 305700 step time: 00:00:00.336127 Performance: 23.048 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 09:55:26,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305700 61140 90.454 -7206.7 9913.8 -17121 -17121 0.00034288 0.00026668 0.00034288 3.1169e+05 2024-05-10 09:56:02,186 INFO [main.py:798]
{rank 0/128} MD step = 305800 step time: 00:00:00.407517 Performance: 23.049 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 09:56:37,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305800 61160 90.913 -6994 9964.1 -16958 -16958 0.00019049 0.00034288 0.00049527 3.1181e+05 2024-05-10 09:57:12,729 INFO [main.py:798]
{rank 0/128} MD step = 305900 step time: 00:00:00.410298 Performance: 23.049 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 09:57:31,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 90.066 -7225.9 9871.4 -17097 -17097 0.00036193 0.00027621 0.00038097 3.1192e+05 2024-05-10 09:58:07,476 INFO [main.py:798]
{rank 0/128} MD step = 306000 step time: 00:00:00.345970 Performance: 23.051 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 09:58:26,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306000 61200 90.003 -7199.8 9864.5 -17064 -17064 0.00034288 0.00030478 0.00040002 3.1202e+05 2024-05-10 09:59:03,324 INFO [main.py:798]
{rank 0/128} MD step = 306100 step time: 00:00:00.358991 Performance: 23.053 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 09:59:35,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306100 61220 89.263 -7272.2 9783.3 -17055 -17055 0.00032383 0.00020954 0.00041907 3.1214e+05 2024-05-10 10:00:16,475 INFO [main.py:798]
{rank 0/128} MD step = 306200 step time: 00:00:00.309375 Performance: 23.053 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 10:00:34,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306200 61240 90.607 -7145.2 9930.7 -17076 -17076 0.00015239 0.0004286 0.00055241 3.1224e+05 2024-05-10 10:01:09,677 INFO [main.py:798]
{rank 0/128} MD step = 306300 step time: 00:00:00.302423 Performance: 23.055 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 10:01:27,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306300 61260 89.607 -7278.3 9821 -17099 -17099 0.00041907 0.00026668 0.00032383 3.1234e+05 2024-05-10 10:02:03,098 INFO [main.py:798]
{rank 0/128} MD step = 306400 step time: 00:00:00.315697 Performance: 23.058 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 10:02:26,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306400 61280 90.963 -7059.8 9969.6 -17029 -17029 0.00029525 0.00038097 0.00030478 3.1242e+05 2024-05-10 10:03:02,387 INFO [main.py:798]
{rank 0/128} MD step = 306500 step time: 00:00:00.402745 Performance: 23.059 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 10:03:22,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 88.764 -7433 9728.7 -17162 -17162 0.0002524 0.00019049 0.00030478 3.1249e+05 2024-05-10 10:03:56,843 INFO [main.py:798]
{rank 0/128} MD step = 306600 step time: 00:00:00.430397 Performance: 23.061 ns/day 1.041 hours/ns 1.335 steps/s 2024-05-10 10:04:24,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 90.483 -7199.3 9917.1 -17116 -17116 0.00030478 0.00052384 0.00054289 3.1258e+05 2024-05-10 10:04:54,824 INFO [main.py:798]
{rank 0/128} MD step = 306700 step time: 00:00:00.380688 Performance: 23.063 ns/day 1.041 hours/ns 1.335 steps/s 2024-05-10 10:05:17,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306700 61340 90.122 -7247.5 9877.5 -17125 -17125 0.00020954 0.00041907 0.00034288 3.127e+05 2024-05-10 10:05:51,123 INFO [main.py:798]
{rank 0/128} MD step = 306800 step time: 00:00:00.414260 Performance: 23.065 ns/day 1.041 hours/ns 1.335 steps/s 2024-05-10 10:06:08,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306800 61360 90.676 -7044.7 9938.2 -16983 -16983 0.00037145 0.00040002 0.00055241 3.1283e+05 2024-05-10 10:06:39,148 INFO [main.py:798]
{rank 0/128} MD step = 306900 step time: 00:00:00.401491 Performance: 23.067 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 10:06:59,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306900 61380 90.725 -7063.3 9943.5 -17007 -17007 0.00026668 0.00030478 0.00038097 3.1292e+05 2024-05-10 10:07:28,894 INFO [main.py:798]
{rank 0/128} MD step = 307000 step time: 00:00:00.397233 Performance: 23.070 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 10:08:07,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 90.806 -6965 9952.5 -16917 -16917 0.00028573 0.00022858 0.00032383 3.1306e+05 2024-05-10 10:08:38,365 INFO [main.py:798]
{rank 0/128} MD step = 307100 step time: 00:00:00.390042 Performance: 23.071 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 10:08:56,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307100 61420 89.37 -7102.8 9795.1 -16898 -16898 0.00028573 0.00026668 0.00047622 3.1316e+05 2024-05-10 10:09:27,123 INFO [main.py:798]
{rank 0/128} MD step = 307200 step time: 00:00:00.374414 Performance: 23.073 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 10:09:56,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307200 61440 90.105 -7103.4 9875.6 -16979 -16979 0.0003905 0.00024763 0.00049527 3.1326e+05 2024-05-10 10:10:30,876 INFO [main.py:798]
{rank 0/128} MD step = 307300 step time: 00:00:00.346250 Performance: 23.074 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 10:10:45,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307300 61460 90.263 -7229.5 9892.9 -17122 -17122 0.00041907 0.00029525 0.00036193 3.1333e+05 2024-05-10 10:11:18,392 INFO [main.py:798]
{rank 0/128} MD step = 307400 step time: 00:00:00.350261 Performance: 23.077 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 10:11:37,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 88.894 -7179 9742.8 -16922 -16922 0.00040002 0.00015715 0.00045717 3.1345e+05 2024-05-10 10:12:12,320 INFO [main.py:798]
{rank 0/128} MD step = 307500 step time: 00:00:00.345467 Performance: 23.079 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 10:12:29,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307500 61500 88.047 -7262.2 9650.1 -16912 -16912 0.00045717 0.0003143 0.00043812 3.1359e+05 2024-05-10 10:13:02,085 INFO [main.py:798]
{rank 0/128} MD step = 307600 step time: 00:00:00.337013 Performance: 23.082 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 10:13:16,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307600 61520 89.716 -6898.3 9833 -16731 -16731 0.00013334 0.00029525 0.00041907 3.1368e+05 2024-05-10 10:13:48,219 INFO [main.py:798]
{rank 0/128} MD step = 307700 step time: 00:00:00.346113 Performance: 23.085 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 10:14:05,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307700 61540 90.591 -6845 9928.9 -16774 -16774 0.00034288 0.00053336 0.0004286 3.1377e+05 2024-05-10 10:14:36,967 INFO [main.py:798]
{rank 0/128} MD step = 307800 step time: 00:00:00.343984 Performance: 23.087 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 10:15:03,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307800 61560 89.449 -7023.9 9803.7 -16828 -16828 0.00036193 0.00038097 0.00032383 3.1387e+05 2024-05-10 10:15:35,740 INFO [main.py:798]
{rank 0/128} MD step = 307900 step time: 00:00:00.418685 Performance: 23.089 ns/day 1.039 hours/ns 1.336 steps/s 2024-05-10 10:15:55,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307900 61580 89.234 -6960.8 9780.1 -16741 -16741 0.00038097 0.00026668 0.00038097 3.1395e+05 2024-05-10 10:16:25,916 INFO [main.py:798]
{rank 0/128} MD step = 308000 step time: 00:00:00.422203 Performance: 23.091 ns/day 1.039 hours/ns 1.336 steps/s 2024-05-10 10:16:55,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 90.111 -6624.5 9876.3 -16501 -16501 0.00024763 0.00033335 0.00030478 3.1407e+05 2024-05-10 10:17:21,711 INFO [main.py:798]
{rank 0/128} MD step = 308100 step time: 00:00:00.287592 Performance: 23.093 ns/day 1.039 hours/ns 1.336 steps/s 2024-05-10 10:17:37,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 88.942 -6956.7 9748.2 -16705 -16705 0.00041907 0.00022858 0.00038097 3.1414e+05 2024-05-10 10:18:08,680 INFO [main.py:798]
{rank 0/128} MD step = 308200 step time: 00:00:00.303921 Performance: 23.096 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:18:24,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308200 61640 89.725 -6906.8 9834 -16741 -16741 0.00049527 0.00024763 0.00049527 3.1424e+05 2024-05-10 10:19:00,593 INFO [main.py:798]
{rank 0/128} MD step = 308300 step time: 00:00:00.302545 Performance: 23.098 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:19:19,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 89.503 -6904.4 9809.6 -16714 -16714 0.0003143 0.0003905 0.00030478 3.1434e+05 2024-05-10 10:19:53,722 INFO [main.py:798]
{rank 0/128} MD step = 308400 step time: 00:00:00.285279 Performance: 23.100 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:20:08,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308400 61680 91.445 -6614.5 10022 -16637 -16637 0.00038097 0.00028573 0.00053336 3.1444e+05 2024-05-10 10:20:43,147 INFO [main.py:798]
{rank 0/128} MD step = 308500 step time: 00:00:00.290220 Performance: 23.103 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:20:57,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308500 61700 89.153 -6880.3 9771.3 -16652 -16652 0.00029525 0.0003905 0.00053336 3.1455e+05 2024-05-10 10:21:32,146 INFO [main.py:798]
{rank 0/128} MD step = 308600 step time: 00:00:00.303669 Performance: 23.106 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:21:53,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308600 61720 89.826 -6821.8 9845 -16667 -16667 0.00038097 0.00032383 0.0003905 3.1465e+05 2024-05-10 10:22:26,362 INFO [main.py:798]
{rank 0/128} MD step = 308700 step time: 00:00:00.295120 Performance: 23.108 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:23:09,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308700 61740 91.752 -6665.1 10056 -16721 -16721 0.00020001 0.00028573 0.00011429 3.1472e+05 2024-05-10 10:23:46,600 INFO [main.py:798]
{rank 0/128} MD step = 308800 step time: 00:00:00.436755 Performance: 23.107 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:24:26,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308800 61760 89.54 -6834.8 9813.7 -16649 -16649 0.00023811 0.00027621 0.00036193 3.1486e+05 2024-05-10 10:24:56,820 INFO [main.py:798]
{rank 0/128} MD step = 308900 step time: 00:00:00.278077 Performance: 23.107 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:25:47,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 89.99 -6658.6 9863 -16522 -16522 0.00027621 0.0003524 0.00047622 3.1494e+05 2024-05-10 10:26:24,473 INFO [main.py:798]
{rank 0/128} MD step = 309000 step time: 00:00:00.326489 Performance: 23.106 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:26:36,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309000 61800 90.995 -6678.3 9973.1 -16651 -16651 0.00024763 0.00044764 0.00050479 3.1506e+05 2024-05-10 10:27:18,856 INFO [main.py:798]
{rank 0/128} MD step = 309100 step time: 00:00:00.357731 Performance: 23.108 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 10:27:33,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 89.61 -6822.7 9821.4 -16644 -16644 0.00022858 0.00043812 0.00030478 3.1516e+05 2024-05-10 10:28:09,651 INFO [main.py:798]
{rank 0/128} MD step = 309200 step time: 00:00:00.366242 Performance: 23.111 ns/day 1.038 hours/ns 1.337 steps/s 2024-05-10 10:28:19,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309200 61840 90.006 -6875.7 9864.8 -16740 -16740 0.00041907 0.00030478 0.00040002 3.1522e+05 2024-05-10 10:28:57,419 INFO [main.py:798]
{rank 0/128} MD step = 309300 step time: 00:00:00.402160 Performance: 23.113 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 10:29:13,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309300 61860 89.236 -7037.7 9780.4 -16818 -16818 -3.8097e-05 0.00030478 0.00045717 3.1531e+05 2024-05-10 10:29:46,907 INFO [main.py:798]
{rank 0/128} MD step = 309400 step time: 00:00:00.363370 Performance: 23.116 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 10:30:02,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309400 61880 88.878 -6891.5 9741.1 -16633 -16633 0.00026668 0.00025716 0.00028573 3.1542e+05 2024-05-10 10:30:35,080 INFO [main.py:798]
{rank 0/128} MD step = 309500 step time: 00:00:00.377689 Performance: 23.119 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 10:30:51,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309500 61900 90.514 -6806.4 9920.4 -16727 -16727 0.00024763 0.00028573 0.00056194 3.1551e+05 2024-05-10 10:31:23,983 INFO [main.py:798]
{rank 0/128} MD step = 309600 step time: 00:00:00.360882 Performance: 23.121 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 10:31:35,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309600 61920 90.159 -6900.8 9881.6 -16782 -16782 0.00026668 0.00037145 0.00043812 3.156e+05 2024-05-10 10:32:12,364 INFO [main.py:798]
{rank 0/128} MD step = 309700 step time: 00:00:00.371751 Performance: 23.124 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 10:32:32,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309700 61940 91.228 -6893.6 9998.7 -16892 -16892 0.00028573 0.00015239 0.00038097 3.157e+05 2024-05-10 10:33:03,635 INFO [main.py:798]
{rank 0/128} MD step = 309800 step time: 00:00:00.387701 Performance: 23.126 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 10:33:19,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309800 61960 90.455 -6700 9913.9 -16614 -16614 0.00017144 0.00045717 0.00043812 3.1576e+05 2024-05-10 10:33:50,911 INFO [main.py:798]
{rank 0/128} MD step = 309900 step time: 00:00:00.332269 Performance: 23.129 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 10:34:06,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309900 61980 91.475 -6801.5 10026 -16827 -16827 0.00020954 0.00046669 0.00038097 3.1585e+05 2024-05-10 10:34:44,883 INFO [main.py:798]
{rank 0/128} MD step = 310000 step time: 00:00:00.333535 Performance: 23.131 ns/day 1.038 hours/ns 1.339 steps/s 2024-05-10 10:35:09,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 89.866 -6892.1 9849.4 -16741 -16741 0.00026668 0.00044764 0.00044764 3.1595e+05 2024-05-10 10:35:45,307 INFO [main.py:798]
{rank 0/128} MD step = 310100 step time: 00:00:00.323177 Performance: 23.132 ns/day 1.038 hours/ns 1.339 steps/s 2024-05-10 10:35:58,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310100 62020 91.567 -6845.1 10036 -16881 -16881 0.00027621 0.00037145 0.00053336 3.1602e+05 2024-05-10 10:36:33,382 INFO [main.py:798]
{rank 0/128} MD step = 310200 step time: 00:00:00.298548 Performance: 23.135 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 10:36:46,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 90.452 -6848.7 9913.7 -16762 -16762 0.00019049 0.00041907 0.00024763 3.1618e+05 2024-05-10 10:37:20,762 INFO [main.py:798]
{rank 0/128} MD step = 310300 step time: 00:00:00.329181 Performance: 23.138 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 10:37:40,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310300 62060 88.994 -7047 9753.9 -16801 -16801 0.00011429 0.00038097 0.00051431 3.1624e+05 2024-05-10 10:38:17,298 INFO [main.py:798]
{rank 0/128} MD step = 310400 step time: 00:00:00.344099 Performance: 23.140 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 10:38:49,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310400 62080 90.09 -6869.6 9874 -16744 -16744 0.00030478 0.00026668 0.00020954 3.1635e+05 2024-05-10 10:39:22,723 INFO [main.py:798]
{rank 0/128} MD step = 310500 step time: 00:00:00.282907 Performance: 23.140 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 10:39:39,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310500 62100 89.615 -6876 9822 -16698 -16698 0.00026668 -7.6195e-05 0.00029049 3.1644e+05 2024-05-10 10:40:12,477 INFO [main.py:798]
{rank 0/128} MD step = 310600 step time: 00:00:00.292817 Performance: 23.143 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 10:40:29,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310600 62120 90.151 -6856.1 9880.7 -16737 -16737 0.00034288 0.00028573 0.00048574 3.1657e+05 2024-05-10 10:41:02,578 INFO [main.py:798]
{rank 0/128} MD step = 310700 step time: 00:00:00.299817 Performance: 23.145 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 10:41:18,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310700 62140 88.906 -6955.2 9744.2 -16699 -16699 0.00011429 0.00034288 0.00034288 3.1662e+05 2024-05-10 10:41:57,784 INFO [main.py:798]
{rank 0/128} MD step = 310800 step time: 00:00:00.312157 Performance: 23.147 ns/day 1.037 hours/ns 1.340 steps/s 2024-05-10 10:42:12,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310800 62160 89.789 -6721.5 9840.9 -16562 -16562 0.00020001 0.00041907 0.00015239 3.1671e+05 2024-05-10 10:42:44,925 INFO [main.py:798]
{rank 0/128} MD step = 310900 step time: 00:00:00.322560 Performance: 23.150 ns/day 1.037 hours/ns 1.340 steps/s 2024-05-10 10:43:05,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310900 62180 89.414 -6774.4 9799.9 -16574 -16574 0.00015239 0.00041907 0.00040002 3.1682e+05 2024-05-10 10:43:37,411 INFO [main.py:798]
{rank 0/128} MD step = 311000 step time: 00:00:00.290861 Performance: 23.152 ns/day 1.037 hours/ns 1.340 steps/s 2024-05-10 10:43:52,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 88.468 -7074.1 9696.2 -16770 -16770 0.00017144 0.00041907 0.00040002 3.169e+05 2024-05-10 10:44:27,777 INFO [main.py:798]
{rank 0/128} MD step = 311100 step time: 00:00:00.297556 Performance: 23.155 ns/day 1.037 hours/ns 1.340 steps/s 2024-05-10 10:44:48,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 90.128 -6946.7 9878.1 -16825 -16825 0.00030478 0.00026668 0.00036193 3.1701e+05 2024-05-10 10:45:27,335 INFO [main.py:798]
{rank 0/128} MD step = 311200 step time: 00:00:00.376809 Performance: 23.156 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-10 10:45:49,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 90.627 -6958.7 9932.9 -16892 -16892 0.00022858 0.00028573 0.00051431 3.1709e+05 2024-05-10 10:46:23,164 INFO [main.py:798]
{rank 0/128} MD step = 311300 step time: 00:00:00.339751 Performance: 23.158 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-10 10:46:37,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311300 62260 90.078 -7032.1 9872.7 -16905 -16905 0.00030478 0.00030478 0.00043812 3.1722e+05 2024-05-10 10:47:10,952 INFO [main.py:798]
{rank 0/128} MD step = 311400 step time: 00:00:00.306297 Performance: 23.161 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-10 10:47:26,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311400 62280 89.765 -6952.6 9838.3 -16791 -16791 0.00043812 0.00029525 0.00040955 3.173e+05 2024-05-10 10:48:00,502 INFO [main.py:798]
{rank 0/128} MD step = 311500 step time: 00:00:00.331981 Performance: 23.163 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-10 10:48:20,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 89.748 -6975.1 9836.5 -16812 -16812 0.00025716 0.00025716 0.00034288 3.1738e+05 2024-05-10 10:48:54,461 INFO [main.py:798]
{rank 0/128} MD step = 311600 step time: 00:00:00.343783 Performance: 23.165 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 10:49:11,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311600 62320 90.718 -6891.8 9942.8 -16835 -16835 0.00022858 0.0002524 0.00030478 3.1748e+05 2024-05-10 10:49:44,773 INFO [main.py:798]
{rank 0/128} MD step = 311700 step time: 00:00:00.311134 Performance: 23.168 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 10:50:13,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311700 62340 90.227 -6731.1 9889 -16620 -16620 0.0003143 9.5243e-05 0.00045717 3.1759e+05 2024-05-10 10:50:48,526 INFO [main.py:798]
{rank 0/128} MD step = 311800 step time: 00:00:00.409758 Performance: 23.169 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 10:51:12,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311800 62360 90.704 -6799.4 9941.3 -16741 -16741 0.00032383 0.00034288 0.00038574 3.1767e+05 2024-05-10 10:51:44,895 INFO [main.py:798]
{rank 0/128} MD step = 311900 step time: 00:00:00.380062 Performance: 23.171 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 10:52:02,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311900 62380 90.592 -6829 9929 -16758 -16758 0.00038097 0.00030478 0.00041907 3.1779e+05 2024-05-10 10:52:35,290 INFO [main.py:798]
{rank 0/128} MD step = 312000 step time: 00:00:00.364932 Performance: 23.173 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 10:52:51,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 90.081 -6939.3 9873 -16812 -16812 0.00045717 0.00034288 0.00040955 3.1786e+05 2024-05-10 10:53:25,823 INFO [main.py:798]
{rank 0/128} MD step = 312100 step time: 00:00:00.368430 Performance: 23.175 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 10:53:41,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312100 62420 90.375 -6892.2 9905.3 -16797 -16797 0.0001762 0.00024763 0.00024763 3.18e+05 2024-05-10 10:54:14,561 INFO [main.py:798]
{rank 0/128} MD step = 312200 step time: 00:00:00.323747 Performance: 23.178 ns/day 1.035 hours/ns 1.341 steps/s 2024-05-10 10:54:40,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312200 62440 89.758 -7189.6 9837.6 -17027 -17027 0.00015239 0.00053336 0.00041907 3.1806e+05 2024-05-10 10:55:09,932 INFO [main.py:798]
{rank 0/128} MD step = 312300 step time: 00:00:00.264380 Performance: 23.180 ns/day 1.035 hours/ns 1.341 steps/s 2024-05-10 10:55:29,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312300 62460 89.931 -7100 9856.6 -16957 -16957 0.00026668 0.00022858 0.00030478 3.1818e+05 2024-05-10 10:56:04,576 INFO [main.py:798]
{rank 0/128} MD step = 312400 step time: 00:00:00.267395 Performance: 23.182 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 10:56:25,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312400 62480 89.977 -6830.7 9861.6 -16692 -16692 0.00030478 0.00034288 0.00036193 3.183e+05 2024-05-10 10:56:57,718 INFO [main.py:798]
{rank 0/128} MD step = 312500 step time: 00:00:00.261493 Performance: 23.184 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 10:57:16,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 89.446 -6872.8 9803.3 -16676 -16676 0.00019049 0.0003143 0.00046669 3.1841e+05 2024-05-10 10:57:54,571 INFO [main.py:798]
{rank 0/128} MD step = 312600 step time: 00:00:00.281449 Performance: 23.186 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 10:58:21,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312600 62520 91 -6788.5 9973.8 -16762 -16762 0.00026668 0.00051431 0.00038097 3.1849e+05 2024-05-10 10:58:54,553 INFO [main.py:798]
{rank 0/128} MD step = 312700 step time: 00:00:00.259405 Performance: 23.187 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 10:59:13,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312700 62540 89.1 -7103.6 9765.5 -16869 -16869 0.00030478 0.00039526 0.00047622 3.1858e+05 2024-05-10 10:59:47,294 INFO [main.py:798]
{rank 0/128} MD step = 312800 step time: 00:00:00.257582 Performance: 23.189 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:00:10,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 89.247 -6970.5 9781.6 -16752 -16752 0.00027621 0.00047622 0.00049527 3.1869e+05 2024-05-10 11:00:44,364 INFO [main.py:798]
{rank 0/128} MD step = 312900 step time: 00:00:00.295120 Performance: 23.191 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:01:21,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 88.747 -7226.9 9726.8 -16954 -16954 0.00028573 0.00045717 0.00035716 3.1874e+05 2024-05-10 11:01:57,372 INFO [main.py:798]
{rank 0/128} MD step = 313000 step time: 00:00:00.388086 Performance: 23.191 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:02:17,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 89.248 -7264.3 9781.6 -17046 -17046 0.00038097 0.00022858 0.00034288 3.1886e+05 2024-05-10 11:02:49,502 INFO [main.py:798]
{rank 0/128} MD step = 313100 step time: 00:00:00.296036 Performance: 23.193 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:03:17,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313100 62620 89.413 -7151 9799.7 -16951 -16951 0.00032383 0.00027621 0.00038097 3.1898e+05 2024-05-10 11:03:52,416 INFO [main.py:798]
{rank 0/128} MD step = 313200 step time: 00:00:00.283715 Performance: 23.195 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:06:05,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 89.737 -6990.2 9835.2 -16825 -16825 0.00022858 0.00030478 0.00041907 3.1907e+05 2024-05-10 11:06:41,032 INFO [main.py:798]
{rank 0/128} MD step = 313300 step time: 00:00:00.288019 Performance: 23.185 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:07:47,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 89.014 -7105.8 9756 -16862 -16862 0.00020954 0.00037145 0.00037145 3.192e+05 2024-05-10 11:08:21,006 INFO [main.py:798]
{rank 0/128} MD step = 313400 step time: 00:00:00.331864 Performance: 23.183 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:08:39,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313400 62680 90.469 -6972.4 9915.5 -16888 -16888 0.00036193 0.00026668 0.00038097 3.193e+05 2024-05-10 11:09:15,413 INFO [main.py:798]
{rank 0/128} MD step = 313500 step time: 00:00:00.323498 Performance: 23.185 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:09:39,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 91.454 -6810 10023 -16833 -16833 0.00026668 0.00032383 0.00045717 3.1941e+05 2024-05-10 11:10:12,679 INFO [main.py:798]
{rank 0/128} MD step = 313600 step time: 00:00:00.355384 Performance: 23.186 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:10:28,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313600 62720 90.262 -6970.4 9892.8 -16863 -16863 0.00034288 0.00040478 0.00047622 3.1946e+05 2024-05-10 11:11:05,490 INFO [main.py:798]
{rank 0/128} MD step = 313700 step time: 00:00:00.404562 Performance: 23.189 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:11:21,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313700 62740 91.575 -6669.8 10037 -16707 -16707 0.00041907 0.00026668 0.00049527 3.1957e+05 2024-05-10 11:11:54,767 INFO [main.py:798]
{rank 0/128} MD step = 313800 step time: 00:00:00.361661 Performance: 23.191 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:12:16,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313800 62760 89.555 -6928.6 9815.3 -16744 -16744 0.00034288 0.00041907 0.00025716 3.1963e+05 2024-05-10 11:12:48,881 INFO [main.py:798]
{rank 0/128} MD step = 313900 step time: 00:00:00.325454 Performance: 23.193 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:13:09,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 90.908 -6642.9 9963.7 -16607 -16607 0.00030478 0.00036193 0.0004286 3.1975e+05 2024-05-10 11:13:42,771 INFO [main.py:798]
{rank 0/128} MD step = 314000 step time: 00:00:00.320824 Performance: 23.195 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:13:57,071 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 90.023 -6911.3 9866.7 -16778 -16778 0.00039288 0.00037145 0.00026668 3.1985e+05 2024-05-10 11:14:30,498 INFO [main.py:798]
{rank 0/128} MD step = 314100 step time: 00:00:00.394773 Performance: 23.198 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 11:14:50,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314100 62820 90.822 -6859.8 9954.2 -16814 -16814 -4.7622e-06 0.00036193 0.00032383 3.1991e+05 2024-05-10 11:15:29,534 INFO [main.py:798]
{rank 0/128} MD step = 314200 step time: 00:00:00.385340 Performance: 23.199 ns/day 1.035 hours/ns 1.343 steps/s 2024-05-10 11:15:42,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314200 62840 90.17 -6870.7 9882.7 -16753 -16753 0.00020954 0.00024763 0.00043812 3.2004e+05 2024-05-10 11:16:16,179 INFO [main.py:798]
{rank 0/128} MD step = 314300 step time: 00:00:00.381700 Performance: 23.202 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 11:16:33,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 90.606 -6857.4 9930.6 -16788 -16788 0.00038097 0.00026668 0.00041907 3.2012e+05 2024-05-10 11:17:02,152 INFO [main.py:798]
{rank 0/128} MD step = 314400 step time: 00:00:00.325916 Performance: 23.205 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 11:17:25,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 89.875 -6870.5 9850.4 -16721 -16721 0.00025716 0.00028573 0.00038097 3.2023e+05 2024-05-10 11:17:57,596 INFO [main.py:798]
{rank 0/128} MD step = 314500 step time: 00:00:00.362151 Performance: 23.207 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 11:18:17,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314500 62900 89.366 -7136.3 9794.7 -16931 -16931 0.00045717 0.00033335 0.00053336 3.203e+05 2024-05-10 11:18:49,870 INFO [main.py:798]
{rank 0/128} MD step = 314600 step time: 00:00:00.373315 Performance: 23.209 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 11:19:18,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314600 62920 89.856 -7020.3 9848.4 -16869 -16869 0.00040002 0.00029525 0.00026668 3.204e+05 2024-05-10 11:19:52,426 INFO [main.py:798]
{rank 0/128} MD step = 314700 step time: 00:00:00.382237 Performance: 23.210 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 11:20:09,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314700 62940 89.522 -6910.7 9811.7 -16722 -16722 0.00040002 0.00026668 0.00034288 3.2049e+05 2024-05-10 11:20:43,325 INFO [main.py:798]
{rank 0/128} MD step = 314800 step time: 00:00:00.375760 Performance: 23.213 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 11:20:55,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314800 62960 90.433 -6870.6 9911.6 -16782 -16782 3.8097e-05 0.00019049 0.00036193 3.2058e+05 2024-05-10 11:21:29,942 INFO [main.py:798]
{rank 0/128} MD step = 314900 step time: 00:00:00.386880 Performance: 23.215 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 11:21:42,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314900 62980 88.924 -7070.9 9746.2 -16817 -16817 0.00026668 0.00030478 0.00051431 3.2067e+05 2024-05-10 11:22:14,884 INFO [main.py:798]
{rank 0/128} MD step = 315000 step time: 00:00:00.350119 Performance: 23.218 ns/day 1.034 hours/ns 1.344 steps/s 2024-05-10 11:22:29,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 89.592 -6930.3 9819.4 -16750 -16750 0.00041907 0.00020954 0.00047622 3.2074e+05 2024-05-10 11:23:04,918 INFO [main.py:798]
{rank 0/128} MD step = 315100 step time: 00:00:00.369983 Performance: 23.221 ns/day 1.034 hours/ns 1.344 steps/s 2024-05-10 11:23:23,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315100 63020 91.084 -6883.8 9983 -16867 -16867 0.00013334 0.00028573 0.00044764 3.2086e+05 2024-05-10 11:23:57,313 INFO [main.py:798]
{rank 0/128} MD step = 315200 step time: 00:00:00.383103 Performance: 23.223 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 11:24:20,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315200 63040 89.36 -6952.1 9794 -16746 -16746 0.00036193 0.00034288 0.00034288 3.2099e+05 2024-05-10 11:24:56,017 INFO [main.py:798]
{rank 0/128} MD step = 315300 step time: 00:00:00.338557 Performance: 23.224 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 11:25:15,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315300 63060 89.644 -7034.8 9825.1 -16860 -16860 0.00019049 0.00041907 0.00049527 3.2107e+05 2024-05-10 11:25:49,817 INFO [main.py:798]
{rank 0/128} MD step = 315400 step time: 00:00:00.369875 Performance: 23.226 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 11:26:09,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315400 63080 89.89 -6975.5 9852.1 -16828 -16828 0.00038097 0.00038097 0.00041907 3.212e+05 2024-05-10 11:26:48,434 INFO [main.py:798]
{rank 0/128} MD step = 315500 step time: 00:00:00.405740 Performance: 23.228 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 11:27:04,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 90.63 -6864.5 9933.2 -16798 -16798 0.00049527 0.00040002 0.00047622 3.2131e+05 2024-05-10 11:27:38,756 INFO [main.py:798]
{rank 0/128} MD step = 315600 step time: 00:00:00.329426 Performance: 23.230 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 11:27:50,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 90.763 -6748.4 9947.8 -16696 -16696 0.00034288 1.9049e-05 0.0003143 3.2141e+05 2024-05-10 11:28:26,246 INFO [main.py:798]
{rank 0/128} MD step = 315700 step time: 00:00:00.281486 Performance: 23.233 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 11:29:33,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315700 63140 91.013 -6814.5 9975.1 -16790 -16790 0.00014287 0.00029525 0.00036193 3.2149e+05 2024-05-10 11:30:08,363 INFO [main.py:798]
{rank 0/128} MD step = 315800 step time: 00:00:00.311907 Performance: 23.230 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 11:30:23,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315800 63160 89.22 -6912.3 9778.6 -16691 -16691 0.00022858 0.00030478 0.00051431 3.2155e+05 2024-05-10 11:30:59,261 INFO [main.py:798]
{rank 0/128} MD step = 315900 step time: 00:00:00.340290 Performance: 23.233 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 11:31:15,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315900 63180 91.189 -6781.7 9994.5 -16776 -16776 0.00026668 0.00034288 0.00053336 3.2169e+05 2024-05-10 11:31:57,292 INFO [main.py:798]
{rank 0/128} MD step = 316000 step time: 00:00:00.394981 Performance: 23.234 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 11:32:08,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 89.423 -6954.8 9800.8 -16756 -16756 0.00026668 0.00038097 0.00042383 3.2178e+05 2024-05-10 11:32:41,864 INFO [main.py:798]
{rank 0/128} MD step = 316100 step time: 00:00:00.376177 Performance: 23.237 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 11:32:55,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316100 63220 89.835 -6965.7 9846 -16812 -16812 0.00026668 0.00024763 0.00063813 3.2191e+05 2024-05-10 11:33:28,199 INFO [main.py:798]
{rank 0/128} MD step = 316200 step time: 00:00:00.393814 Performance: 23.240 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 11:33:43,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316200 63240 88.437 -7041.7 9692.8 -16735 -16735 5.7146e-05 0.00013334 0.0003524 3.2201e+05 2024-05-10 11:34:15,717 INFO [main.py:798]
{rank 0/128} MD step = 316300 step time: 00:00:00.374765 Performance: 23.243 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 11:34:41,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316300 63260 90.01 -6844.7 9865.2 -16710 -16710 0.00029525 0.00019049 0.00038097 3.2213e+05 2024-05-10 11:35:15,620 INFO [main.py:798]
{rank 0/128} MD step = 316400 step time: 00:00:00.392211 Performance: 23.244 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 11:35:26,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316400 63280 89.903 -6947.6 9853.5 -16801 -16801 0.00022858 0.00025716 0.00032383 3.222e+05 2024-05-10 11:36:03,222 INFO [main.py:798]
{rank 0/128} MD step = 316500 step time: 00:00:00.423085 Performance: 23.247 ns/day 1.032 hours/ns 1.345 steps/s 2024-05-10 11:36:15,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 90.226 -7095.1 9888.9 -16984 -16984 0.00041907 0.00026668 0.00026668 3.2227e+05 2024-05-10 11:36:47,172 INFO [main.py:798]
{rank 0/128} MD step = 316600 step time: 00:00:00.342567 Performance: 23.250 ns/day 1.032 hours/ns 1.345 steps/s 2024-05-10 11:37:02,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316600 63320 89.264 -6991.6 9783.5 -16775 -16775 0.00040002 0.00026668 0.00024763 3.2237e+05 2024-05-10 11:37:34,487 INFO [main.py:798]
{rank 0/128} MD step = 316700 step time: 00:00:00.363443 Performance: 23.252 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 11:37:48,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316700 63340 89.539 -6955.4 9813.5 -16769 -16769 -1.9049e-05 0.00038097 0.00049527 3.2246e+05 2024-05-10 11:38:17,790 INFO [main.py:798]
{rank 0/128} MD step = 316800 step time: 00:00:00.328560 Performance: 23.255 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 11:38:37,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316800 63360 90.525 -6859.4 9921.6 -16781 -16781 0.00015239 0.00040478 0.00045717 3.2256e+05 2024-05-10 11:39:12,424 INFO [main.py:798]
{rank 0/128} MD step = 316900 step time: 00:00:00.365070 Performance: 23.257 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 11:39:25,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316900 63380 89.618 -7012.5 9822.3 -16835 -16835 0.00028573 0.00030478 0.00043812 3.2263e+05 2024-05-10 11:39:56,080 INFO [main.py:798]
{rank 0/128} MD step = 317000 step time: 00:00:00.289895 Performance: 23.260 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 11:40:11,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 91.109 -7027.4 9985.7 -17013 -17013 0.00018096 0.0003905 0.00049527 3.2272e+05 2024-05-10 11:40:46,878 INFO [main.py:798]
{rank 0/128} MD step = 317100 step time: 00:00:00.288320 Performance: 23.263 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 11:41:03,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317100 63420 89.972 -7100.9 9861 -16962 -16962 0.00034288 0.00022858 0.00038097 3.2281e+05 2024-05-10 11:41:35,213 INFO [main.py:798]
{rank 0/128} MD step = 317200 step time: 00:00:00.256218 Performance: 23.265 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 11:41:51,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 89.179 -7250.1 9774.2 -17024 -17024 0.00022858 0.00033811 0.00036193 3.2289e+05 2024-05-10 11:42:32,819 INFO [main.py:798]
{rank 0/128} MD step = 317300 step time: 00:00:00.273474 Performance: 23.267 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 11:42:47,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 89.334 -7054.7 9791.2 -16846 -16846 0.00034288 0.0004286 0.00040002 3.23e+05 2024-05-10 11:43:25,091 INFO [main.py:798]
{rank 0/128} MD step = 317400 step time: 00:00:00.283335 Performance: 23.269 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:43:41,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317400 63480 90.567 -7038.2 9926.3 -16964 -16964 -7.6195e-05 0.0003524 0.00041907 3.2305e+05 2024-05-10 11:44:18,200 INFO [main.py:798]
{rank 0/128} MD step = 317500 step time: 00:00:00.307357 Performance: 23.271 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:44:41,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 89.6 -7065.4 9820.3 -16886 -16886 0.00040478 0.00022858 0.00028573 3.2319e+05 2024-05-10 11:45:14,212 INFO [main.py:798]
{rank 0/128} MD step = 317600 step time: 00:00:00.291695 Performance: 23.273 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:46:03,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317600 63520 90.273 -6902.4 9894 -16796 -16796 0.00030478 0.00028573 0.00049527 3.2327e+05 2024-05-10 11:46:38,070 INFO [main.py:798]
{rank 0/128} MD step = 317700 step time: 00:00:00.316823 Performance: 23.272 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:46:54,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317700 63540 89.393 -6965.7 9797.6 -16763 -16763 0.00020001 0.00015239 0.00045717 3.2338e+05 2024-05-10 11:47:29,165 INFO [main.py:798]
{rank 0/128} MD step = 317800 step time: 00:00:00.321944 Performance: 23.274 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:47:46,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317800 63560 90.234 -6932.5 9889.8 -16822 -16822 0.00017144 0.00049527 0.00047622 3.2347e+05 2024-05-10 11:48:21,208 INFO [main.py:798]
{rank 0/128} MD step = 317900 step time: 00:00:00.342626 Performance: 23.276 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:48:37,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317900 63580 90.357 -7097.6 9903.3 -17001 -17001 0.00029525 0.00025716 0.00030478 3.2354e+05 2024-05-10 11:49:14,761 INFO [main.py:798]
{rank 0/128} MD step = 318000 step time: 00:00:00.274891 Performance: 23.279 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:49:37,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318000 63600 90.525 -6969.8 9921.6 -16891 -16891 0.00026668 0.00020001 0.00038097 3.2366e+05 2024-05-10 11:50:13,014 INFO [main.py:798]
{rank 0/128} MD step = 318100 step time: 00:00:00.313171 Performance: 23.280 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:50:28,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318100 63620 91.171 -6844.6 9992.5 -16837 -16837 0.00026668 0.00038097 0.00036193 3.2375e+05 2024-05-10 11:51:03,928 INFO [main.py:798]
{rank 0/128} MD step = 318200 step time: 00:00:00.320358 Performance: 23.282 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 11:51:18,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318200 63640 91.091 -6773.9 9983.7 -16758 -16758 7.6195e-05 0.00049527 0.00045717 3.2388e+05 2024-05-10 11:51:52,782 INFO [main.py:798]
{rank 0/128} MD step = 318300 step time: 00:00:00.338804 Performance: 23.285 ns/day 1.031 hours/ns 1.348 steps/s 2024-05-10 11:52:09,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318300 63660 90.831 -6754.5 9955.2 -16710 -16710 0.00022858 0.00028573 0.00049527 3.2397e+05 2024-05-10 11:52:46,768 INFO [main.py:798]
{rank 0/128} MD step = 318400 step time: 00:00:00.313360 Performance: 23.287 ns/day 1.031 hours/ns 1.348 steps/s 2024-05-10 11:52:59,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318400 63680 89.802 -6858.9 9842.4 -16701 -16701 0.00028573 0.00025716 0.00034288 3.2406e+05 2024-05-10 11:53:35,465 INFO [main.py:798]
{rank 0/128} MD step = 318500 step time: 00:00:00.333493 Performance: 23.289 ns/day 1.031 hours/ns 1.348 steps/s 2024-05-10 11:53:46,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 89.937 -6823.2 9857.2 -16680 -16680 0.00020954 0.00028573 0.00036193 3.2413e+05 2024-05-10 11:54:25,711 INFO [main.py:798]
{rank 0/128} MD step = 318600 step time: 00:00:00.388988 Performance: 23.292 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 11:54:37,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318600 63720 91.477 -6702.9 10026 -16729 -16729 0.00034764 0.00026668 0.00030478 3.2421e+05 2024-05-10 11:55:11,701 INFO [main.py:798]
{rank 0/128} MD step = 318700 step time: 00:00:00.350114 Performance: 23.295 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 11:55:21,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 90.675 -6737.3 9938.1 -16675 -16675 -3.8097e-05 0.00026668 0.00053336 3.2433e+05 2024-05-10 11:56:02,659 INFO [main.py:798]
{rank 0/128} MD step = 318800 step time: 00:00:00.361904 Performance: 23.297 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 11:56:23,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318800 63760 89.361 -6866.9 9794.1 -16661 -16661 0.00041907 7.6195e-05 0.00034288 3.2443e+05 2024-05-10 11:56:58,579 INFO [main.py:798]
{rank 0/128} MD step = 318900 step time: 00:00:00.342773 Performance: 23.299 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 11:57:21,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 89.883 -6801.3 9851.3 -16653 -16653 0.00040002 0.00026668 0.00032383 3.2459e+05 2024-05-10 11:57:55,703 INFO [main.py:798]
{rank 0/128} MD step = 319000 step time: 00:00:00.301256 Performance: 23.300 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 11:58:10,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 91.103 -6690.1 9985 -16675 -16675 0.00019049 0 0.00032383 3.2465e+05 2024-05-10 11:58:45,034 INFO [main.py:798]
{rank 0/128} MD step = 319100 step time: 00:00:00.327668 Performance: 23.303 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 11:59:01,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 89.754 -6726.2 9837.1 -16563 -16563 0.00041907 0.00043812 0.00050479 3.2474e+05 2024-05-10 11:59:37,039 INFO [main.py:798]
{rank 0/128} MD step = 319200 step time: 00:00:00.426928 Performance: 23.305 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 11:59:50,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319200 63840 90.881 -6543.9 9960.6 -16505 -16505 0.00019049 0.00034288 0.00041907 3.2489e+05 2024-05-10 12:00:23,184 INFO [main.py:798]
{rank 0/128} MD step = 319300 step time: 00:00:00.386549 Performance: 23.308 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 12:00:38,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319300 63860 90.519 -6443.7 9921 -16365 -16365 0.00052384 0.0003143 0.00030478 3.2498e+05 2024-05-10 12:01:09,891 INFO [main.py:798]
{rank 0/128} MD step = 319400 step time: 00:00:00.295806 Performance: 23.310 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 12:01:49,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319400 63880 91.583 -6502.8 10038 -16540 -16540 0.00020954 0.00014287 0.00043812 3.2506e+05 2024-05-10 12:02:23,679 INFO [main.py:798]
{rank 0/128} MD step = 319500 step time: 00:00:00.371054 Performance: 23.310 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 12:02:40,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 88.868 -6915.2 9740.1 -16655 -16655 0.00017144 0.00020954 0.00045717 3.2511e+05 2024-05-10 12:03:13,394 INFO [main.py:798]
{rank 0/128} MD step = 319600 step time: 00:00:00.265185 Performance: 23.313 ns/day 1.029 hours/ns 1.349 steps/s 2024-05-10 12:03:27,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 90.019 -6739.2 9866.2 -16605 -16605 0.00022858 0.0004286 0.00045717 3.2522e+05 2024-05-10 12:04:03,002 INFO [main.py:798]
{rank 0/128} MD step = 319700 step time: 00:00:00.264529 Performance: 23.315 ns/day 1.029 hours/ns 1.349 steps/s 2024-05-10 12:04:21,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 90.702 -6749.2 9941.1 -16690 -16690 0.00026668 0.00030478 0.00051908 3.2531e+05 2024-05-10 12:04:58,341 INFO [main.py:798]
{rank 0/128} MD step = 319800 step time: 00:00:00.309668 Performance: 23.317 ns/day 1.029 hours/ns 1.349 steps/s 2024-05-10 12:05:09,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319800 63960 90.045 -6823.3 9869 -16692 -16692 0.00028573 0.00016191 0.00053336 3.254e+05 2024-05-10 12:05:45,084 INFO [main.py:798]
{rank 0/128} MD step = 319900 step time: 00:00:00.316063 Performance: 23.320 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 12:06:01,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 91.321 -6636.5 10009 -16645 -16645 0.00019049 0.00024763 0.0003905 3.2549e+05 2024-05-10 12:06:35,701 INFO [main.py:798]
{rank 0/128} MD step = 320000 step time: 00:00:00.263168 Performance: 23.322 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 12:06:59,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320000 64000 91.549 -6871.4 10034 -16905 -16905 0.00016191 0.00049527 0.00038097 3.2557e+05 2024-05-10 12:07:36,416 INFO [main.py:798]
{rank 0/128} MD step = 320100 step time: 00:00:00.280284 Performance: 23.323 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 12:07:50,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320100 64020 89.687 -6884.4 9829.8 -16714 -16714 0.00015239 0.00032383 0.00030478 3.2565e+05 2024-05-10 12:08:28,419 INFO [main.py:798]
{rank 0/128} MD step = 320200 step time: 00:00:00.326086 Performance: 23.326 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 12:08:41,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320200 64040 89.953 -6836.1 9859 -16695 -16695 0.00011429 3.8097e-05 0.00049527 3.2576e+05 2024-05-10 12:09:17,124 INFO [main.py:798]
{rank 0/128} MD step = 320300 step time: 00:00:00.268067 Performance: 23.328 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 12:09:29,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320300 64060 89.554 -6909.1 9815.3 -16724 -16724 0.00022858 0.00013334 0.00045717 3.2588e+05 2024-05-10 12:10:07,159 INFO [main.py:798]
{rank 0/128} MD step = 320400 step time: 00:00:00.293423 Performance: 23.330 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 12:10:25,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 90.783 -6711.3 9949.9 -16661 -16661 0.00032383 0.00011429 0.00043812 3.2596e+05 2024-05-10 12:11:03,036 INFO [main.py:798]
{rank 0/128} MD step = 320500 step time: 00:00:00.271396 Performance: 23.332 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 12:11:14,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 89.009 -6824 9755.5 -16580 -16580 0.00024763 0.00040002 0.00030478 3.2605e+05 2024-05-10 12:11:52,950 INFO [main.py:798]
{rank 0/128} MD step = 320600 step time: 00:00:00.338412 Performance: 23.335 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 12:12:07,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320600 64120 90.063 -6547.8 9871 -16419 -16419 0.00022858 0.00060003 0.00034288 3.2618e+05 2024-05-10 12:12:47,212 INFO [main.py:798]
{rank 0/128} MD step = 320700 step time: 00:00:00.327463 Performance: 23.337 ns/day 1.028 hours/ns 1.350 steps/s 2024-05-10 12:13:02,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320700 64140 90.152 -6815.8 9880.8 -16697 -16697 0.00030478 0.00014287 0.00036193 3.2624e+05 2024-05-10 12:13:37,660 INFO [main.py:798]
{rank 0/128} MD step = 320800 step time: 00:00:00.348350 Performance: 23.339 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 12:13:51,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 90.31 -6801.1 9898.1 -16699 -16699 0.00011429 0.00019049 0.00019049 3.2635e+05 2024-05-10 12:14:24,109 INFO [main.py:798]
{rank 0/128} MD step = 320900 step time: 00:00:00.315662 Performance: 23.342 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 12:14:41,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320900 64180 90.959 -6633.1 9969.3 -16602 -16602 0.00026668 0.00015239 0.00034288 3.2645e+05 2024-05-10 12:15:20,852 INFO [main.py:798]
{rank 0/128} MD step = 321000 step time: 00:00:00.385034 Performance: 23.343 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 12:15:44,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 91.688 -6736.8 10049 -16786 -16786 0.00034288 0.00019049 0.00026668 3.2653e+05 2024-05-10 12:16:18,285 INFO [main.py:798]
{rank 0/128} MD step = 321100 step time: 00:00:00.354665 Performance: 23.345 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 12:16:30,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321100 64220 91.253 -6703.6 10001 -16705 -16705 0.00040002 0.00026668 0.00030478 3.2664e+05 2024-05-10 12:17:12,209 INFO [main.py:798]
{rank 0/128} MD step = 321200 step time: 00:00:00.303567 Performance: 23.347 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 12:17:27,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 90.32 -7020.4 9899.2 -16920 -16920 0.0004286 0.00030478 0.00055241 3.2673e+05 2024-05-10 12:18:08,380 INFO [main.py:798]
{rank 0/128} MD step = 321300 step time: 00:00:00.612521 Performance: 23.349 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 12:18:20,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321300 64260 90.158 -6869.7 9881.4 -16751 -16751 0.00020954 0.00049527 0.00041907 3.2686e+05 2024-05-10 12:18:56,724 INFO [main.py:798]
{rank 0/128} MD step = 321400 step time: 00:00:00.380296 Performance: 23.351 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 12:19:14,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 90.552 -6933.8 9924.7 -16858 -16858 -3.8097e-05 0.00027621 0.00034288 3.2691e+05 2024-05-10 12:19:50,185 INFO [main.py:798]
{rank 0/128} MD step = 321500 step time: 00:00:00.364058 Performance: 23.353 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 12:20:06,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321500 64300 89.501 -6892.1 9809.4 -16701 -16701 0.00026668 0.00030478 0.00026668 3.2704e+05 2024-05-10 12:20:42,071 INFO [main.py:798]
{rank 0/128} MD step = 321600 step time: 00:00:00.414450 Performance: 23.355 ns/day 1.028 hours/ns 1.352 steps/s 2024-05-10 12:20:50,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321600 64320 90.892 -6798.5 9961.9 -16760 -16760 0.00049527 0.00032383 0.00047622 3.2715e+05 2024-05-10 12:21:31,441 INFO [main.py:798]
{rank 0/128} MD step = 321700 step time: 00:00:00.365650 Performance: 23.358 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 12:21:51,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 90.29 -7001 9895.9 -16897 -16897 0.00020954 0.00045717 0.00038097 3.2721e+05 2024-05-10 12:22:23,650 INFO [main.py:798]
{rank 0/128} MD step = 321800 step time: 00:00:00.310702 Performance: 23.360 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 12:22:35,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321800 64360 90.968 -7030.9 9970.2 -17001 -17001 0.00024763 0.00028573 0.00050479 3.2731e+05 2024-05-10 12:23:10,434 INFO [main.py:798]
{rank 0/128} MD step = 321900 step time: 00:00:00.340996 Performance: 23.363 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 12:23:21,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 90.913 -7060.1 9964.2 -17024 -17024 0.00039526 0.00037621 0.00051431 3.274e+05 2024-05-10 12:23:58,018 INFO [main.py:798]
{rank 0/128} MD step = 322000 step time: 00:00:00.413967 Performance: 23.365 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 12:24:15,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 90.046 -7162.1 9869.1 -17031 -17031 0.00030478 7.6195e-05 0.00045717 3.2752e+05 2024-05-10 12:24:44,676 INFO [main.py:798]
{rank 0/128} MD step = 322100 step time: 00:00:00.329450 Performance: 23.368 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 12:24:59,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322100 64420 90.058 -7104.9 9870.4 -16975 -16975 0.00026668 0.0003143 0.00047622 3.2764e+05 2024-05-10 12:25:32,873 INFO [main.py:798]
{rank 0/128} MD step = 322200 step time: 00:00:00.276712 Performance: 23.370 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 12:25:47,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322200 64440 90.426 -7257.8 9910.8 -17169 -17169 0.00015239 0.00049527 0.00046669 3.2774e+05 2024-05-10 12:26:23,951 INFO [main.py:798]
{rank 0/128} MD step = 322300 step time: 00:00:00.313401 Performance: 23.373 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 12:26:32,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322300 64460 89.528 -7127.3 9812.3 -16940 -16940 0.00052384 0.00030478 0.00022858 3.2789e+05 2024-05-10 12:27:19,241 INFO [main.py:798]
{rank 0/128} MD step = 322400 step time: 00:00:00.298980 Performance: 23.374 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 12:27:36,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 90.688 -7027.7 9939.5 -16967 -16967 0.00024763 0.00027621 0.00045717 3.2796e+05 2024-05-10 12:28:10,794 INFO [main.py:798]
{rank 0/128} MD step = 322500 step time: 00:00:00.262802 Performance: 23.377 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 12:28:25,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 90.644 -7025.4 9934.7 -16960 -16960 0.00030478 0.0003524 0.0003524 3.2808e+05 2024-05-10 12:29:01,702 INFO [main.py:798]
{rank 0/128} MD step = 322600 step time: 00:00:00.335337 Performance: 23.379 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 12:29:25,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322600 64520 89.611 -7147.1 9821.5 -16969 -16969 0.00022858 0.00030478 0.00047622 3.2815e+05 2024-05-10 12:30:01,832 INFO [main.py:798]
{rank 0/128} MD step = 322700 step time: 00:00:00.346631 Performance: 23.380 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 12:30:14,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 88.229 -7354.4 9670 -17024 -17024 0.00024763 0.00029525 0.00040002 3.2826e+05 2024-05-10 12:30:49,794 INFO [main.py:798]
{rank 0/128} MD step = 322800 step time: 00:00:00.325097 Performance: 23.383 ns/day 1.026 hours/ns 1.353 steps/s 2024-05-10 12:31:08,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 89.783 -7296.6 9840.4 -17137 -17137 0.00034288 0.00026668 0.00037145 3.2834e+05 2024-05-10 12:31:44,312 INFO [main.py:798]
{rank 0/128} MD step = 322900 step time: 00:00:00.345567 Performance: 23.385 ns/day 1.026 hours/ns 1.353 steps/s 2024-05-10 12:32:03,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322900 64580 90.042 -7120.1 9868.7 -16989 -16989 0.0003905 0.00041907 0.00047622 3.2849e+05 2024-05-10 12:32:39,829 INFO [main.py:798]
{rank 0/128} MD step = 323000 step time: 00:00:00.385647 Performance: 23.386 ns/day 1.026 hours/ns 1.353 steps/s 2024-05-10 12:32:53,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 89.676 -7229.8 9828.6 -17058 -17058 0.00045717 0.00041907 0.00027621 3.2859e+05 2024-05-10 12:33:30,481 INFO [main.py:798]
{rank 0/128} MD step = 323100 step time: 00:00:00.365984 Performance: 23.389 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 12:33:52,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323100 64620 89.886 -6871.5 9851.7 -16723 -16723 0.00022858 0.00022858 0.00037145 3.287e+05 2024-05-10 12:34:29,555 INFO [main.py:798]
{rank 0/128} MD step = 323200 step time: 00:00:00.351228 Performance: 23.390 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 12:34:48,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323200 64640 89.754 -7156.6 9837.2 -16994 -16994 0.00032859 0.00030478 0.00047622 3.2873e+05 2024-05-10 12:35:24,204 INFO [main.py:798]
{rank 0/128} MD step = 323300 step time: 00:00:00.334439 Performance: 23.392 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 12:35:43,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323300 64660 89.433 -6853.4 9802 -16655 -16655 0.00045717 0.00030478 0.00041907 3.2888e+05 2024-05-10 12:36:21,764 INFO [main.py:798]
{rank 0/128} MD step = 323400 step time: 00:00:00.310540 Performance: 23.394 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 12:36:36,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323400 64680 90.607 -6933 9930.6 -16864 -16864 0.00044764 0.00038097 0.00015239 3.2895e+05 2024-05-10 12:37:13,880 INFO [main.py:798]
{rank 0/128} MD step = 323500 step time: 00:00:00.301464 Performance: 23.396 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 12:37:28,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323500 64700 89.774 -6968.1 9839.3 -16807 -16807 0.00021906 0.00036193 0.00049527 3.2906e+05 2024-05-10 12:38:06,330 INFO [main.py:798]
{rank 0/128} MD step = 323600 step time: 00:00:00.348087 Performance: 23.398 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 12:38:18,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 88.527 -7052.2 9702.7 -16755 -16755 0.00022858 0.00026668 0.00036193 3.2921e+05 2024-05-10 12:38:57,803 INFO [main.py:798]
{rank 0/128} MD step = 323700 step time: 00:00:00.396275 Performance: 23.400 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 12:39:14,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323700 64740 91.125 -6716.5 9987.4 -16704 -16704 0.00045241 0.00030954 0.00053336 3.2933e+05 2024-05-10 12:39:54,878 INFO [main.py:798]
{rank 0/128} MD step = 323800 step time: 00:00:00.323668 Performance: 23.402 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 12:40:10,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323800 64760 89.877 -6792.7 9850.6 -16643 -16643 0.00024287 0.00032383 0.0003905 3.294e+05 2024-05-10 12:40:48,209 INFO [main.py:798]
{rank 0/128} MD step = 323900 step time: 00:00:00.347074 Performance: 23.404 ns/day 1.025 hours/ns 1.354 steps/s 2024-05-10 12:41:02,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323900 64780 90.673 -6771.9 9937.9 -16710 -16710 0.00026668 0.00022858 0.00038097 3.2952e+05 2024-05-10 12:41:39,300 INFO [main.py:798]
{rank 0/128} MD step = 324000 step time: 00:00:00.327796 Performance: 23.406 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 12:41:53,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324000 64800 89.761 -6835.7 9837.9 -16674 -16674 0.00032383 0.00036193 0.00043812 3.2961e+05 2024-05-10 12:42:31,067 INFO [main.py:798]
{rank 0/128} MD step = 324100 step time: 00:00:00.380629 Performance: 23.408 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 12:42:53,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324100 64820 89.448 -6977.2 9803.6 -16781 -16781 0.00049527 0.00021906 0.00053336 3.2971e+05 2024-05-10 12:43:28,669 INFO [main.py:798]
{rank 0/128} MD step = 324200 step time: 00:00:00.438919 Performance: 23.410 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 12:43:42,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324200 64840 90.042 -6962.1 9868.7 -16831 -16831 0.00038097 0.00020954 0.00049527 3.2981e+05 2024-05-10 12:44:16,692 INFO [main.py:798]
{rank 0/128} MD step = 324300 step time: 00:00:00.387092 Performance: 23.412 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 12:44:32,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324300 64860 88.63 -7121.9 9713.9 -16836 -16836 0.00022858 0.00030954 0.00051431 3.2988e+05 2024-05-10 12:45:09,308 INFO [main.py:798]
{rank 0/128} MD step = 324400 step time: 00:00:00.405979 Performance: 23.414 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 12:45:24,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324400 64880 90.158 -6998.4 9881.4 -16880 -16880 0.00034288 0.00034288 0.00041907 3.2996e+05 2024-05-10 12:45:59,498 INFO [main.py:798]
{rank 0/128} MD step = 324500 step time: 00:00:00.373101 Performance: 23.417 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 12:46:12,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 88.995 -6994.3 9754 -16748 -16748 0.00033335 0.00030478 0.00022382 3.3009e+05 2024-05-10 12:46:46,117 INFO [main.py:798]
{rank 0/128} MD step = 324600 step time: 00:00:00.339144 Performance: 23.419 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 12:47:12,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324600 64920 88.868 -7021.8 9740.1 -16762 -16762 0.00036193 0.00022858 0.00040002 3.3017e+05 2024-05-10 12:47:46,287 INFO [main.py:798]
{rank 0/128} MD step = 324700 step time: 00:00:00.400110 Performance: 23.421 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 12:47:58,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 89.28 -6744.4 9785.2 -16530 -16530 0.00022858 0.00045717 0.00049527 3.3027e+05 2024-05-10 12:48:34,477 INFO [main.py:798]
{rank 0/128} MD step = 324800 step time: 00:00:00.390148 Performance: 23.423 ns/day 1.025 hours/ns 1.356 steps/s 2024-05-10 12:48:47,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 90.344 -6772.4 9901.9 -16674 -16674 0.00022858 0.00040002 0.00034288 3.3036e+05 2024-05-10 12:49:18,776 INFO [main.py:798]
{rank 0/128} MD step = 324900 step time: 00:00:00.415484 Performance: 23.426 ns/day 1.025 hours/ns 1.356 steps/s 2024-05-10 12:49:29,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324900 64980 88.763 -6850.3 9728.5 -16579 -16579 0.00020954 0.00022858 0.00020001 3.3046e+05 2024-05-10 12:50:01,568 INFO [main.py:798]
{rank 0/128} MD step = 325000 step time: 00:00:00.293374 Performance: 23.429 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 12:50:14,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 89.668 -6917.8 9827.7 -16745 -16745 0.00026668 0.00022858 0.00051431 3.3054e+05 2024-05-10 12:50:48,511 INFO [main.py:798]
{rank 0/128} MD step = 325100 step time: 00:00:00.296772 Performance: 23.432 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 12:51:05,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 89.428 -6891.9 9801.4 -16693 -16693 0.00026668 0.00040002 0.00043812 3.3064e+05 2024-05-10 12:51:40,741 INFO [main.py:798]
{rank 0/128} MD step = 325200 step time: 00:00:00.287820 Performance: 23.434 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 12:51:54,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325200 65040 89.91 -6886.9 9854.3 -16741 -16741 0.00038097 0.0002143 0.00038097 3.3071e+05 2024-05-10 12:52:30,668 INFO [main.py:798]
{rank 0/128} MD step = 325300 step time: 00:00:00.284658 Performance: 23.436 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 12:52:51,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325300 65060 89.643 -6927 9825 -16752 -16752 0.00028573 0.00038097 0.00057146 3.3081e+05 2024-05-10 12:53:27,877 INFO [main.py:798]
{rank 0/128} MD step = 325400 step time: 00:00:00.339829 Performance: 23.438 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 12:53:40,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325400 65080 89.211 -7046.5 9777.6 -16824 -16824 0.00026668 0.00019049 0.00038097 3.309e+05 2024-05-10 12:54:15,677 INFO [main.py:798]
{rank 0/128} MD step = 325500 step time: 00:00:00.351667 Performance: 23.440 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 12:54:28,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 88.924 -7153.9 9746.2 -16900 -16900 0.00035716 0.00027621 0.00036193 3.3099e+05 2024-05-10 12:55:06,963 INFO [main.py:798]
{rank 0/128} MD step = 325600 step time: 00:00:00.342281 Performance: 23.442 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 12:55:18,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325600 65120 89.841 -6829.1 9846.7 -16676 -16676 0.00030478 0.00030478 0.00049527 3.3114e+05 2024-05-10 12:55:55,014 INFO [main.py:798]
{rank 0/128} MD step = 325700 step time: 00:00:00.344003 Performance: 23.445 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 12:56:06,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325700 65140 89.112 -6910.8 9766.8 -16678 -16678 0.00025716 0.00010477 0.00038097 3.3123e+05 2024-05-10 12:56:42,180 INFO [main.py:798]
{rank 0/128} MD step = 325800 step time: 00:00:00.396053 Performance: 23.447 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 12:56:50,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 89.054 -6949 9760.4 -16709 -16709 0.00025716 0.00017144 0.00040002 3.3131e+05 2024-05-10 12:57:28,046 INFO [main.py:798]
{rank 0/128} MD step = 325900 step time: 00:00:00.413306 Performance: 23.450 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-10 12:57:39,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325900 65180 91.225 -6538 9998.4 -16536 -16536 0.00032383 0.0003524 0.00030478 3.3145e+05 2024-05-10 12:58:14,230 INFO [main.py:798]
{rank 0/128} MD step = 326000 step time: 00:00:00.365110 Performance: 23.453 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-10 12:58:29,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 89.716 -6820.3 9832.9 -16653 -16653 0.00040955 0.00038097 0.00041907 3.3153e+05 2024-05-10 12:59:00,202 INFO [main.py:798]
{rank 0/128} MD step = 326100 step time: 00:00:00.325329 Performance: 23.456 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-10 12:59:12,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326100 65220 90.007 -6857.5 9864.9 -16722 -16722 0.0003905 0.00024763 0.00041907 3.3158e+05 2024-05-10 12:59:44,409 INFO [main.py:798]
{rank 0/128} MD step = 326200 step time: 00:00:00.359974 Performance: 23.458 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 12:59:57,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326200 65240 90.325 -7160.8 9899.7 -17061 -17061 0.00015239 0.00051431 0.00041907 3.3167e+05 2024-05-10 13:00:36,066 INFO [main.py:798]
{rank 0/128} MD step = 326300 step time: 00:00:00.402242 Performance: 23.461 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 13:00:47,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326300 65260 89.337 -7174 9791.5 -16965 -16965 0.00030478 0.00024763 0.00049527 3.3179e+05 2024-05-10 13:01:18,613 INFO [main.py:798]
{rank 0/128} MD step = 326400 step time: 00:00:00.297142 Performance: 23.464 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 13:01:42,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 89.735 -7151 9835 -16986 -16986 0.00033335 0.00022858 0.00045717 3.3187e+05 2024-05-10 13:02:15,968 INFO [main.py:798]
{rank 0/128} MD step = 326500 step time: 00:00:00.299399 Performance: 23.465 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 13:02:28,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 89.553 -7197.9 9815.2 -17013 -17013 0.00022858 0.00041907 0.00025716 3.3197e+05 2024-05-10 13:03:03,754 INFO [main.py:798]
{rank 0/128} MD step = 326600 step time: 00:00:00.286414 Performance: 23.468 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 13:03:20,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326600 65320 88.604 -7160.6 9711.1 -16872 -16872 0.00011429 7.6195e-05 0.00038097 3.3209e+05 2024-05-10 13:03:59,028 INFO [main.py:798]
{rank 0/128} MD step = 326700 step time: 00:00:00.298598 Performance: 23.470 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 13:04:11,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326700 65340 90.113 -7061.3 9876.5 -16938 -16938 0.00026668 0.00011429 0.00027621 3.3218e+05 2024-05-10 13:04:47,191 INFO [main.py:798]
{rank 0/128} MD step = 326800 step time: 00:00:00.309419 Performance: 23.472 ns/day 1.022 hours/ns 1.358 steps/s 2024-05-10 13:04:58,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326800 65360 89.979 -7073.4 9861.8 -16935 -16935 0.00017144 0.00045717 0.00030478 3.3228e+05 2024-05-10 13:05:30,513 INFO [main.py:798]
{rank 0/128} MD step = 326900 step time: 00:00:00.320987 Performance: 23.475 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:05:41,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326900 65380 88.848 -7365.5 9737.9 -17103 -17103 0.00026668 0.00026668 0.00028573 3.3238e+05 2024-05-10 13:06:18,138 INFO [main.py:798]
{rank 0/128} MD step = 327000 step time: 00:00:00.364673 Performance: 23.478 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:06:29,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 91.052 -7042.5 9979.4 -17022 -17022 0.00041907 0.00019049 0.00045717 3.3248e+05 2024-05-10 13:07:01,169 INFO [main.py:798]
{rank 0/128} MD step = 327100 step time: 00:00:00.352313 Performance: 23.480 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:07:12,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327100 65420 89.808 -7239.9 9843 -17083 -17083 0.00038097 0.00037145 0.00030478 3.3256e+05 2024-05-10 13:07:48,526 INFO [main.py:798]
{rank 0/128} MD step = 327200 step time: 00:00:00.313286 Performance: 23.483 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:08:30,763 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327200 65440 89.651 -7254.2 9825.8 -17080 -17080 0.00015239 0.00028573 0.00038097 3.3271e+05 2024-05-10 13:09:02,754 INFO [main.py:798]
{rank 0/128} MD step = 327300 step time: 00:00:00.293802 Performance: 23.483 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:09:15,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327300 65460 89.419 -7252.7 9800.4 -17053 -17053 0.00022858 0.00024763 0.00041907 3.3281e+05 2024-05-10 13:09:51,698 INFO [main.py:798]
{rank 0/128} MD step = 327400 step time: 00:00:00.356433 Performance: 23.485 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:10:03,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327400 65480 91.741 -6945.7 10055 -17001 -17001 0.00041907 0.00024763 0.00041907 3.3291e+05 2024-05-10 13:10:38,592 INFO [main.py:798]
{rank 0/128} MD step = 327500 step time: 00:00:00.406210 Performance: 23.488 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:10:58,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 89.376 -7309.1 9795.7 -17105 -17105 0.00036193 0.00028573 0.00051431 3.3298e+05 2024-05-10 13:11:30,981 INFO [main.py:798]
{rank 0/128} MD step = 327600 step time: 00:00:00.319339 Performance: 23.490 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:11:58,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327600 65520 90.616 -7253.4 9931.6 -17185 -17185 0.00026668 0.00041907 0.00038097 3.3309e+05 2024-05-10 13:12:37,581 INFO [main.py:798]
{rank 0/128} MD step = 327700 step time: 00:00:00.289698 Performance: 23.491 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:13:06,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327700 65540 90.944 -7115.1 9967.6 -17083 -17083 0.00030002 0.00049527 0.00045717 3.332e+05 2024-05-10 13:13:43,799 INFO [main.py:798]
{rank 0/128} MD step = 327800 step time: 00:00:00.409830 Performance: 23.491 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 13:14:02,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 89.356 -7373.2 9793.5 -17167 -17167 0.00020954 0.00019049 0.00038097 3.3324e+05 2024-05-10 13:14:35,851 INFO [main.py:798]
{rank 0/128} MD step = 327900 step time: 00:00:00.375856 Performance: 23.494 ns/day 1.022 hours/ns 1.360 steps/s 2024-05-10 13:14:48,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327900 65580 90.66 -7279.4 9936.4 -17216 -17216 0.00040002 0.00031907 0.00045717 3.3334e+05 2024-05-10 13:15:21,961 INFO [main.py:798]
{rank 0/128} MD step = 328000 step time: 00:00:00.347216 Performance: 23.496 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-10 13:15:46,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328000 65600 90.368 -7219.3 9904.5 -17124 -17124 0.00030478 0.00026668 0.00047622 3.3347e+05 2024-05-10 13:16:19,691 INFO [main.py:798]
{rank 0/128} MD step = 328100 step time: 00:00:00.282703 Performance: 23.498 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-10 13:16:51,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328100 65620 89.99 -7227 9863 -17090 -17090 0.00034288 0.00030478 0.00030478 3.3359e+05 2024-05-10 13:17:24,719 INFO [main.py:798]
{rank 0/128} MD step = 328200 step time: 00:00:00.308355 Performance: 23.499 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-10 13:17:36,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 91.381 -7150.7 10015 -17166 -17166 0.00030478 0.00041907 0.00038097 3.3369e+05 2024-05-10 13:18:07,938 INFO [main.py:798]
{rank 0/128} MD step = 328300 step time: 00:00:00.357068 Performance: 23.502 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-10 13:18:23,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328300 65660 91.256 -7129 10002 -17131 -17131 0.00040955 0.00036193 0.00049527 3.3379e+05 2024-05-10 13:18:56,371 INFO [main.py:798]
{rank 0/128} MD step = 328400 step time: 00:00:00.367177 Performance: 23.504 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-10 13:19:10,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328400 65680 89.439 -7261.1 9802.7 -17064 -17064 0.00040002 0.00045241 0.00049527 3.3389e+05 2024-05-10 13:19:45,420 INFO [main.py:798]
{rank 0/128} MD step = 328500 step time: 00:00:00.328539 Performance: 23.506 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-10 13:20:00,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 89.752 -7167.5 9836.9 -17004 -17004 0.00038097 0.0003143 0.00043812 3.3401e+05 2024-05-10 13:20:35,113 INFO [main.py:798]
{rank 0/128} MD step = 328600 step time: 00:00:00.330121 Performance: 23.509 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-10 13:20:45,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328600 65720 90.694 -7186.6 9940.2 -17127 -17127 0.00043812 0.00040002 0.00034288 3.3405e+05 2024-05-10 13:21:20,334 INFO [main.py:798]
{rank 0/128} MD step = 328700 step time: 00:00:00.372294 Performance: 23.511 ns/day 1.021 hours/ns 1.361 steps/s 2024-05-10 13:21:43,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328700 65740 89.414 -7223.2 9799.9 -17023 -17023 0.00026668 7.6195e-05 0.00045717 3.3415e+05 2024-05-10 13:22:21,596 INFO [main.py:798]
{rank 0/128} MD step = 328800 step time: 00:00:00.395109 Performance: 23.513 ns/day 1.021 hours/ns 1.361 steps/s 2024-05-10 13:22:32,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328800 65760 89.971 -7258.4 9861 -17119 -17119 0.00026668 0.00022858 0.00048574 3.3425e+05 2024-05-10 13:23:07,812 INFO [main.py:798]
{rank 0/128} MD step = 328900 step time: 00:00:00.347366 Performance: 23.515 ns/day 1.021 hours/ns 1.361 steps/s 2024-05-10 13:23:19,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328900 65780 90.648 -7088.3 9935.1 -17023 -17023 0.00041907 0.00022858 0.00043812 3.3432e+05 2024-05-10 13:23:53,966 INFO [main.py:798]
{rank 0/128} MD step = 329000 step time: 00:00:00.375630 Performance: 23.518 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-10 13:24:08,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 89.984 -7277.4 9862.4 -17140 -17140 0.00032383 0.00043812 0.00044764 3.3441e+05 2024-05-10 13:24:41,081 INFO [main.py:798]
{rank 0/128} MD step = 329100 step time: 00:00:00.373754 Performance: 23.520 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-10 13:24:54,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 89.808 -7292.6 9843 -17136 -17136 0.00037145 0.00043812 0.00049527 3.3451e+05 2024-05-10 13:25:29,660 INFO [main.py:798]
{rank 0/128} MD step = 329200 step time: 00:00:00.347975 Performance: 23.523 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-10 13:25:42,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 89.903 -7218 9853.5 -17071 -17071 0.00037145 0.00020001 0.00029525 3.3458e+05 2024-05-10 13:26:14,327 INFO [main.py:798]
{rank 0/128} MD step = 329300 step time: 00:00:00.378593 Performance: 23.526 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-10 13:26:24,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329300 65860 90.16 -7272.4 9881.6 -17154 -17154 0.00044764 0.00038097 0.00047622 3.3468e+05 2024-05-10 13:26:59,371 INFO [main.py:798]
{rank 0/128} MD step = 329400 step time: 00:00:00.281831 Performance: 23.528 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-10 13:27:12,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 89.678 -7178.5 9828.8 -17007 -17007 0.00025716 0.00030478 0.00041907 3.348e+05 2024-05-10 13:27:50,575 INFO [main.py:798]
{rank 0/128} MD step = 329500 step time: 00:00:00.347751 Performance: 23.531 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-10 13:28:13,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 90.637 -7202.3 9934 -17136 -17136 0.00029525 0.00032383 0.00036193 3.3492e+05 2024-05-10 13:28:46,089 INFO [main.py:798]
{rank 0/128} MD step = 329600 step time: 00:00:00.309337 Performance: 23.532 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-10 13:28:58,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329600 65920 88.555 -7408 9705.8 -17114 -17114 0.00040002 0.00025716 0.00036193 3.35e+05 2024-05-10 13:29:34,670 INFO [main.py:798]
{rank 0/128} MD step = 329700 step time: 00:00:00.294567 Performance: 23.535 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-10 13:30:04,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329700 65940 89.189 -7352.2 9775.2 -17127 -17127 0.00028573 0.00026668 0.00034288 3.3511e+05 2024-05-10 13:30:40,262 INFO [main.py:798]
{rank 0/128} MD step = 329800 step time: 00:00:00.372694 Performance: 23.536 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-10 13:30:55,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329800 65960 89.729 -7258.7 9834.4 -17093 -17093 0.00020954 0.00023811 0.00038097 3.3522e+05 2024-05-10 13:31:30,055 INFO [main.py:798]
{rank 0/128} MD step = 329900 step time: 00:00:00.348213 Performance: 23.538 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-10 13:31:58,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329900 65980 91.052 -7116.9 9979.4 -17096 -17096 0.00028573 0.00030478 0.00041907 3.3533e+05 2024-05-10 13:32:28,048 INFO [main.py:798]
{rank 0/128} MD step = 330000 step time: 00:00:00.354271 Performance: 23.539 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-10 13:32:46,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 89.799 -7111.3 9842.1 -16953 -16953 0.00026668 0.00053336 0.00051431 3.3543e+05 2024-05-10 13:33:18,464 INFO [main.py:798]
{rank 0/128} MD step = 330100 step time: 00:00:00.351208 Performance: 23.542 ns/day 1.019 hours/ns 1.362 steps/s 2024-05-10 13:33:53,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330100 66020 89.806 -7353.2 9842.9 -17196 -17196 0.00022858 0.00024763 0.00039526 3.3551e+05 2024-05-10 13:34:30,004 INFO [main.py:798]
{rank 0/128} MD step = 330200 step time: 00:00:00.373936 Performance: 23.542 ns/day 1.019 hours/ns 1.362 steps/s 2024-05-10 13:34:49,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330200 66040 90.866 -7227.2 9959 -17186 -17186 0.00030478 0.00038097 0.00028573 3.3559e+05 2024-05-10 13:35:22,944 INFO [main.py:798]
{rank 0/128} MD step = 330300 step time: 00:00:00.411886 Performance: 23.544 ns/day 1.019 hours/ns 1.362 steps/s 2024-05-10 13:35:36,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330300 66060 89.75 -7461.2 9836.7 -17298 -17298 0.00030478 0.00024763 0.00022858 3.3571e+05 2024-05-10 13:36:06,138 INFO [main.py:798]
{rank 0/128} MD step = 330400 step time: 00:00:00.336613 Performance: 23.547 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 13:36:18,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330400 66080 89.906 -7583.4 9853.8 -17437 -17437 0.00025716 0.00040002 0.00047622 3.3577e+05 2024-05-10 13:36:49,154 INFO [main.py:798]
{rank 0/128} MD step = 330500 step time: 00:00:00.350483 Performance: 23.550 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 13:37:20,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 89.11 -7579.8 9766.6 -17346 -17346 0.00037145 0.00026668 0.00040478 3.359e+05 2024-05-10 13:37:49,962 INFO [main.py:798]
{rank 0/128} MD step = 330600 step time: 00:00:00.362998 Performance: 23.551 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 13:38:27,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330600 66120 90.153 -7322.5 9880.9 -17203 -17203 0.00030478 0.00029525 0.00045717 3.3598e+05 2024-05-10 13:39:02,327 INFO [main.py:798]
{rank 0/128} MD step = 330700 step time: 00:00:00.376451 Performance: 23.551 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 13:39:15,641 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330700 66140 89.386 -7290.2 9796.8 -17087 -17087 0.00030478 0.00024763 0.00026668 3.361e+05 2024-05-10 13:39:46,937 INFO [main.py:798]
{rank 0/128} MD step = 330800 step time: 00:00:00.340717 Performance: 23.554 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 13:40:05,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330800 66160 89.681 -7379.5 9829.2 -17209 -17209 0.00028573 0.00034288 0.00055241 3.3618e+05 2024-05-10 13:40:40,358 INFO [main.py:798]
{rank 0/128} MD step = 330900 step time: 00:00:00.293722 Performance: 23.556 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 13:40:52,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330900 66180 89.05 -7642.3 9759.9 -17402 -17402 4.7622e-05 0.00026668 0.00038097 3.3627e+05 2024-05-10 13:41:29,075 INFO [main.py:798]
{rank 0/128} MD step = 331000 step time: 00:00:00.335955 Performance: 23.558 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 13:41:43,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331000 66200 89.563 -7545.8 9816.2 -17362 -17362 0.00048574 0.00041907 0.00041907 3.3638e+05 2024-05-10 13:42:20,514 INFO [main.py:798]
{rank 0/128} MD step = 331100 step time: 00:00:00.344004 Performance: 23.560 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 13:42:31,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331100 66220 88.206 -7734.4 9667.4 -17402 -17402 0.00041907 0.00026668 0.00054289 3.3646e+05 2024-05-10 13:43:04,171 INFO [main.py:798]
{rank 0/128} MD step = 331200 step time: 00:00:00.389396 Performance: 23.563 ns/day 1.019 hours/ns 1.364 steps/s 2024-05-10 13:43:16,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331200 66240 87.466 -7789.6 9586.4 -17376 -17376 0.00026668 0.0003143 0.00038097 3.3657e+05 2024-05-10 13:43:50,877 INFO [main.py:798]
{rank 0/128} MD step = 331300 step time: 00:00:00.338655 Performance: 23.566 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-10 13:44:06,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331300 66260 91.883 -7307 10070 -17377 -17377 0.00026668 0.00047146 0.00047622 3.3667e+05 2024-05-10 13:44:39,634 INFO [main.py:798]
{rank 0/128} MD step = 331400 step time: 00:00:00.373095 Performance: 23.568 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-10 13:44:51,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 90.145 -7568.2 9880.1 -17448 -17448 0.00030478 0.00032383 0.00040002 3.3677e+05 2024-05-10 13:45:23,936 INFO [main.py:798]
{rank 0/128} MD step = 331500 step time: 00:00:00.341097 Performance: 23.571 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-10 13:45:38,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 90.78 -7445.2 9949.6 -17395 -17395 0.00026668 0.00024763 0.0003905 3.3688e+05 2024-05-10 13:46:14,431 INFO [main.py:798]
{rank 0/128} MD step = 331600 step time: 00:00:00.261557 Performance: 23.573 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-10 13:46:25,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331600 66320 90.618 -7456.4 9931.9 -17388 -17388 0.00011429 0.00034288 0.00022858 3.3697e+05 2024-05-10 13:47:00,818 INFO [main.py:798]
{rank 0/128} MD step = 331700 step time: 00:00:00.263461 Performance: 23.576 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-10 13:47:28,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 90.344 -7627 9901.8 -17529 -17529 0.00038097 0.00032383 0.00053336 3.3709e+05 2024-05-10 13:48:02,790 INFO [main.py:798]
{rank 0/128} MD step = 331800 step time: 00:00:00.311083 Performance: 23.577 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-10 13:48:14,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 89.964 -7641.4 9860.2 -17502 -17502 0.00030478 0.00034288 0.00034288 3.372e+05 2024-05-10 13:48:52,763 INFO [main.py:798]
{rank 0/128} MD step = 331900 step time: 00:00:00.277287 Performance: 23.579 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-10 13:49:03,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331900 66380 90.54 -7489.5 9923.3 -17413 -17413 0.00036193 0.00043812 0.00043812 3.3725e+05 2024-05-10 13:49:39,124 INFO [main.py:798]
{rank 0/128} MD step = 332000 step time: 00:00:00.329277 Performance: 23.582 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-10 13:50:08,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 90.429 -7576.5 9911.1 -17488 -17488 0.00023811 0.00019049 0.0003524 3.3736e+05 2024-05-10 13:50:44,808 INFO [main.py:798]
{rank 0/128} MD step = 332100 step time: 00:00:00.397825 Performance: 23.582 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-10 13:50:55,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332100 66420 90.655 -7526.6 9935.9 -17463 -17463 0.00032383 0.00028573 0.00037145 3.3745e+05 2024-05-10 13:51:31,200 INFO [main.py:798]
{rank 0/128} MD step = 332200 step time: 00:00:00.367160 Performance: 23.585 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-10 13:51:44,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332200 66440 88.615 -7693.9 9712.3 -17406 -17406 0.0003143 0.00029525 0.00034288 3.3756e+05 2024-05-10 13:52:22,135 INFO [main.py:798]
{rank 0/128} MD step = 332300 step time: 00:00:00.294901 Performance: 23.587 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-10 13:52:35,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332300 66460 90.212 -7639.1 9887.4 -17526 -17526 0.00030478 0.00016191 0.00028573 3.3767e+05 2024-05-10 13:53:08,941 INFO [main.py:798]
{rank 0/128} MD step = 332400 step time: 00:00:00.340504 Performance: 23.590 ns/day 1.017 hours/ns 1.365 steps/s 2024-05-10 13:53:33,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332400 66480 89.71 -7489.2 9832.3 -17322 -17322 0.00024763 0.00026668 0.00038097 3.3777e+05 2024-05-10 13:54:08,565 INFO [main.py:798]
{rank 0/128} MD step = 332500 step time: 00:00:00.354590 Performance: 23.591 ns/day 1.017 hours/ns 1.365 steps/s 2024-05-10 13:54:29,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 88.323 -7799.7 9680.3 -17480 -17480 0.00028573 0.00017144 0.00036193 3.3786e+05 2024-05-10 13:55:10,030 INFO [main.py:798]
{rank 0/128} MD step = 332600 step time: 00:00:00.317868 Performance: 23.592 ns/day 1.017 hours/ns 1.365 steps/s 2024-05-10 13:55:31,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332600 66520 91.215 -7459.8 9997.3 -17457 -17457 0.00026668 0.00029525 0.00038097 3.3794e+05 2024-05-10 13:56:07,249 INFO [main.py:798]
{rank 0/128} MD step = 332700 step time: 00:00:00.409518 Performance: 23.594 ns/day 1.017 hours/ns 1.365 steps/s 2024-05-10 13:56:23,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332700 66540 90.157 -7586.1 9881.3 -17467 -17467 0.00019049 0.00022858 0.00045717 3.38e+05 2024-05-10 13:57:07,720 INFO [main.py:798]
{rank 0/128} MD step = 332800 step time: 00:00:00.444233 Performance: 23.595 ns/day 1.017 hours/ns 1.365 steps/s 2024-05-10 13:57:22,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332800 66560 90.137 -7635.7 9879.1 -17515 -17515 0.00023811 0.00028573 0.00060956 3.3812e+05 2024-05-10 13:57:54,879 INFO [main.py:798]
{rank 0/128} MD step = 332900 step time: 00:00:00.377198 Performance: 23.597 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-10 13:58:28,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332900 66580 90.124 -7743.1 9877.7 -17621 -17621 0.00011429 0.00038097 0.00030478 3.382e+05 2024-05-10 13:58:58,606 INFO [main.py:798]
{rank 0/128} MD step = 333000 step time: 00:00:00.340490 Performance: 23.598 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-10 14:00:55,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333000 66600 89.763 -7776.2 9838.2 -17614 -17614 0.00026668 0.0003143 0.00041907 3.3832e+05 2024-05-10 14:02:26,014 INFO [main.py:798]
{rank 0/128} MD step = 333100 step time: 00:00:00.296157 Performance: 23.585 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-10 14:04:37,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 90.525 -7690.3 9921.6 -17612 -17612 0.00036193 0.0002524 0.00038097 3.3845e+05 2024-05-10 14:05:32,867 INFO [main.py:798]
{rank 0/128} MD step = 333200 step time: 00:00:00.299672 Performance: 23.574 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-10 14:07:48,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333200 66640 89.692 -7862.5 9830.4 -17693 -17693 0.00015239 0.00047622 0.00032383 3.3851e+05 2024-05-10 14:09:28,026 INFO [main.py:798]
{rank 0/128} MD step = 333300 step time: 00:00:00.350725 Performance: 23.559 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-10 14:12:38,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333300 66660 90.323 -7604.7 9899.5 -17504 -17504 0.00022858 0.00032383 0.00026668 3.3862e+05 2024-05-10 14:13:16,677 INFO [main.py:798]
{rank 0/128} MD step = 333400 step time: 00:00:00.311669 Performance: 23.544 ns/day 1.019 hours/ns 1.362 steps/s 2024-05-10 14:15:19,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333400 66680 90.83 -7635.2 9955.1 -17590 -17590 0.00034288 0.00024763 0.00036193 3.3875e+05 2024-05-10 14:15:53,561 INFO [main.py:798]
{rank 0/128} MD step = 333500 step time: 00:00:00.405101 Performance: 23.536 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-10 14:18:44,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 90.314 -7605.1 9898.5 -17504 -17504 0.00034288 0.00057146 0.00047622 3.3887e+05 2024-05-10 14:19:18,282 INFO [main.py:798]
{rank 0/128} MD step = 333600 step time: 00:00:00.294563 Performance: 23.523 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-10 14:21:40,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333600 66720 89.5 -7791.8 9809.3 -17601 -17601 0.00038097 0.00036193 0.00044288 3.3898e+05 2024-05-10 14:22:12,918 INFO [main.py:798]
{rank 0/128} MD step = 333700 step time: 00:00:00.276192 Performance: 23.514 ns/day 1.021 hours/ns 1.361 steps/s 2024-05-10 14:24:42,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333700 66740 88.826 -7716.5 9735.5 -17452 -17452 0.00041907 0.00045241 0.00022858 3.3909e+05 2024-05-10 14:25:13,354 INFO [main.py:798]
{rank 0/128} MD step = 333800 step time: 00:00:00.331138 Performance: 23.503 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-10 14:27:25,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333800 66760 90.091 -7697 9874.1 -17571 -17571 0.00024763 0.00020954 0.00045717 3.3917e+05 2024-05-10 14:27:55,853 INFO [main.py:798]
{rank 0/128} MD step = 333900 step time: 00:00:00.313107 Performance: 23.495 ns/day 1.022 hours/ns 1.360 steps/s 2024-05-10 14:30:10,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333900 66780 90.39 -7572.7 9906.9 -17480 -17480 0.0003143 0.00022858 0.00041907 3.3928e+05 2024-05-10 14:30:46,605 INFO [main.py:798]
{rank 0/128} MD step = 334000 step time: 00:00:00.378963 Performance: 23.486 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 14:32:35,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 90.231 -7639.2 9889.5 -17529 -17529 0.00046669 0.00028573 0.00043812 3.3938e+05 2024-05-10 14:33:10,604 INFO [main.py:798]
{rank 0/128} MD step = 334100 step time: 00:00:00.313291 Performance: 23.479 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-10 14:34:38,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 89.597 -7789.8 9820 -17610 -17610 0.00032383 0.00034288 0.00051431 3.3943e+05 2024-05-10 14:35:12,227 INFO [main.py:798]
{rank 0/128} MD step = 334200 step time: 00:00:00.398303 Performance: 23.474 ns/day 1.022 hours/ns 1.358 steps/s 2024-05-10 14:36:20,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334200 66840 91.133 -7681.5 9988.3 -17670 -17670 0.00022858 0.00019049 0.00049527 3.3953e+05 2024-05-10 14:36:57,700 INFO [main.py:798]
{rank 0/128} MD step = 334300 step time: 00:00:00.307832 Performance: 23.471 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 14:38:46,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334300 66860 91.261 -7717.3 10002 -17720 -17720 0.00026668 0.00038574 0.00053336 3.3965e+05 2024-05-10 14:39:19,994 INFO [main.py:798]
{rank 0/128} MD step = 334400 step time: 00:00:00.410509 Performance: 23.465 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 14:40:59,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334400 66880 89.204 -7973.2 9776.8 -17750 -17750 0.00026668 0.00036193 0.00034288 3.3972e+05 2024-05-10 14:41:34,705 INFO [main.py:798]
{rank 0/128} MD step = 334500 step time: 00:00:00.410046 Performance: 23.459 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-10 14:43:08,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 89.184 -8121.1 9774.7 -17896 -17896 0.00019049 0.00049527 0.00047622 3.3981e+05 2024-05-10 14:43:37,478 INFO [main.py:798]
{rank 0/128} MD step = 334600 step time: 00:00:00.354272 Performance: 23.454 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-10 14:44:50,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334600 66920 90.549 -7932 9924.3 -17856 -17856 0.00027621 0.00040002 0.00034764 3.3994e+05 2024-05-10 14:45:23,070 INFO [main.py:798]
{rank 0/128} MD step = 334700 step time: 00:00:00.354346 Performance: 23.451 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-10 14:46:25,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334700 66940 89.317 -7905.9 9789.3 -17695 -17695 0.00027621 0.00032383 0.00047622 3.4005e+05 2024-05-10 14:47:01,765 INFO [main.py:798]
{rank 0/128} MD step = 334800 step time: 00:00:00.275916 Performance: 23.449 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 14:47:42,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334800 66960 90.438 -7804 9912.1 -17716 -17716 0.00032383 0.00028573 0.00049527 3.4015e+05 2024-05-10 14:48:15,106 INFO [main.py:798]
{rank 0/128} MD step = 334900 step time: 00:00:00.317663 Performance: 23.449 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 14:49:25,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334900 66980 90.019 -8005.6 9866.2 -17872 -17872 0.00028573 0.00038097 0.00030478 3.4023e+05 2024-05-10 14:49:54,743 INFO [main.py:798]
{rank 0/128} MD step = 335000 step time: 00:00:00.294028 Performance: 23.446 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 14:51:03,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335000 67000 90.878 -7968.7 9960.4 -17929 -17929 3.8097e-05 0.00015239 0.00032383 3.4033e+05 2024-05-10 14:51:40,547 INFO [main.py:798]
{rank 0/128} MD step = 335100 step time: 00:00:00.333191 Performance: 23.443 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 14:52:26,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335100 67020 90.19 -7995 9885 -17880 -17880 0.00017144 0.00032383 0.00057146 3.4045e+05 2024-05-10 14:53:01,072 INFO [main.py:798]
{rank 0/128} MD step = 335200 step time: 00:00:00.317580 Performance: 23.443 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 14:53:52,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 91.09 -7940.1 9983.6 -17924 -17924 0.00026668 0.00036193 0.00045717 3.406e+05 2024-05-10 14:54:32,141 INFO [main.py:798]
{rank 0/128} MD step = 335300 step time: 00:00:00.628846 Performance: 23.441 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-10 14:55:27,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335300 67060 89.926 -8104.6 9856 -17961 -17961 0.00034288 0.00026668 0.00043812 3.407e+05 2024-05-10 14:56:26,217 INFO [main.py:798]
{rank 0/128} MD step = 335400 step time: 00:00:00.344925 Performance: 23.437 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 14:57:12,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335400 67080 89.996 -7990.1 9863.7 -17854 -17854 0.00041907 0.00022382 0.00045717 3.4083e+05 2024-05-10 14:57:46,607 INFO [main.py:798]
{rank 0/128} MD step = 335500 step time: 00:00:00.364339 Performance: 23.436 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 14:58:56,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 90.268 -7995.8 9893.5 -17889 -17889 0.00040002 0.00030478 0.00030478 3.4095e+05 2024-05-10 14:59:30,584 INFO [main.py:798]
{rank 0/128} MD step = 335600 step time: 00:00:00.355904 Performance: 23.434 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 15:00:23,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 90.408 -7810.4 9908.8 -17719 -17719 0.00019049 0.00028097 0.00036193 3.4104e+05 2024-05-10 15:00:58,574 INFO [main.py:798]
{rank 0/128} MD step = 335700 step time: 00:00:00.348106 Performance: 23.432 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 15:02:22,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335700 67140 89.271 -8013.4 9784.2 -17798 -17798 0.00020954 0.0003524 0.00043812 3.4112e+05 2024-05-10 15:02:59,966 INFO [main.py:798]
{rank 0/128} MD step = 335800 step time: 00:00:00.299362 Performance: 23.428 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-10 15:04:10,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335800 67160 89.693 -7899 9830.5 -17729 -17729 0.00023811 0.00041907 0.00034288 3.4122e+05 2024-05-10 15:04:48,115 INFO [main.py:798]
{rank 0/128} MD step = 335900 step time: 00:00:00.294982 Performance: 23.425 ns/day 1.025 hours/ns 1.356 steps/s 2024-05-10 15:05:46,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 91.246 -7806.8 10001 -17807 -17807 0.0003143 0.00027621 0.00028573 3.4133e+05 2024-05-10 15:06:20,207 INFO [main.py:798]
{rank 0/128} MD step = 336000 step time: 00:00:00.335902 Performance: 23.423 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:07:10,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 90.662 -7977 9936.7 -17914 -17914 0.00022858 0.00022858 0.00036193 3.4142e+05 2024-05-10 15:07:42,138 INFO [main.py:798]
{rank 0/128} MD step = 336100 step time: 00:00:00.332317 Performance: 23.422 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:08:31,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336100 67220 88.558 -8224.2 9706 -17930 -17930 0.00015239 0.00034288 0.00040955 3.4154e+05 2024-05-10 15:09:07,910 INFO [main.py:798]
{rank 0/128} MD step = 336200 step time: 00:00:00.319824 Performance: 23.421 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:09:56,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336200 67240 89.525 -8145.6 9812.1 -17958 -17958 0.00040955 0.00017144 0.00041907 3.4164e+05 2024-05-10 15:10:30,194 INFO [main.py:798]
{rank 0/128} MD step = 336300 step time: 00:00:00.331453 Performance: 23.420 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:11:22,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 89.861 -8016.6 9848.8 -17865 -17865 0.00024763 0.00030478 0.00053336 3.4178e+05 2024-05-10 15:12:05,783 INFO [main.py:798]
{rank 0/128} MD step = 336400 step time: 00:00:00.268073 Performance: 23.418 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:12:38,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336400 67280 88.728 -8197.6 9724.7 -17922 -17922 0.00038097 0.00026668 0.00041907 3.4188e+05 2024-05-10 15:13:30,955 INFO [main.py:798]
{rank 0/128} MD step = 336500 step time: 00:00:00.342535 Performance: 23.417 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:14:06,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 90.013 -8138.4 9865.6 -18004 -18004 0.00011429 0.00038097 0.00045717 3.42e+05 2024-05-10 15:14:38,678 INFO [main.py:798]
{rank 0/128} MD step = 336600 step time: 00:00:00.355803 Performance: 23.418 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:15:22,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336600 67320 89.259 -8110 9782.9 -17893 -17893 0.00011429 0.00024763 0.00038097 3.4211e+05 2024-05-10 15:15:52,887 INFO [main.py:798]
{rank 0/128} MD step = 336700 step time: 00:00:00.291378 Performance: 23.417 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:16:42,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 89.741 -8030 9835.7 -17866 -17866 0.0003524 0.00026668 0.00051431 3.4221e+05 2024-05-10 15:17:13,814 INFO [main.py:798]
{rank 0/128} MD step = 336800 step time: 00:00:00.262436 Performance: 23.417 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:18:33,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336800 67360 89.769 -8263.7 9838.8 -18102 -18102 0.00020001 0.00026668 0.00040002 3.4231e+05 2024-05-10 15:19:03,539 INFO [main.py:798]
{rank 0/128} MD step = 336900 step time: 00:00:00.312678 Performance: 23.413 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:20:12,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 90.477 -8053.7 9916.3 -17970 -17970 0.00012382 0.00026668 0.00036193 3.4243e+05 2024-05-10 15:20:44,585 INFO [main.py:798]
{rank 0/128} MD step = 337000 step time: 00:00:00.315532 Performance: 23.411 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:21:42,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 90.331 -8183.7 9900.4 -18084 -18084 0.00024287 0.00046193 0.00041907 3.4247e+05 2024-05-10 15:22:15,400 INFO [main.py:798]
{rank 0/128} MD step = 337100 step time: 00:00:00.378217 Performance: 23.409 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:23:09,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337100 67420 90.267 -8095.1 9893.4 -17989 -17989 7.6195e-05 0.00030478 0.00047622 3.4256e+05 2024-05-10 15:23:51,070 INFO [main.py:798]
{rank 0/128} MD step = 337200 step time: 00:00:00.352261 Performance: 23.407 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:24:30,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337200 67440 89.908 -7837.9 9854 -17692 -17692 0.00019049 0.0003143 0.00047622 3.4269e+05 2024-05-10 15:25:05,960 INFO [main.py:798]
{rank 0/128} MD step = 337300 step time: 00:00:00.293690 Performance: 23.407 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:25:45,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 89.857 -8194.7 9848.4 -18043 -18043 0.00032383 0.00028573 0.00038097 3.4274e+05 2024-05-10 15:26:20,537 INFO [main.py:798]
{rank 0/128} MD step = 337400 step time: 00:00:00.362951 Performance: 23.407 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:27:09,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337400 67480 89.572 -8169.1 9817.2 -17986 -17986 0.00022858 0.00034288 0.00038097 3.4286e+05 2024-05-10 15:27:41,826 INFO [main.py:798]
{rank 0/128} MD step = 337500 step time: 00:00:00.321408 Performance: 23.406 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:28:33,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337500 67500 90.046 -8297.6 9869.2 -18167 -18167 0.00017144 0.00028573 0.00038097 3.4293e+05 2024-05-10 15:29:08,258 INFO [main.py:798]
{rank 0/128} MD step = 337600 step time: 00:00:00.282963 Performance: 23.405 ns/day 1.025 hours/ns 1.354 steps/s 2024-05-10 15:29:45,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337600 67520 90.295 -8316.7 9896.5 -18213 -18213 0.00014287 0.00047622 0.00043812 3.4304e+05 2024-05-10 15:30:19,780 INFO [main.py:798]
{rank 0/128} MD step = 337700 step time: 00:00:00.355601 Performance: 23.405 ns/day 1.025 hours/ns 1.354 steps/s 2024-05-10 15:31:00,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 90.354 -8247.3 9902.9 -18150 -18150 0.00034288 0.00015239 0.00049527 3.4314e+05 2024-05-10 15:31:34,453 INFO [main.py:798]
{rank 0/128} MD step = 337800 step time: 00:00:00.334668 Performance: 23.405 ns/day 1.025 hours/ns 1.354 steps/s 2024-05-10 15:32:14,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337800 67560 91.013 -8282.2 9975.1 -18257 -18257 0.00017144 0.00026668 0.00036193 3.4324e+05 2024-05-10 15:32:48,254 INFO [main.py:798]
{rank 0/128} MD step = 337900 step time: 00:00:00.416833 Performance: 23.405 ns/day 1.025 hours/ns 1.354 steps/s 2024-05-10 15:33:21,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337900 67580 89.123 -8432.6 9768 -18201 -18201 0.00019049 0.00030478 0.00043812 3.434e+05 2024-05-10 15:33:52,161 INFO [main.py:798]
{rank 0/128} MD step = 338000 step time: 00:00:00.356358 Performance: 23.406 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 15:34:44,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338000 67600 88.721 -8331.7 9724 -18056 -18056 0.00037145 0.00027144 0.00028573 3.4349e+05 2024-05-10 15:35:19,916 INFO [main.py:798]
{rank 0/128} MD step = 338100 step time: 00:00:00.333365 Performance: 23.405 ns/day 1.025 hours/ns 1.354 steps/s 2024-05-10 15:35:51,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338100 67620 90.906 -8205.8 9963.4 -18169 -18169 0.00026668 0.00034288 0.00052384 3.4358e+05 2024-05-10 15:36:26,406 INFO [main.py:798]
{rank 0/128} MD step = 338200 step time: 00:00:00.301139 Performance: 23.406 ns/day 1.025 hours/ns 1.354 steps/s 2024-05-10 15:37:36,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 89.801 -8325.2 9842.3 -18168 -18168 0.00019049 0.00035716 0.00055241 3.437e+05 2024-05-10 15:38:11,110 INFO [main.py:798]
{rank 0/128} MD step = 338300 step time: 00:00:00.307668 Performance: 23.403 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:39:00,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 90.636 -8242.4 9933.8 -18176 -18176 0.00022858 0.00028573 0.00038097 3.4377e+05 2024-05-10 15:39:32,648 INFO [main.py:798]
{rank 0/128} MD step = 338400 step time: 00:00:00.255535 Performance: 23.402 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:40:07,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338400 67680 91.118 -8003.8 9986.7 -17990 -17990 0.00026668 0.00024763 0.00047622 3.4392e+05 2024-05-10 15:40:41,848 INFO [main.py:798]
{rank 0/128} MD step = 338500 step time: 00:00:00.308158 Performance: 23.402 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:41:23,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 89.611 -8236.7 9821.4 -18058 -18058 0.00030478 0.00041907 0.00047622 3.4397e+05 2024-05-10 15:41:58,757 INFO [main.py:798]
{rank 0/128} MD step = 338600 step time: 00:00:00.302466 Performance: 23.402 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:42:41,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338600 67720 89.733 -8321.6 9834.9 -18156 -18156 0.00015239 0.00030478 0.00029525 3.4411e+05 2024-05-10 15:43:11,234 INFO [main.py:798]
{rank 0/128} MD step = 338700 step time: 00:00:00.291407 Performance: 23.402 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:44:34,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338700 67740 90.319 -8396.9 9899.1 -18296 -18296 0.00019525 0.00015239 0.00038097 3.4417e+05 2024-05-10 15:45:07,556 INFO [main.py:798]
{rank 0/128} MD step = 338800 step time: 00:00:00.321081 Performance: 23.398 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:45:56,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 89.94 -8521.5 9857.6 -18379 -18379 0.00034288 0.00026668 0.00045717 3.4426e+05 2024-05-10 15:46:27,553 INFO [main.py:798]
{rank 0/128} MD step = 338900 step time: 00:00:00.302259 Performance: 23.398 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:47:08,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 90.523 -8303.7 9921.5 -18225 -18225 0.00029525 0.00015239 0.00026668 3.4437e+05 2024-05-10 15:47:43,475 INFO [main.py:798]
{rank 0/128} MD step = 339000 step time: 00:00:00.345332 Performance: 23.398 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:48:28,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 89.355 -8387.9 9793.4 -18181 -18181 0.00032859 0.00032383 0.00045717 3.4453e+05 2024-05-10 15:49:00,810 INFO [main.py:798]
{rank 0/128} MD step = 339100 step time: 00:00:00.325292 Performance: 23.397 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:49:37,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339100 67820 89.992 -8315.6 9863.2 -18179 -18179 0.00022858 0.00022858 0.00034288 3.4461e+05 2024-05-10 15:50:08,895 INFO [main.py:798]
{rank 0/128} MD step = 339200 step time: 00:00:00.310556 Performance: 23.398 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:50:46,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339200 67840 90.591 -8398.1 9928.8 -18327 -18327 0.00038097 0.00038097 0.00051431 3.4469e+05 2024-05-10 15:51:23,459 INFO [main.py:798]
{rank 0/128} MD step = 339300 step time: 00:00:00.280497 Performance: 23.398 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:51:59,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339300 67860 90.771 -8278.4 9948.6 -18227 -18227 0.00022858 0.00038097 0.00045717 3.4482e+05 2024-05-10 15:52:33,878 INFO [main.py:798]
{rank 0/128} MD step = 339400 step time: 00:00:00.284998 Performance: 23.398 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:53:03,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339400 67880 88.84 -8369.6 9736.9 -18107 -18107 0.00020954 0.00025716 0.00040002 3.4494e+05 2024-05-10 15:53:36,002 INFO [main.py:798]
{rank 0/128} MD step = 339500 step time: 00:00:00.323785 Performance: 23.399 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:53:55,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339500 67900 89.045 -8276.3 9759.5 -18036 -18036 0.00020954 0.00043812 0.00036193 3.4504e+05 2024-05-10 15:54:30,319 INFO [main.py:798]
{rank 0/128} MD step = 339600 step time: 00:00:00.365854 Performance: 23.401 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:55:46,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339600 67920 89.551 -8216.6 9814.9 -18032 -18032 0.00036193 0.00038097 0.00045717 3.4512e+05 2024-05-10 15:56:17,150 INFO [main.py:798]
{rank 0/128} MD step = 339700 step time: 00:00:00.339515 Performance: 23.398 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:57:01,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 89.846 -8207.7 9847.2 -18055 -18055 0.00030478 0.00047622 0.00040002 3.4525e+05 2024-05-10 15:57:37,415 INFO [main.py:798]
{rank 0/128} MD step = 339800 step time: 00:00:00.302647 Performance: 23.397 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 15:58:19,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 90.859 -8309 9958.3 -18267 -18267 0.00026668 0.00028573 0.00053336 3.453e+05 2024-05-10 15:58:52,613 INFO [main.py:798]
{rank 0/128} MD step = 339900 step time: 00:00:00.339666 Performance: 23.397 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 16:00:09,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339900 67980 88.673 -8408.7 9718.7 -18127 -18127 0.00036193 0.00045717 0.00051431 3.454e+05 2024-05-10 16:00:42,620 INFO [main.py:798]
{rank 0/128} MD step = 340000 step time: 00:00:00.327705 Performance: 23.394 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 16:01:38,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 91.456 -8004.8 10024 -18028 -18028 0.00028573 0.00041907 0.0004286 3.4554e+05 2024-05-10 16:02:11,216 INFO [main.py:798]
{rank 0/128} MD step = 340100 step time: 00:00:00.262847 Performance: 23.392 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 16:03:30,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340100 68020 90.539 -8187.7 9923.2 -18111 -18111 0.00040002 0.00027621 0.00030478 3.4562e+05 2024-05-10 16:04:02,444 INFO [main.py:798]
{rank 0/128} MD step = 340200 step time: 00:00:00.296530 Performance: 23.389 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 16:04:54,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340200 68040 89.59 -8493.9 9819.2 -18313 -18313 0.00023811 0.00041907 0.00044288 3.457e+05 2024-05-10 16:06:28,160 INFO [main.py:798]
{rank 0/128} MD step = 340300 step time: 00:00:00.306089 Performance: 23.382 ns/day 1.026 hours/ns 1.353 steps/s 2024-05-10 16:07:20,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340300 68060 89.53 -8478.3 9812.6 -18291 -18291 0.00028573 0.00020954 0.00041907 3.4582e+05 2024-05-10 16:07:50,148 INFO [main.py:798]
{rank 0/128} MD step = 340400 step time: 00:00:00.332255 Performance: 23.381 ns/day 1.026 hours/ns 1.353 steps/s 2024-05-10 16:08:45,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340400 68080 89.376 -8545.2 9795.8 -18341 -18341 0.00015239 0.00040955 0.00034288 3.4594e+05 2024-05-10 16:09:15,934 INFO [main.py:798]
{rank 0/128} MD step = 340500 step time: 00:00:00.288343 Performance: 23.380 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 16:10:14,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340500 68100 89.169 -8364.5 9773 -18138 -18138 0.00022858 0.00029525 0.00038097 3.4609e+05 2024-05-10 16:10:47,695 INFO [main.py:798]
{rank 0/128} MD step = 340600 step time: 00:00:00.335146 Performance: 23.379 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 16:13:09,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340600 68120 90.575 -8145 9927.1 -18072 -18072 0.00026668 0.00022858 0.00028573 3.4617e+05 2024-05-10 16:13:37,589 INFO [main.py:798]
{rank 0/128} MD step = 340700 step time: 00:00:00.276969 Performance: 23.370 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 16:16:50,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340700 68140 90.869 -8117.3 9959.3 -18077 -18077 0.0001762 0.00043812 0.00041907 3.4624e+05 2024-05-10 16:17:21,952 INFO [main.py:798]
{rank 0/128} MD step = 340800 step time: 00:00:00.257731 Performance: 23.356 ns/day 1.028 hours/ns 1.352 steps/s 2024-05-10 16:21:34,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340800 68160 90.788 -8181.2 9950.5 -18132 -18132 0.00026668 0.00026668 0.00030478 3.4635e+05 2024-05-10 16:22:05,730 INFO [main.py:798]
{rank 0/128} MD step = 340900 step time: 00:00:00.280110 Performance: 23.336 ns/day 1.028 hours/ns 1.350 steps/s 2024-05-10 16:25:56,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340900 68180 90.256 -8324.2 9892.2 -18216 -18216 0.00019049 0.00030478 0.00049527 3.4643e+05 2024-05-10 16:26:27,115 INFO [main.py:798]
{rank 0/128} MD step = 341000 step time: 00:00:00.269021 Performance: 23.319 ns/day 1.029 hours/ns 1.349 steps/s 2024-05-10 16:31:15,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 89.692 -8221.9 9830.4 -18052 -18052 0.00026668 0.00047622 0.00036669 3.4656e+05 2024-05-10 16:31:46,024 INFO [main.py:798]
{rank 0/128} MD step = 341100 step time: 00:00:00.303640 Performance: 23.297 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 16:36:27,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341100 68220 89.943 -8119.2 9857.9 -17977 -17977 0.00025716 0.00030478 0.00038097 3.4665e+05 2024-05-10 16:37:06,613 INFO [main.py:798]
{rank 0/128} MD step = 341200 step time: 00:00:00.278974 Performance: 23.274 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 16:41:02,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 90.621 -8044.9 9932.2 -17977 -17977 0.00026668 0.00041907 0.00046431 3.4676e+05 2024-05-10 16:41:37,098 INFO [main.py:798]
{rank 0/128} MD step = 341300 step time: 00:00:00.279564 Performance: 23.256 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 16:44:40,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341300 68260 89.202 -8255.9 9776.6 -18032 -18032 0.00022858 0.00034288 0.00038097 3.4687e+05 2024-05-10 16:45:08,498 INFO [main.py:798]
{rank 0/128} MD step = 341400 step time: 00:00:00.285487 Performance: 23.243 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 16:48:54,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341400 68280 90.071 -8111.6 9871.9 -17983 -17983 0.00026668 0.00026668 0.00045717 3.4697e+05 2024-05-10 16:49:27,836 INFO [main.py:798]
{rank 0/128} MD step = 341500 step time: 00:00:00.307767 Performance: 23.226 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 16:52:50,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 89.984 -8258.9 9862.3 -18121 -18121 0.00030478 0.00041907 0.00041907 3.4704e+05 2024-05-10 16:53:34,001 INFO [main.py:798]
{rank 0/128} MD step = 341600 step time: 00:00:00.331109 Performance: 23.211 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 16:57:25,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341600 68320 90.704 -8111 9941.3 -18052 -18052 0.00030478 9.5243e-06 0.00044764 3.4717e+05 2024-05-10 16:58:20,187 INFO [main.py:798]
{rank 0/128} MD step = 341700 step time: 00:00:00.327680 Performance: 23.191 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 17:00:08,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 91.319 -7891.2 10009 -17900 -17900 0.00030478 0.00024763 0.00036193 3.4728e+05 2024-05-10 17:00:38,976 INFO [main.py:798]
{rank 0/128} MD step = 341800 step time: 00:00:00.298902 Performance: 23.186 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 17:02:04,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 90.848 -8101.9 9957 -18059 -18059 0.00020001 0.00034288 0.00041907 3.4737e+05 2024-05-10 17:02:43,813 INFO [main.py:798]
{rank 0/128} MD step = 341900 step time: 00:00:00.317969 Performance: 23.181 ns/day 1.035 hours/ns 1.341 steps/s 2024-05-10 17:06:18,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341900 68380 88.981 -8351.6 9752.5 -18104 -18104 5.7146e-05 0.00025716 0.00036193 3.4749e+05 2024-05-10 17:06:47,730 INFO [main.py:798]
{rank 0/128} MD step = 342000 step time: 00:00:00.323101 Performance: 23.166 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 17:12:19,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 90.22 -8124.2 9888.2 -18012 -18012 0.00049527 0.00011429 0.00032383 3.4762e+05 2024-05-10 17:13:11,947 INFO [main.py:798]
{rank 0/128} MD step = 342100 step time: 00:00:00.249879 Performance: 23.138 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 17:17:32,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342100 68420 89.514 -8344.2 9810.9 -18155 -18155 0.00019049 0.00024763 0.00046669 3.4768e+05 2024-05-10 17:18:01,253 INFO [main.py:798]
{rank 0/128} MD step = 342200 step time: 00:00:00.281581 Performance: 23.118 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 17:20:35,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342200 68440 89.955 -8266 9859.2 -18125 -18125 0.00019049 0.00028573 0.00022858 3.4782e+05 2024-05-10 17:21:09,650 INFO [main.py:798]
{rank 0/128} MD step = 342300 step time: 00:00:00.326595 Performance: 23.108 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 17:23:42,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 90.019 -8296.4 9866.2 -18163 -18163 5.7146e-05 3.8097e-05 0.00049527 3.4792e+05 2024-05-10 17:24:11,026 INFO [main.py:798]
{rank 0/128} MD step = 342400 step time: 00:00:00.331296 Performance: 23.098 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 17:26:50,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342400 68480 89.2 -8267.8 9776.4 -18044 -18044 0.00049527 0.00011429 0.00030478 3.4801e+05 2024-05-10 17:27:24,660 INFO [main.py:798]
{rank 0/128} MD step = 342500 step time: 00:00:00.318389 Performance: 23.088 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 17:31:55,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 89.082 -8205.6 9763.5 -17969 -17969 0.00034288 0.00038097 0.00029525 3.4808e+05 2024-05-10 17:32:25,918 INFO [main.py:798]
{rank 0/128} MD step = 342600 step time: 00:00:00.270733 Performance: 23.067 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 17:37:12,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 88.728 -8512.5 9724.6 -18237 -18237 0.00041907 0.00026668 0.00038097 3.4817e+05 2024-05-10 17:37:42,443 INFO [main.py:798]
{rank 0/128} MD step = 342700 step time: 00:00:00.310952 Performance: 23.045 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 17:42:29,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 88.857 -8398.6 9738.9 -18137 -18137 0.0003143 0.00023811 0.00041907 3.4828e+05 2024-05-10 17:43:01,673 INFO [main.py:798]
{rank 0/128} MD step = 342800 step time: 00:00:00.323115 Performance: 23.024 ns/day 1.042 hours/ns 1.332 steps/s 2024-05-10 17:45:42,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342800 68560 91.671 -8274.8 10047 -18322 -18322 0.00016191 0.00011429 0.00045717 3.484e+05 2024-05-10 17:46:19,077 INFO [main.py:798]
{rank 0/128} MD step = 342900 step time: 00:00:00.277666 Performance: 23.013 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 17:50:11,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342900 68580 89.496 -8321.2 9808.9 -18130 -18130 0.00038097 0.00041907 0.00049527 3.485e+05 2024-05-10 17:50:40,738 INFO [main.py:798]
{rank 0/128} MD step = 343000 step time: 00:00:00.271708 Performance: 22.996 ns/day 1.044 hours/ns 1.331 steps/s 2024-05-10 17:53:54,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343000 68600 90.313 -8354.2 9898.4 -18253 -18253 0.00045717 0.00030478 0.00036193 3.486e+05 2024-05-10 17:54:23,600 INFO [main.py:798]
{rank 0/128} MD step = 343100 step time: 00:00:00.302233 Performance: 22.983 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 17:56:55,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343100 68620 89.266 -8558.4 9783.6 -18342 -18342 0.00017144 0.00013334 0.00038097 3.4868e+05 2024-05-10 17:57:36,464 INFO [main.py:798]
{rank 0/128} MD step = 343200 step time: 00:00:00.297720 Performance: 22.972 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 17:59:39,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343200 68640 89.806 -8440.6 9842.8 -18283 -18283 0.00019049 0.00026668 0.00038097 3.4879e+05 2024-05-10 18:00:11,225 INFO [main.py:798]
{rank 0/128} MD step = 343300 step time: 00:00:00.304969 Performance: 22.965 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 18:02:49,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 90.9 -8323.8 9962.7 -18287 -18287 0.00045717 0.00027621 0.00041907 3.4894e+05 2024-05-10 18:03:25,766 INFO [main.py:798]
{rank 0/128} MD step = 343400 step time: 00:00:00.250373 Performance: 22.955 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 18:05:41,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343400 68680 91.271 -8564 10003 -18567 -18567 0.00020954 0.00017144 0.00041907 3.4899e+05 2024-05-10 18:06:18,453 INFO [main.py:798]
{rank 0/128} MD step = 343500 step time: 00:00:00.290864 Performance: 22.946 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 18:07:37,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 90.603 -8571.5 9930.2 -18502 -18502 0.00020001 0.0002143 0.00049527 3.4911e+05 2024-05-10 18:09:38,486 INFO [main.py:798]
{rank 0/128} MD step = 343600 step time: 00:00:00.320450 Performance: 22.935 ns/day 1.046 hours/ns 1.327 steps/s 2024-05-10 18:11:52,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343600 68720 90.186 -8441.2 9884.5 -18326 -18326 0.00049527 0.00027144 0.0003143 3.4925e+05 2024-05-10 18:12:18,122 INFO [main.py:798]
{rank 0/128} MD step = 343700 step time: 00:00:00.250152 Performance: 22.928 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 18:13:59,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343700 68740 90.223 -8419.2 9888.5 -18308 -18308 0.00038097 0.00030478 0.00038097 3.4935e+05 2024-05-10 18:14:34,924 INFO [main.py:798]
{rank 0/128} MD step = 343800 step time: 00:00:00.253512 Performance: 22.922 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 18:16:29,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343800 68760 89.902 -8366.9 9853.3 -18220 -18220 0.00022858 0.00030478 0.00043812 3.4947e+05 2024-05-10 18:17:03,177 INFO [main.py:798]
{rank 0/128} MD step = 343900 step time: 00:00:00.258687 Performance: 22.916 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 18:18:43,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 91.357 -8211.6 10013 -18224 -18224 0.00030478 0.00020954 0.00032383 3.4957e+05 2024-05-10 18:19:30,601 INFO [main.py:798]
{rank 0/128} MD step = 344000 step time: 00:00:00.255749 Performance: 22.909 ns/day 1.048 hours/ns 1.326 steps/s 2024-05-10 18:21:34,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 89.642 -8465.9 9824.8 -18291 -18291 0.00020954 0.00028573 0.0004286 3.4972e+05 2024-05-10 18:22:10,012 INFO [main.py:798]
{rank 0/128} MD step = 344100 step time: 00:00:00.257626 Performance: 22.902 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 18:25:10,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 89.488 -8483.4 9808 -18291 -18291 0.00029049 0.00030478 0.00039526 3.4979e+05 2024-05-10 18:25:36,597 INFO [main.py:798]
{rank 0/128} MD step = 344200 step time: 00:00:00.250313 Performance: 22.890 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 18:27:58,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 90.894 -8265.5 9962 -18228 -18228 0.00011429 0.00020954 0.00057146 3.4992e+05 2024-05-10 18:28:27,336 INFO [main.py:798]
{rank 0/128} MD step = 344300 step time: 00:00:00.353116 Performance: 22.882 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 18:30:34,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 90.121 -8406.1 9877.4 -18283 -18283 0.00026668 0.00030716 0.00041907 3.5006e+05 2024-05-10 18:31:09,801 INFO [main.py:798]
{rank 0/128} MD step = 344400 step time: 00:00:00.334212 Performance: 22.874 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 18:32:39,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344400 68880 90.406 -8348 9908.6 -18257 -18257 0.00022858 0.00041907 0.00036193 3.5016e+05 2024-05-10 18:33:05,512 INFO [main.py:798]
{rank 0/128} MD step = 344500 step time: 00:00:00.270916 Performance: 22.871 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 18:34:57,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344500 68900 89.319 -8447 9789.5 -18237 -18237 0.00038097 0.00014763 0.00040002 3.5026e+05 2024-05-10 18:35:25,028 INFO [main.py:798]
{rank 0/128} MD step = 344600 step time: 00:00:00.282112 Performance: 22.865 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 18:37:55,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 89.904 -8408.2 9853.5 -18262 -18262 -3.8097e-05 0.00032383 0.00055241 3.5039e+05 2024-05-10 18:38:26,536 INFO [main.py:798]
{rank 0/128} MD step = 344700 step time: 00:00:00.330748 Performance: 22.856 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 18:40:03,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344700 68940 89.779 -8502.5 9839.9 -18342 -18342 0.00030478 0.00036193 0.00032383 3.5049e+05 2024-05-10 18:40:31,449 INFO [main.py:798]
{rank 0/128} MD step = 344800 step time: 00:00:00.277543 Performance: 22.852 ns/day 1.050 hours/ns 1.322 steps/s 2024-05-10 18:41:56,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344800 68960 88.254 -8648.3 9672.7 -18321 -18321 0.00041907 0.00016191 0.00045717 3.5061e+05 2024-05-10 18:42:29,283 INFO [main.py:798]
{rank 0/128} MD step = 344900 step time: 00:00:00.331577 Performance: 22.848 ns/day 1.050 hours/ns 1.322 steps/s 2024-05-10 18:43:56,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 90.395 -8530.5 9907.4 -18438 -18438 0.0003143 0.00041907 0.00041907 3.5071e+05 2024-05-10 18:44:30,807 INFO [main.py:798]
{rank 0/128} MD step = 345000 step time: 00:00:00.252411 Performance: 22.844 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 18:45:35,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 90.006 -8567.7 9864.8 -18433 -18433 0.00026668 0.00029525 0.0004286 3.5079e+05 2024-05-10 18:46:03,033 INFO [main.py:798]
{rank 0/128} MD step = 345100 step time: 00:00:00.255436 Performance: 22.842 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 18:47:39,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345100 69020 90.844 -8423.8 9956.6 -18380 -18380 0.00040002 7.6195e-05 0.00045717 3.5095e+05 2024-05-10 18:48:05,822 INFO [main.py:798]
{rank 0/128} MD step = 345200 step time: 00:00:00.257373 Performance: 22.838 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 18:50:21,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345200 69040 88.981 -8330.5 9752.4 -18083 -18083 0.00036193 0.00022858 0.00017144 3.5109e+05 2024-05-10 18:50:47,969 INFO [main.py:798]
{rank 0/128} MD step = 345300 step time: 00:00:00.252864 Performance: 22.831 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 18:52:06,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345300 69060 90.49 -8142.6 9917.8 -18060 -18060 0.00022858 0.00011429 0.00034288 3.5121e+05 2024-05-10 18:52:34,780 INFO [main.py:798]
{rank 0/128} MD step = 345400 step time: 00:00:00.284818 Performance: 22.828 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 18:54:03,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345400 69080 90.685 -8144.6 9939.2 -18084 -18084 0.00026668 0.00033335 0.00038097 3.5127e+05 2024-05-10 18:54:44,896 INFO [main.py:798]
{rank 0/128} MD step = 345500 step time: 00:00:00.255531 Performance: 22.823 ns/day 1.052 hours/ns 1.321 steps/s 2024-05-10 18:56:03,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345500 69100 90.048 -8133.3 9869.3 -18003 -18003 0.00024763 0.00046669 0.00040002 3.514e+05 2024-05-10 18:56:31,637 INFO [main.py:798]
{rank 0/128} MD step = 345600 step time: 00:00:00.298841 Performance: 22.820 ns/day 1.052 hours/ns 1.321 steps/s 2024-05-10 18:58:13,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345600 69120 90.207 -8180 9886.8 -18067 -18067 0.00029049 0.00024763 0.00025716 3.5148e+05 2024-05-10 18:58:44,955 INFO [main.py:798]
{rank 0/128} MD step = 345700 step time: 00:00:00.267459 Performance: 22.815 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 19:00:47,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345700 69140 90.334 -8116.8 9900.7 -18017 -18017 0.00013334 0.00041907 0.00055241 3.5161e+05 2024-05-10 19:01:19,082 INFO [main.py:798]
{rank 0/128} MD step = 345800 step time: 00:00:00.255477 Performance: 22.809 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 19:02:18,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345800 69160 88.72 -8161.7 9723.8 -17886 -17886 0.00024763 0.00034288 0.00034288 3.5171e+05 2024-05-10 19:02:45,012 INFO [main.py:798]
{rank 0/128} MD step = 345900 step time: 00:00:00.249752 Performance: 22.808 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 19:03:40,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345900 69180 90.441 -8205.2 9912.5 -18118 -18118 0.00038097 0.00040002 0.00030478 3.5182e+05 2024-05-10 19:04:07,405 INFO [main.py:798]
{rank 0/128} MD step = 346000 step time: 00:00:00.261089 Performance: 22.807 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 19:05:21,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 90.443 -8144.9 9912.7 -18058 -18058 -7.6195e-05 0.00015239 0.00040002 3.5192e+05 2024-05-10 19:06:34,289 INFO [main.py:798]
{rank 0/128} MD step = 346100 step time: 00:00:00.275231 Performance: 22.801 ns/day 1.053 hours/ns 1.320 steps/s 2024-05-10 19:07:51,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346100 69220 89.023 -8250.8 9757 -18008 -18008 0.00045717 0.00034288 0.00041907 3.5204e+05 2024-05-10 19:08:18,905 INFO [main.py:798]
{rank 0/128} MD step = 346200 step time: 00:00:00.268012 Performance: 22.798 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:09:23,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346200 69240 91.25 -8323.5 10001 -18325 -18325 0.0003905 0.00036193 0.00037145 3.5213e+05 2024-05-10 19:09:50,356 INFO [main.py:798]
{rank 0/128} MD step = 346300 step time: 00:00:00.268705 Performance: 22.797 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:10:46,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346300 69260 89.451 -8265.1 9803.9 -18069 -18069 0.0004905 0.00032383 0.00050479 3.5227e+05 2024-05-10 19:11:15,273 INFO [main.py:798]
{rank 0/128} MD step = 346400 step time: 00:00:00.324767 Performance: 22.796 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:12:12,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346400 69280 90.651 -8324.1 9935.4 -18260 -18260 0.0003143 0.00030478 0.00045717 3.5238e+05 2024-05-10 19:12:38,192 INFO [main.py:798]
{rank 0/128} MD step = 346500 step time: 00:00:00.250439 Performance: 22.796 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:12:57,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 90.418 -8131.9 9910 -18042 -18042 0.00024763 0.0003143 0.00033335 3.5248e+05 2024-05-10 19:13:25,378 INFO [main.py:798]
{rank 0/128} MD step = 346600 step time: 00:00:00.300586 Performance: 22.798 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:13:45,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346600 69320 90.412 -8007 9909.2 -17916 -17916 0.00029525 0.00059051 0.00038097 3.5258e+05 2024-05-10 19:14:12,880 INFO [main.py:798]
{rank 0/128} MD step = 346700 step time: 00:00:00.299502 Performance: 22.801 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:14:29,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346700 69340 90.341 -8195 9901.5 -18096 -18096 0.00030478 0.00030478 0.00028573 3.5264e+05 2024-05-10 19:14:58,275 INFO [main.py:798]
{rank 0/128} MD step = 346800 step time: 00:00:00.357682 Performance: 22.803 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 19:17:52,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 91.344 -8075.6 10011 -18087 -18087 0.00036193 0.00038097 0.00047622 3.5273e+05 2024-05-10 19:18:21,002 INFO [main.py:798]
{rank 0/128} MD step = 346900 step time: 00:00:00.271367 Performance: 22.792 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:19:22,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346900 69380 91.507 -8109.9 10029 -18139 -18139 0.00030478 0.00027621 0.0003143 3.5284e+05 2024-05-10 19:19:49,928 INFO [main.py:798]
{rank 0/128} MD step = 347000 step time: 00:00:00.272642 Performance: 22.791 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:21:11,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 90.016 -8226.4 9865.9 -18092 -18092 0.00030478 0.00034288 0.00034288 3.5293e+05 2024-05-10 19:21:45,738 INFO [main.py:798]
{rank 0/128} MD step = 347100 step time: 00:00:00.259337 Performance: 22.788 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:23:11,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 89.429 -8189.9 9801.5 -17991 -17991 0.00034288 0.00040002 0.00040002 3.5306e+05 2024-05-10 19:23:40,140 INFO [main.py:798]
{rank 0/128} MD step = 347200 step time: 00:00:00.255690 Performance: 22.784 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 19:24:53,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347200 69440 90.842 -8261.7 9956.4 -18218 -18218 0.0003143 0.00034288 0.00040002 3.5315e+05 2024-05-10 19:25:19,455 INFO [main.py:798]
{rank 0/128} MD step = 347300 step time: 00:00:00.271130 Performance: 22.782 ns/day 1.053 hours/ns 1.318 steps/s 2024-05-10 19:26:27,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347300 69460 91.955 -8013.7 10078 -18092 -18092 0.00038097 0.00032383 0.00043812 3.5325e+05 2024-05-10 19:26:55,526 INFO [main.py:798]
{rank 0/128} MD step = 347400 step time: 00:00:00.297114 Performance: 22.781 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 19:27:56,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347400 69480 89.357 -8360.8 9793.7 -18154 -18154 0.00041907 0.00034288 0.00047622 3.5336e+05 2024-05-10 19:28:26,456 INFO [main.py:798]
{rank 0/128} MD step = 347500 step time: 00:00:00.267826 Performance: 22.779 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 19:30:19,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 87.962 -8494.3 9640.8 -18135 -18135 0.00025716 0.00030478 0.00034288 3.5344e+05 2024-05-10 19:30:46,156 INFO [main.py:798]
{rank 0/128} MD step = 347600 step time: 00:00:00.307713 Performance: 22.774 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 19:32:32,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347600 69520 90.387 -8051.6 9906.6 -17958 -17958 0.00019049 0.00037145 0.00022858 3.536e+05 2024-05-10 19:32:59,491 INFO [main.py:798]
{rank 0/128} MD step = 347700 step time: 00:00:00.298367 Performance: 22.769 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 19:34:31,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347700 69540 91.758 -8137.6 10057 -18194 -18194 0.00036193 0.00030478 0.00044288 3.5369e+05 2024-05-10 19:34:57,649 INFO [main.py:798]
{rank 0/128} MD step = 347800 step time: 00:00:00.271289 Performance: 22.765 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 19:35:36,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 90.181 -8317 9883.9 -18201 -18201 0.00028573 0.00050479 0.00038097 3.5379e+05 2024-05-10 19:36:03,813 INFO [main.py:798]
{rank 0/128} MD step = 347900 step time: 00:00:00.254108 Performance: 22.766 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 19:36:48,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347900 69580 92.554 -8191.9 10144 -18336 -18336 0.00030478 0.00019049 0.00036193 3.5389e+05 2024-05-10 19:37:15,994 INFO [main.py:798]
{rank 0/128} MD step = 348000 step time: 00:00:00.289886 Performance: 22.766 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 19:38:09,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 90.075 -8361.2 9872.3 -18233 -18233 0.00028573 0.00057146 0.00036193 3.5401e+05 2024-05-10 19:38:36,149 INFO [main.py:798]
{rank 0/128} MD step = 348100 step time: 00:00:00.284514 Performance: 22.766 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 19:41:45,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 90.208 -8190.1 9886.9 -18077 -18077 0.00028573 0.00026668 0.00028573 3.5415e+05 2024-05-10 19:42:23,169 INFO [main.py:798]
{rank 0/128} MD step = 348200 step time: 00:00:00.254939 Performance: 22.753 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 19:42:49,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348200 69640 89.491 -8401.2 9808.3 -18210 -18210 0.00053336 0.00030478 0.00046669 3.5424e+05 2024-05-10 19:43:22,493 INFO [main.py:798]
{rank 0/128} MD step = 348300 step time: 00:00:00.298755 Performance: 22.754 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 19:44:15,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348300 69660 90.151 -8295.5 9880.6 -18176 -18176 0.00028573 0.00020954 0.00022858 3.5436e+05 2024-05-10 19:44:46,056 INFO [main.py:798]
{rank 0/128} MD step = 348400 step time: 00:00:00.283511 Performance: 22.754 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 19:46:40,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348400 69680 89.981 -8063.2 9862.1 -17925 -17925 0.00038097 0.00041907 0.00038574 3.5451e+05 2024-05-10 19:47:07,999 INFO [main.py:798]
{rank 0/128} MD step = 348500 step time: 00:00:00.300706 Performance: 22.748 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 19:49:12,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348500 69700 89.657 -8147.3 9826.5 -17974 -17974 0.00020954 0.00030478 0.00041907 3.5459e+05 2024-05-10 19:49:40,552 INFO [main.py:798]
{rank 0/128} MD step = 348600 step time: 00:00:00.278036 Performance: 22.741 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 19:49:52,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348600 69720 90.143 -8033.3 9879.8 -17913 -17913 0.00026668 0.00026668 0.00057146 3.5471e+05 2024-05-10 19:50:21,379 INFO [main.py:798]
{rank 0/128} MD step = 348700 step time: 00:00:00.341437 Performance: 22.744 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 19:50:47,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 90.629 -8120.8 9933 -18054 -18054 0.00015239 0.00031907 0.00036193 3.5482e+05 2024-05-10 19:51:13,621 INFO [main.py:798]
{rank 0/128} MD step = 348800 step time: 00:00:00.256559 Performance: 22.747 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 19:53:21,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 89.792 -8272.5 9841.3 -18114 -18114 0.00028573 0.00030478 0.00051431 3.5489e+05 2024-05-10 19:53:50,005 INFO [main.py:798]
{rank 0/128} MD step = 348900 step time: 00:00:00.267735 Performance: 22.740 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 19:56:18,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348900 69780 91.614 -8072.7 10041 -18114 -18114 0.00022858 0.00021906 0.00048574 3.5501e+05 2024-05-10 19:57:02,355 INFO [main.py:798]
{rank 0/128} MD step = 349000 step time: 00:00:00.256837 Performance: 22.730 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 19:57:19,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 89.356 -8343.9 9793.6 -18137 -18137 0.00026668 0.00041907 0.00045717 3.5514e+05 2024-05-10 19:57:48,670 INFO [main.py:798]
{rank 0/128} MD step = 349100 step time: 00:00:00.273225 Performance: 22.732 ns/day 1.056 hours/ns 1.316 steps/s 2024-05-10 20:00:53,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349100 69820 91.49 -7929.5 10027 -17957 -17957 0.00030478 0.00020001 0.00030478 3.5523e+05 2024-05-10 20:01:29,484 INFO [main.py:798]
{rank 0/128} MD step = 349200 step time: 00:00:00.310906 Performance: 22.720 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 20:03:10,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349200 69840 89.897 -8355.6 9852.9 -18208 -18208 0.00038097 0.00026668 0.00050479 3.5533e+05 2024-05-10 20:03:38,090 INFO [main.py:798]
{rank 0/128} MD step = 349300 step time: 00:00:00.296102 Performance: 22.715 ns/day 1.057 hours/ns 1.315 steps/s 2024-05-10 20:05:31,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349300 69860 89.546 -8108 9814.4 -17922 -17922 0.00026668 0.00028573 0.00045717 3.5548e+05 2024-05-10 20:06:15,905 INFO [main.py:798]
{rank 0/128} MD step = 349400 step time: 00:00:00.274161 Performance: 22.708 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:09:09,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349400 69880 89.651 -8181.7 9825.8 -18008 -18008 0.00013334 0.00032383 0.00057146 3.5557e+05 2024-05-10 20:09:38,385 INFO [main.py:798]
{rank 0/128} MD step = 349500 step time: 00:00:00.308887 Performance: 22.698 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:10:19,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349500 69900 90.208 -8171.6 9886.9 -18059 -18059 0.00038097 3.8097e-05 0.00036193 3.5567e+05 2024-05-10 20:11:02,402 INFO [main.py:798]
{rank 0/128} MD step = 349600 step time: 00:00:00.324023 Performance: 22.697 ns/day 1.057 hours/ns 1.313 steps/s 2024-05-10 20:11:15,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349600 69920 90.398 -8320.6 9907.8 -18228 -18228 0.00027144 0.00036193 0.00062861 3.558e+05 2024-05-10 20:11:43,832 INFO [main.py:798]
{rank 0/128} MD step = 349700 step time: 00:00:00.307891 Performance: 22.700 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:15:42,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349700 69940 90.852 -8113 9957.5 -18070 -18070 0.00012382 0.00036193 0.00040002 3.559e+05 2024-05-10 20:16:14,444 INFO [main.py:798]
{rank 0/128} MD step = 349800 step time: 00:00:00.261889 Performance: 22.683 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 20:16:55,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349800 69960 89.617 -8387.1 9822.2 -18209 -18209 0.00041907 7.6195e-05 0.00043812 3.5599e+05 2024-05-10 20:17:25,248 INFO [main.py:798]
{rank 0/128} MD step = 349900 step time: 00:00:00.309001 Performance: 22.684 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 20:17:54,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 89.488 -8364.5 9808 -18173 -18173 0.00034288 0.00026668 0.00036193 3.5607e+05 2024-05-10 20:18:21,414 INFO [main.py:798]
{rank 0/128} MD step = 350000 step time: 00:00:00.253558 Performance: 22.685 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 20:20:59,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 89.566 -8255.5 9816.6 -18072 -18072 0.00041907 0.00025716 0.00030478 3.562e+05 2024-05-10 20:21:26,661 INFO [main.py:798]
{rank 0/128} MD step = 350100 step time: 00:00:00.261125 Performance: 22.676 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-10 20:24:04,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350100 70020 89.955 -8241.1 9859.2 -18100 -18100 0.00026668 0.00017144 0.00040955 3.5629e+05 2024-05-10 20:24:34,787 INFO [main.py:798]
{rank 0/128} MD step = 350200 step time: 00:00:00.304439 Performance: 22.667 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 20:26:06,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350200 70040 89.522 -8183.9 9811.7 -17996 -17996 0.00038097 0.00040002 0.00053336 3.564e+05 2024-05-10 20:26:50,374 INFO [main.py:798]
{rank 0/128} MD step = 350300 step time: 00:00:00.265097 Performance: 22.662 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 20:28:38,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 89.148 -8085.4 9770.7 -17856 -17856 0.00030478 0.00045717 0.00038097 3.5652e+05 2024-05-10 20:29:05,347 INFO [main.py:798]
{rank 0/128} MD step = 350400 step time: 00:00:00.269407 Performance: 22.657 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 20:30:41,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350400 70080 89.763 -7866.7 9838.1 -17705 -17705 0.00022858 0.00029525 0.00033335 3.5663e+05 2024-05-10 20:31:10,115 INFO [main.py:798]
{rank 0/128} MD step = 350500 step time: 00:00:00.294808 Performance: 22.653 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 20:31:25,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 91.48 -7649.9 10026 -17676 -17676 0.00014287 0.00032383 0.00038097 3.5676e+05 2024-05-10 20:31:55,857 INFO [main.py:798]
{rank 0/128} MD step = 350600 step time: 00:00:00.372302 Performance: 22.655 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 20:32:07,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350600 70120 89.14 -8087.4 9769.8 -17857 -17857 0.00026668 8.5719e-05 0.00047622 3.5688e+05 2024-05-10 20:32:37,755 INFO [main.py:798]
{rank 0/128} MD step = 350700 step time: 00:00:00.318735 Performance: 22.658 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 20:32:48,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350700 70140 91.108 -7977.5 9985.6 -17963 -17963 0.00026668 0.00043812 0.00040955 3.5696e+05 2024-05-10 20:33:19,255 INFO [main.py:798]
{rank 0/128} MD step = 350800 step time: 00:00:00.283571 Performance: 22.661 ns/day 1.059 hours/ns 1.311 steps/s 2024-05-10 20:33:30,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350800 70160 90.846 -7904.5 9956.8 -17861 -17861 0.00045717 0.00043812 0.00039526 3.5704e+05 2024-05-10 20:34:03,248 INFO [main.py:798]
{rank 0/128} MD step = 350900 step time: 00:00:00.332092 Performance: 22.664 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 20:34:15,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350900 70180 89.711 -8064.9 9832.4 -17897 -17897 0.00036193 0.00030478 0.00046669 3.5715e+05 2024-05-10 20:34:45,738 INFO [main.py:798]
{rank 0/128} MD step = 351000 step time: 00:00:00.312192 Performance: 22.667 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 20:34:57,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 90.873 -7805.1 9959.8 -17765 -17765 0.00040002 0.00022858 0.00038097 3.5725e+05 2024-05-10 20:35:27,139 INFO [main.py:798]
{rank 0/128} MD step = 351100 step time: 00:00:00.272980 Performance: 22.669 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 20:35:39,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351100 70220 88.685 -8224.4 9720 -17944 -17944 0.00025716 0.00038097 0.00040002 3.5735e+05 2024-05-10 20:36:10,481 INFO [main.py:798]
{rank 0/128} MD step = 351200 step time: 00:00:00.310240 Performance: 22.672 ns/day 1.059 hours/ns 1.312 steps/s 2024-05-10 20:36:21,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 90.916 -7890.5 9964.5 -17855 -17855 0.00030478 0.00022858 0.00040002 3.5748e+05 2024-05-10 20:36:51,777 INFO [main.py:798]
{rank 0/128} MD step = 351300 step time: 00:00:00.304773 Performance: 22.675 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-10 20:37:04,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351300 70260 89.217 -8226.6 9778.3 -18005 -18005 0.00034288 0.00037145 0.00051431 3.5758e+05 2024-05-10 20:37:37,070 INFO [main.py:798]
{rank 0/128} MD step = 351400 step time: 00:00:00.281500 Performance: 22.678 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-10 20:38:02,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351400 70280 89.331 -8150.8 9790.8 -17942 -17942 0.00026668 0.00028573 0.00045717 3.5766e+05 2024-05-10 20:38:35,604 INFO [main.py:798]
{rank 0/128} MD step = 351500 step time: 00:00:00.337445 Performance: 22.679 ns/day 1.058 hours/ns 1.312 steps/s 2024-05-10 20:38:44,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 89.211 -8055 9777.6 -17833 -17833 0.00026668 0.00041907 0.00041907 3.5779e+05 2024-05-10 20:39:16,207 INFO [main.py:798]
{rank 0/128} MD step = 351600 step time: 00:00:00.279641 Performance: 22.682 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 20:39:31,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351600 70320 89.47 -8075.9 9806 -17882 -17882 0.00027621 0.00024763 0.00011429 3.5788e+05 2024-05-10 20:40:01,179 INFO [main.py:798]
{rank 0/128} MD step = 351700 step time: 00:00:00.307837 Performance: 22.685 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 20:40:12,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351700 70340 89.541 -7904.5 9813.8 -17718 -17718 0.00032383 0.00020954 0.00038097 3.58e+05 2024-05-10 20:40:39,680 INFO [main.py:798]
{rank 0/128} MD step = 351800 step time: 00:00:00.273090 Performance: 22.688 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 20:40:52,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351800 70360 90.522 -8014.6 9921.3 -17936 -17936 0.00028573 0.00030478 0.00047622 3.5808e+05 2024-05-10 20:41:22,586 INFO [main.py:798]
{rank 0/128} MD step = 351900 step time: 00:00:00.305844 Performance: 22.691 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 20:41:38,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351900 70380 87.963 -8285.7 9640.9 -17927 -17927 0.00020954 0.00026668 0.00034288 3.5818e+05 2024-05-10 20:42:05,501 INFO [main.py:798]
{rank 0/128} MD step = 352000 step time: 00:00:00.267399 Performance: 22.694 ns/day 1.058 hours/ns 1.313 steps/s 2024-05-10 20:42:19,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 89.859 -7985 9848.7 -17834 -17834 0.00026668 0.00015239 0.00047146 3.5827e+05 2024-05-10 20:42:47,381 INFO [main.py:798]
{rank 0/128} MD step = 352100 step time: 00:00:00.270441 Performance: 22.697 ns/day 1.057 hours/ns 1.313 steps/s 2024-05-10 20:42:58,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 91.341 -7928.7 10011 -17940 -17940 0.00027621 0.00043812 0.00024763 3.5842e+05 2024-05-10 20:43:27,008 INFO [main.py:798]
{rank 0/128} MD step = 352200 step time: 00:00:00.269336 Performance: 22.700 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:43:39,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352200 70440 90.568 -7825.8 9926.4 -17752 -17752 0.00026668 0.00038097 0.00043812 3.5855e+05 2024-05-10 20:44:10,608 INFO [main.py:798]
{rank 0/128} MD step = 352300 step time: 00:00:00.279574 Performance: 22.703 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:44:24,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352300 70460 88.987 -7895.8 9753.1 -17649 -17649 0.00030478 0.00019049 0.00026668 3.5866e+05 2024-05-10 20:44:55,414 INFO [main.py:798]
{rank 0/128} MD step = 352400 step time: 00:00:00.322781 Performance: 22.705 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:45:11,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 89.919 -7869 9855.2 -17724 -17724 0.00032383 0.00043812 0.00049527 3.5878e+05 2024-05-10 20:45:43,218 INFO [main.py:798]
{rank 0/128} MD step = 352500 step time: 00:00:00.356851 Performance: 22.708 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:45:56,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352500 70500 89.75 -7653.6 9836.7 -17490 -17490 0.00045717 0.00026668 0.00032383 3.5886e+05 2024-05-10 20:46:24,637 INFO [main.py:798]
{rank 0/128} MD step = 352600 step time: 00:00:00.305157 Performance: 22.711 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:46:37,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352600 70520 90.345 -7621.3 9901.9 -17523 -17523 0.00026668 0.00041907 0.00041907 3.5901e+05 2024-05-10 20:47:07,120 INFO [main.py:798]
{rank 0/128} MD step = 352700 step time: 00:00:00.260835 Performance: 22.713 ns/day 1.057 hours/ns 1.314 steps/s 2024-05-10 20:47:18,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352700 70540 89.618 -7747.6 9822.2 -17570 -17570 0.00044288 0.00030478 0.00040002 3.5908e+05 2024-05-10 20:47:48,706 INFO [main.py:798]
{rank 0/128} MD step = 352800 step time: 00:00:00.324574 Performance: 22.716 ns/day 1.057 hours/ns 1.315 steps/s 2024-05-10 20:47:59,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352800 70560 89.033 -7961.3 9758.2 -17719 -17719 0.00016191 0.00026668 0.00041431 3.5918e+05 2024-05-10 20:48:29,059 INFO [main.py:798]
{rank 0/128} MD step = 352900 step time: 00:00:00.323031 Performance: 22.719 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 20:48:40,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352900 70580 90.391 -7570 9907 -17477 -17477 0.00028573 0.00033335 0.00030478 3.5928e+05 2024-05-10 20:49:09,758 INFO [main.py:798]
{rank 0/128} MD step = 353000 step time: 00:00:00.258228 Performance: 22.722 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 20:49:23,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353000 70600 89.934 -7723.2 9856.9 -17580 -17580 0.00026668 0.00028573 0.00038097 3.5935e+05 2024-05-10 20:49:53,957 INFO [main.py:798]
{rank 0/128} MD step = 353100 step time: 00:00:00.279460 Performance: 22.725 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 20:50:04,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353100 70620 90.178 -7612.8 9883.7 -17496 -17496 0.00026668 0.00019049 0.00046669 3.5946e+05 2024-05-10 20:50:35,513 INFO [main.py:798]
{rank 0/128} MD step = 353200 step time: 00:00:00.281127 Performance: 22.728 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 20:50:46,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353200 70640 89.836 -7578.8 9846.2 -17425 -17425 0.00040002 0.00036193 0.0003905 3.5958e+05 2024-05-10 20:51:16,471 INFO [main.py:798]
{rank 0/128} MD step = 353300 step time: 00:00:00.261857 Performance: 22.731 ns/day 1.056 hours/ns 1.315 steps/s 2024-05-10 20:51:33,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353300 70660 90.383 -7590.1 9906 -17496 -17496 0.00040478 0.00019049 0.0004905 3.597e+05 2024-05-10 20:52:01,420 INFO [main.py:798]
{rank 0/128} MD step = 353400 step time: 00:00:00.290158 Performance: 22.734 ns/day 1.056 hours/ns 1.316 steps/s 2024-05-10 20:52:16,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 89.125 -7610.3 9768.2 -17378 -17378 0.00015239 0.00038097 0.00045717 3.5982e+05 2024-05-10 20:52:48,645 INFO [main.py:798]
{rank 0/128} MD step = 353500 step time: 00:00:00.287685 Performance: 22.736 ns/day 1.056 hours/ns 1.316 steps/s 2024-05-10 20:52:59,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 89.219 -7576.5 9778.6 -17355 -17355 9.5243e-05 0.00020954 0.00038097 3.599e+05 2024-05-10 20:53:32,079 INFO [main.py:798]
{rank 0/128} MD step = 353600 step time: 00:00:00.317090 Performance: 22.739 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 20:53:43,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353600 70720 89.935 -7549.9 9857 -17407 -17407 0.00038097 0.00032383 0.00043812 3.6001e+05 2024-05-10 20:54:12,641 INFO [main.py:798]
{rank 0/128} MD step = 353700 step time: 00:00:00.355779 Performance: 22.742 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 20:54:26,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353700 70740 89.251 -7596.4 9782.1 -17378 -17378 0.00040002 0.00032383 0.00062861 3.6011e+05 2024-05-10 20:54:54,630 INFO [main.py:798]
{rank 0/128} MD step = 353800 step time: 00:00:00.299554 Performance: 22.745 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 20:55:05,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353800 70760 89.37 -7615.9 9795.1 -17411 -17411 0.00024763 0.00028573 0.00053336 3.6017e+05 2024-05-10 20:55:36,376 INFO [main.py:798]
{rank 0/128} MD step = 353900 step time: 00:00:00.309023 Performance: 22.748 ns/day 1.055 hours/ns 1.316 steps/s 2024-05-10 20:55:48,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353900 70780 90.275 -7588 9894.2 -17482 -17482 0.00017144 0.00048574 0.00030478 3.603e+05 2024-05-10 20:56:16,021 INFO [main.py:798]
{rank 0/128} MD step = 354000 step time: 00:00:00.281734 Performance: 22.751 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 20:56:23,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 90.629 -7487.2 9933.1 -17420 -17420 0.00029525 0.00034288 0.00020954 3.6041e+05 2024-05-10 20:56:59,043 INFO [main.py:798]
{rank 0/128} MD step = 354100 step time: 00:00:00.298535 Performance: 22.753 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 20:57:10,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354100 70820 90.262 -7561.3 9892.8 -17454 -17454 0.00013334 0.00041907 0.00034288 3.6051e+05 2024-05-10 20:57:41,385 INFO [main.py:798]
{rank 0/128} MD step = 354200 step time: 00:00:00.282177 Performance: 22.756 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 20:57:50,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354200 70840 89.917 -7575.3 9855 -17430 -17430 0.00020954 0.00028573 0.00030478 3.606e+05 2024-05-10 20:58:24,113 INFO [main.py:798]
{rank 0/128} MD step = 354300 step time: 00:00:00.323209 Performance: 22.759 ns/day 1.055 hours/ns 1.317 steps/s 2024-05-10 20:58:35,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354300 70860 90.829 -7627 9955 -17582 -17582 0.00041907 0.00030478 0.00038097 3.6069e+05 2024-05-10 20:59:03,884 INFO [main.py:798]
{rank 0/128} MD step = 354400 step time: 00:00:00.312680 Performance: 22.762 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 20:59:15,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354400 70880 90.974 -7590.8 9970.8 -17562 -17562 0.00034288 0.00026668 0.00029525 3.6081e+05 2024-05-10 20:59:43,329 INFO [main.py:798]
{rank 0/128} MD step = 354500 step time: 00:00:00.306147 Performance: 22.765 ns/day 1.054 hours/ns 1.317 steps/s 2024-05-10 20:59:53,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 90.258 -7532.6 9892.4 -17425 -17425 0.00024763 0.00011429 0.0004905 3.609e+05 2024-05-10 21:00:23,561 INFO [main.py:798]
{rank 0/128} MD step = 354600 step time: 00:00:00.339028 Performance: 22.768 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 21:00:49,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354600 70920 90.147 -7508.6 9880.2 -17389 -17389 0.00026668 0.00030478 0.00038097 3.6099e+05 2024-05-10 21:01:20,471 INFO [main.py:798]
{rank 0/128} MD step = 354700 step time: 00:00:00.357639 Performance: 22.770 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 21:01:47,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354700 70940 90.342 -7488.8 9901.6 -17390 -17390 0.00017144 0.00026668 0.00035716 3.6106e+05 2024-05-10 21:02:15,816 INFO [main.py:798]
{rank 0/128} MD step = 354800 step time: 00:00:00.316987 Performance: 22.772 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 21:02:28,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354800 70960 89.672 -7613.6 9828.2 -17442 -17442 0.00030478 0.00038097 0.00045717 3.6114e+05 2024-05-10 21:02:58,922 INFO [main.py:798]
{rank 0/128} MD step = 354900 step time: 00:00:00.285483 Performance: 22.774 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 21:03:15,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354900 70980 89.052 -7552.9 9760.2 -17313 -17313 0.00040002 0.00040955 0.00038097 3.6127e+05 2024-05-10 21:03:47,879 INFO [main.py:798]
{rank 0/128} MD step = 355000 step time: 00:00:00.329489 Performance: 22.777 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 21:03:58,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 88.52 -7745.5 9702 -17447 -17447 0.00030478 0.00026668 0.00053336 3.6134e+05 2024-05-10 21:04:26,303 INFO [main.py:798]
{rank 0/128} MD step = 355100 step time: 00:00:00.300230 Performance: 22.780 ns/day 1.054 hours/ns 1.318 steps/s 2024-05-10 21:04:38,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355100 71020 89.002 -7721 9754.7 -17476 -17476 0.00024763 0.0004286 0.00041907 3.6148e+05 2024-05-10 21:05:08,595 INFO [main.py:798]
{rank 0/128} MD step = 355200 step time: 00:00:00.296240 Performance: 22.783 ns/day 1.053 hours/ns 1.318 steps/s 2024-05-10 21:05:28,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355200 71040 90.771 -7481.2 9948.6 -17430 -17430 0.0003143 0.00036193 0.00041907 3.6156e+05 2024-05-10 21:06:00,309 INFO [main.py:798]
{rank 0/128} MD step = 355300 step time: 00:00:00.281718 Performance: 22.785 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 21:06:13,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355300 71060 89.913 -7743.9 9854.6 -17599 -17599 0.00047622 0.00038097 0.00040002 3.6166e+05 2024-05-10 21:06:42,218 INFO [main.py:798]
{rank 0/128} MD step = 355400 step time: 00:00:00.286750 Performance: 22.787 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 21:06:57,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 92.212 -7464.8 10107 -17571 -17571 0.00036193 0.00021906 0.00053336 3.6172e+05 2024-05-10 21:07:27,798 INFO [main.py:798]
{rank 0/128} MD step = 355500 step time: 00:00:00.265577 Performance: 22.790 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 21:07:39,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 90.522 -7628.9 9921.4 -17550 -17550 0.00030478 0.00021906 0.00041907 3.6186e+05 2024-05-10 21:08:12,947 INFO [main.py:798]
{rank 0/128} MD step = 355600 step time: 00:00:00.282907 Performance: 22.793 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 21:08:25,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355600 71120 89.303 -7725.3 9787.7 -17513 -17513 0.00041907 0.00026668 0.00030478 3.6197e+05 2024-05-10 21:08:55,834 INFO [main.py:798]
{rank 0/128} MD step = 355700 step time: 00:00:00.285518 Performance: 22.795 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 21:09:13,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355700 71140 91.646 -7474 10045 -17519 -17519 0.00024763 0.00040002 0.00049527 3.6209e+05 2024-05-10 21:09:44,325 INFO [main.py:798]
{rank 0/128} MD step = 355800 step time: 00:00:00.299061 Performance: 22.798 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 21:09:56,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355800 71160 89.998 -7829.2 9863.8 -17693 -17693 0.00026668 0.00038097 0.00032383 3.6219e+05 2024-05-10 21:10:25,113 INFO [main.py:798]
{rank 0/128} MD step = 355900 step time: 00:00:00.254213 Performance: 22.801 ns/day 1.053 hours/ns 1.319 steps/s 2024-05-10 21:10:38,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355900 71180 89.92 -7881.9 9855.4 -17737 -17737 0.00030478 0.00019049 0.0003905 3.6226e+05 2024-05-10 21:11:08,949 INFO [main.py:798]
{rank 0/128} MD step = 356000 step time: 00:00:00.267777 Performance: 22.803 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 21:11:21,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 89.561 -7992.4 9816 -17808 -17808 0.00028573 0.00057146 0.00047622 3.6237e+05 2024-05-10 21:11:51,283 INFO [main.py:798]
{rank 0/128} MD step = 356100 step time: 00:00:00.326594 Performance: 22.806 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 21:12:03,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356100 71220 88.239 -7924.6 9671.1 -17596 -17596 0.00028573 0.00037145 0.00040002 3.6248e+05 2024-05-10 21:12:32,557 INFO [main.py:798]
{rank 0/128} MD step = 356200 step time: 00:00:00.250746 Performance: 22.809 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 21:12:44,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 90.577 -7720.7 9927.3 -17648 -17648 0.00045717 0.00036193 0.00026668 3.6254e+05 2024-05-10 21:13:15,876 INFO [main.py:798]
{rank 0/128} MD step = 356300 step time: 00:00:00.280653 Performance: 22.812 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 21:13:26,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356300 71260 91.098 -7567.9 9984.4 -17552 -17552 0.00033335 0.00043812 0.00045717 3.6268e+05 2024-05-10 21:13:54,909 INFO [main.py:798]
{rank 0/128} MD step = 356400 step time: 00:00:00.266356 Performance: 22.815 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 21:14:10,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356400 71280 90.45 -7856.1 9913.4 -17770 -17770 0.00030478 0.00034288 0.00046669 3.6277e+05 2024-05-10 21:14:42,511 INFO [main.py:798]
{rank 0/128} MD step = 356500 step time: 00:00:00.259604 Performance: 22.817 ns/day 1.052 hours/ns 1.320 steps/s 2024-05-10 21:14:57,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 91.114 -7631.1 9986.2 -17617 -17617 0.00038097 0.00045717 0.00034288 3.6288e+05 2024-05-10 21:15:29,498 INFO [main.py:798]
{rank 0/128} MD step = 356600 step time: 00:00:00.276152 Performance: 22.820 ns/day 1.052 hours/ns 1.321 steps/s 2024-05-10 21:15:40,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356600 71320 89.938 -7765.7 9857.3 -17623 -17623 0.00038097 0.00041907 0.00053336 3.6301e+05 2024-05-10 21:16:12,705 INFO [main.py:798]
{rank 0/128} MD step = 356700 step time: 00:00:00.291125 Performance: 22.823 ns/day 1.052 hours/ns 1.321 steps/s 2024-05-10 21:16:26,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356700 71340 91.161 -7540.7 9991.4 -17532 -17532 0.00022858 0.00021906 0.00044764 3.6311e+05 2024-05-10 21:16:55,403 INFO [main.py:798]
{rank 0/128} MD step = 356800 step time: 00:00:00.281309 Performance: 22.825 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 21:17:11,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356800 71360 90.291 -7730.6 9896 -17627 -17627 0.00023811 0.00030478 0.00041907 3.632e+05 2024-05-10 21:17:43,498 INFO [main.py:798]
{rank 0/128} MD step = 356900 step time: 00:00:00.258645 Performance: 22.828 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 21:17:56,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 90.093 -7554.2 9874.3 -17429 -17429 0.00034288 0.00015239 0.00032383 3.633e+05 2024-05-10 21:18:29,887 INFO [main.py:798]
{rank 0/128} MD step = 357000 step time: 00:00:00.270841 Performance: 22.830 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 21:18:44,108 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 90.477 -7709.7 9916.3 -17626 -17626 0.00040478 0.00040002 0.00038097 3.6341e+05 2024-05-10 21:19:15,163 INFO [main.py:798]
{rank 0/128} MD step = 357100 step time: 00:00:00.278229 Performance: 22.833 ns/day 1.051 hours/ns 1.321 steps/s 2024-05-10 21:19:26,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357100 71420 89.665 -7838.5 9827.4 -17666 -17666 0.00024763 0.00049527 0.00045717 3.6348e+05 2024-05-10 21:19:55,871 INFO [main.py:798]
{rank 0/128} MD step = 357200 step time: 00:00:00.271412 Performance: 22.836 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 21:20:17,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357200 71440 89.866 -7905.9 9849.4 -17755 -17755 0.00022858 0.00015239 0.00034288 3.6362e+05 2024-05-10 21:20:47,470 INFO [main.py:798]
{rank 0/128} MD step = 357300 step time: 00:00:00.292695 Performance: 22.838 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 21:20:58,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 90.009 -7761.7 9865.1 -17627 -17627 0.00034288 0.00032383 0.00041907 3.6372e+05 2024-05-10 21:21:27,214 INFO [main.py:798]
{rank 0/128} MD step = 357400 step time: 00:00:00.308655 Performance: 22.841 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 21:21:39,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357400 71480 89.323 -7816.9 9789.9 -17607 -17607 0.00041907 0.00040002 0.00053336 3.6382e+05 2024-05-10 21:22:08,820 INFO [main.py:798]
{rank 0/128} MD step = 357500 step time: 00:00:00.284913 Performance: 22.844 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 21:22:24,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357500 71500 91.27 -7512.7 10003 -17516 -17516 0.00034288 0.0003524 0.00047622 3.6393e+05 2024-05-10 21:22:54,233 INFO [main.py:798]
{rank 0/128} MD step = 357600 step time: 00:00:00.316927 Performance: 22.846 ns/day 1.051 hours/ns 1.322 steps/s 2024-05-10 21:23:12,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357600 71520 88.475 -7756.6 9697 -17454 -17454 0.00049527 0.00030478 0.00050479 3.6401e+05 2024-05-10 21:23:41,338 INFO [main.py:798]
{rank 0/128} MD step = 357700 step time: 00:00:00.322845 Performance: 22.849 ns/day 1.050 hours/ns 1.322 steps/s 2024-05-10 21:24:00,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357700 71540 89.351 -7618.2 9793 -17411 -17411 0.00029525 0.00038097 0.00045717 3.6411e+05 2024-05-10 21:24:28,802 INFO [main.py:798]
{rank 0/128} MD step = 357800 step time: 00:00:00.305139 Performance: 22.851 ns/day 1.050 hours/ns 1.322 steps/s 2024-05-10 21:24:39,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357800 71560 89.581 -7647.1 9818.2 -17465 -17465 0.00022858 0.00041907 0.00034288 3.6422e+05 2024-05-10 21:25:09,678 INFO [main.py:798]
{rank 0/128} MD step = 357900 step time: 00:00:00.360073 Performance: 22.854 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 21:25:21,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357900 71580 90.091 -7518.2 9874 -17392 -17392 0.00030478 0.00032383 0.00038097 3.6433e+05 2024-05-10 21:25:51,789 INFO [main.py:798]
{rank 0/128} MD step = 358000 step time: 00:00:00.338467 Performance: 22.857 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 21:26:02,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358000 71600 89.327 -7590.8 9790.4 -17381 -17381 0.00038097 0.00030478 0.00040002 3.6446e+05 2024-05-10 21:26:32,492 INFO [main.py:798]
{rank 0/128} MD step = 358100 step time: 00:00:00.330308 Performance: 22.860 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 21:26:43,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358100 71620 89.005 -7711.9 9755.1 -17467 -17467 0.00043812 0.00029525 0.00030478 3.6456e+05 2024-05-10 21:27:11,331 INFO [main.py:798]
{rank 0/128} MD step = 358200 step time: 00:00:00.298393 Performance: 22.863 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 21:27:23,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358200 71640 89.134 -7845.5 9769.2 -17615 -17615 0.00040002 0.00015239 0.0003905 3.646e+05 2024-05-10 21:27:53,992 INFO [main.py:798]
{rank 0/128} MD step = 358300 step time: 00:00:00.288867 Performance: 22.866 ns/day 1.050 hours/ns 1.323 steps/s 2024-05-10 21:28:04,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358300 71660 90.718 -7594.6 9942.8 -17537 -17537 0.0003905 0.00025716 0.00044764 3.6468e+05 2024-05-10 21:28:37,748 INFO [main.py:798]
{rank 0/128} MD step = 358400 step time: 00:00:00.304496 Performance: 22.868 ns/day 1.049 hours/ns 1.323 steps/s 2024-05-10 21:28:50,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358400 71680 89.634 -7846.2 9824 -17670 -17670 0.00044288 0.00024763 0.00045717 3.6479e+05 2024-05-10 21:29:18,353 INFO [main.py:798]
{rank 0/128} MD step = 358500 step time: 00:00:00.292544 Performance: 22.871 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 21:29:30,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 90.06 -7641.7 9870.7 -17512 -17512 0.00030954 0.00014287 0.00030478 3.6492e+05 2024-05-10 21:30:00,137 INFO [main.py:798]
{rank 0/128} MD step = 358600 step time: 00:00:00.266463 Performance: 22.874 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 21:30:11,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358600 71720 89.804 -7749.2 9842.6 -17592 -17592 0.00036193 0.00041907 0.00045717 3.6499e+05 2024-05-10 21:30:41,315 INFO [main.py:798]
{rank 0/128} MD step = 358700 step time: 00:00:00.310078 Performance: 22.877 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 21:30:54,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358700 71740 90.783 -7484.9 9950 -17435 -17435 0.00030478 0.00011429 0.00040002 3.6513e+05 2024-05-10 21:31:23,527 INFO [main.py:798]
{rank 0/128} MD step = 358800 step time: 00:00:00.289632 Performance: 22.880 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 21:31:37,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358800 71760 89.806 -7830.5 9842.9 -17673 -17673 0.00024763 0.00024763 0.00038097 3.652e+05 2024-05-10 21:32:09,124 INFO [main.py:798]
{rank 0/128} MD step = 358900 step time: 00:00:00.276983 Performance: 22.882 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 21:32:19,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358900 71780 89.091 -7784.7 9764.4 -17549 -17549 0.0004905 0.00028573 0.00023811 3.653e+05 2024-05-10 21:32:54,807 INFO [main.py:798]
{rank 0/128} MD step = 359000 step time: 00:00:00.318581 Performance: 22.885 ns/day 1.049 hours/ns 1.324 steps/s 2024-05-10 21:33:06,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 89.615 -7834.7 9821.9 -17657 -17657 0.00026668 0.00028573 0.00049527 3.6536e+05 2024-05-10 21:33:36,117 INFO [main.py:798]
{rank 0/128} MD step = 359100 step time: 00:00:00.314661 Performance: 22.888 ns/day 1.049 hours/ns 1.325 steps/s 2024-05-10 21:33:45,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359100 71820 88.583 -7819.9 9708.8 -17529 -17529 0.00041907 0.00028573 0.00034288 3.6552e+05 2024-05-10 21:34:19,163 INFO [main.py:798]
{rank 0/128} MD step = 359200 step time: 00:00:00.281062 Performance: 22.890 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 21:34:30,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359200 71840 90.137 -7788.9 9879.1 -17668 -17668 0.00049527 0.00041907 0.00043812 3.656e+05 2024-05-10 21:35:01,731 INFO [main.py:798]
{rank 0/128} MD step = 359300 step time: 00:00:00.297377 Performance: 22.893 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 21:35:24,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359300 71860 90.278 -7757.8 9894.5 -17652 -17652 0.00040002 0.00028573 0.00049527 3.6567e+05 2024-05-10 21:35:55,234 INFO [main.py:798]
{rank 0/128} MD step = 359400 step time: 00:00:00.310755 Performance: 22.895 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 21:36:05,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359400 71880 88.457 -8108.8 9695 -17804 -17804 0.00049527 0.00040002 0.00026668 3.6583e+05 2024-05-10 21:36:34,921 INFO [main.py:798]
{rank 0/128} MD step = 359500 step time: 00:00:00.304569 Performance: 22.898 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 21:36:46,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 89.705 -7869.5 9831.8 -17701 -17701 0.00025716 0.00024763 0.00034288 3.6593e+05 2024-05-10 21:37:16,915 INFO [main.py:798]
{rank 0/128} MD step = 359600 step time: 00:00:00.283083 Performance: 22.901 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 21:37:28,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 91.27 -7664.6 10003 -17668 -17668 0.00051431 0.00038097 0.00038097 3.6602e+05 2024-05-10 21:37:55,748 INFO [main.py:798]
{rank 0/128} MD step = 359700 step time: 00:00:00.283790 Performance: 22.904 ns/day 1.048 hours/ns 1.325 steps/s 2024-05-10 21:38:06,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359700 71940 90.839 -7768.9 9956.1 -17725 -17725 0.00034288 0.00034288 0.00043812 3.6611e+05 2024-05-10 21:38:35,347 INFO [main.py:798]
{rank 0/128} MD step = 359800 step time: 00:00:00.276468 Performance: 22.907 ns/day 1.048 hours/ns 1.326 steps/s 2024-05-10 21:38:47,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 90.444 -7696.9 9912.7 -17610 -17610 0.00026668 0.00025716 0.00038097 3.6624e+05 2024-05-10 21:39:16,390 INFO [main.py:798]
{rank 0/128} MD step = 359900 step time: 00:00:00.257880 Performance: 22.910 ns/day 1.048 hours/ns 1.326 steps/s 2024-05-10 21:39:27,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359900 71980 89.64 -7712.7 9824.6 -17537 -17537 0.00022858 0.00038097 0.00040955 3.6637e+05 2024-05-10 21:39:57,744 INFO [main.py:798]
{rank 0/128} MD step = 360000 step time: 00:00:00.272162 Performance: 22.913 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 21:40:11,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 90.968 -7749.2 9970.2 -17719 -17719 0.00028573 0.0003143 0.00038097 3.6645e+05 2024-05-10 21:40:41,686 INFO [main.py:798]
{rank 0/128} MD step = 360100 step time: 00:00:00.296066 Performance: 22.915 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 21:40:53,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360100 72020 90.824 -7681 9954.4 -17635 -17635 0.0003143 0.00030478 0.00048098 3.6657e+05 2024-05-10 21:41:21,727 INFO [main.py:798]
{rank 0/128} MD step = 360200 step time: 00:00:00.322904 Performance: 22.918 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 21:41:36,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360200 72040 89.327 -8101 9790.4 -17891 -17891 0.00028573 0.00047622 0.00046669 3.6666e+05 2024-05-10 21:42:04,317 INFO [main.py:798]
{rank 0/128} MD step = 360300 step time: 00:00:00.327681 Performance: 22.921 ns/day 1.047 hours/ns 1.326 steps/s 2024-05-10 21:42:18,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360300 72060 90.845 -7812.5 9956.8 -17769 -17769 0.00034288 0.00036193 0.0003905 3.6675e+05 2024-05-10 21:42:46,316 INFO [main.py:798]
{rank 0/128} MD step = 360400 step time: 00:00:00.293236 Performance: 22.924 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 21:43:03,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360400 72080 90.764 -7881.9 9947.9 -17830 -17830 0.00053336 0.00024763 0.00032383 3.6686e+05 2024-05-10 21:43:33,160 INFO [main.py:798]
{rank 0/128} MD step = 360500 step time: 00:00:00.328366 Performance: 22.926 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 21:43:44,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360500 72100 89.328 -7874.3 9790.4 -17665 -17665 0.00022858 0.00047622 0.00034288 3.6696e+05 2024-05-10 21:44:12,476 INFO [main.py:798]
{rank 0/128} MD step = 360600 step time: 00:00:00.309524 Performance: 22.929 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 21:44:23,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360600 72120 90.317 -7882.8 9898.9 -17782 -17782 0.00026668 0.00022858 0.00034288 3.6705e+05 2024-05-10 21:44:53,535 INFO [main.py:798]
{rank 0/128} MD step = 360700 step time: 00:00:00.304901 Performance: 22.932 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 21:45:27,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360700 72140 90.377 -7905.6 9905.4 -17811 -17811 0.00021906 0.00033811 0.00053336 3.6713e+05 2024-05-10 21:45:58,513 INFO [main.py:798]
{rank 0/128} MD step = 360800 step time: 00:00:00.318725 Performance: 22.933 ns/day 1.047 hours/ns 1.327 steps/s 2024-05-10 21:46:09,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360800 72160 88.909 -8022.1 9744.6 -17767 -17767 0.00026668 0.00034288 0.00028573 3.6726e+05 2024-05-10 21:46:37,320 INFO [main.py:798]
{rank 0/128} MD step = 360900 step time: 00:00:00.295070 Performance: 22.936 ns/day 1.046 hours/ns 1.327 steps/s 2024-05-10 21:46:50,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360900 72180 89.002 -8076.6 9754.8 -17831 -17831 0.00038097 0.00032383 0.00050479 3.6738e+05 2024-05-10 21:47:42,189 INFO [main.py:798]
{rank 0/128} MD step = 361000 step time: 00:00:00.289494 Performance: 22.937 ns/day 1.046 hours/ns 1.327 steps/s 2024-05-10 21:47:56,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361000 72200 89.616 -7965.9 9822.1 -17788 -17788 0.00028573 0.00022858 0.00038097 3.6749e+05 2024-05-10 21:48:24,752 INFO [main.py:798]
{rank 0/128} MD step = 361100 step time: 00:00:00.262302 Performance: 22.940 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 21:48:37,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361100 72220 90.01 -7902.4 9865.2 -17768 -17768 0.00026668 0.00026668 0.00044764 3.6756e+05 2024-05-10 21:49:07,837 INFO [main.py:798]
{rank 0/128} MD step = 361200 step time: 00:00:00.269479 Performance: 22.943 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 21:49:22,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361200 72240 90.496 -7673.3 9918.5 -17592 -17592 0.00041907 0.00015239 0.00030954 3.6768e+05 2024-05-10 21:49:52,428 INFO [main.py:798]
{rank 0/128} MD step = 361300 step time: 00:00:00.264237 Performance: 22.945 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 21:50:04,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361300 72260 91.235 -7776.1 9999.4 -17776 -17776 0.00028573 0.00024763 0.00034288 3.678e+05 2024-05-10 21:50:35,790 INFO [main.py:798]
{rank 0/128} MD step = 361400 step time: 00:00:00.281291 Performance: 22.948 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 21:50:47,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361400 72280 89.186 -7855.9 9774.9 -17631 -17631 0.00055241 0.00048098 0.00032383 3.6789e+05 2024-05-10 21:51:17,724 INFO [main.py:798]
{rank 0/128} MD step = 361500 step time: 00:00:00.314008 Performance: 22.951 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 21:51:28,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 89.863 -7859.1 9849.1 -17708 -17708 0.00024763 0.00019049 0.00032383 3.6798e+05 2024-05-10 21:52:04,005 INFO [main.py:798]
{rank 0/128} MD step = 361600 step time: 00:00:00.318815 Performance: 22.953 ns/day 1.046 hours/ns 1.328 steps/s 2024-05-10 21:52:14,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 90.171 -7715.7 9882.9 -17599 -17599 0.00043812 0.00036669 0.00034288 3.6813e+05 2024-05-10 21:52:43,266 INFO [main.py:798]
{rank 0/128} MD step = 361700 step time: 00:00:00.313706 Performance: 22.956 ns/day 1.045 hours/ns 1.328 steps/s 2024-05-10 21:52:53,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 90.696 -7659.9 9940.4 -17600 -17600 0.00017144 0.00025716 0.00045717 3.6819e+05 2024-05-10 21:53:21,951 INFO [main.py:798]
{rank 0/128} MD step = 361800 step time: 00:00:00.329195 Performance: 22.959 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 21:53:32,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361800 72360 90.387 -7686.4 9906.5 -17593 -17593 0.00051431 0.00022858 0.00032383 3.683e+05 2024-05-10 21:54:01,191 INFO [main.py:798]
{rank 0/128} MD step = 361900 step time: 00:00:00.287918 Performance: 22.962 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 21:54:12,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361900 72380 90.67 -7772.7 9937.5 -17710 -17710 0.00034288 0.00030478 0.00036193 3.6837e+05 2024-05-10 21:54:41,899 INFO [main.py:798]
{rank 0/128} MD step = 362000 step time: 00:00:00.305797 Performance: 22.965 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 21:54:56,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362000 72400 89.795 -7967.7 9841.7 -17809 -17809 0.00030478 0.00038097 0.0004286 3.6848e+05 2024-05-10 21:55:26,263 INFO [main.py:798]
{rank 0/128} MD step = 362100 step time: 00:00:00.315477 Performance: 22.968 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 21:55:40,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362100 72420 90.176 -7700.4 9883.4 -17584 -17584 0.00022858 0.00034288 0.00033335 3.6858e+05 2024-05-10 21:56:09,157 INFO [main.py:798]
{rank 0/128} MD step = 362200 step time: 00:00:00.291698 Performance: 22.971 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 21:56:23,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362200 72440 90.311 -7774.7 9898.2 -17673 -17673 0.00032383 0.00036193 0.00038097 3.6868e+05 2024-05-10 21:56:53,843 INFO [main.py:798]
{rank 0/128} MD step = 362300 step time: 00:00:00.299991 Performance: 22.973 ns/day 1.045 hours/ns 1.329 steps/s 2024-05-10 21:57:07,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362300 72460 88.935 -7997.9 9747.4 -17745 -17745 0.00038097 0.00022858 0.00043812 3.6878e+05 2024-05-10 21:57:37,034 INFO [main.py:798]
{rank 0/128} MD step = 362400 step time: 00:00:00.306603 Performance: 22.976 ns/day 1.045 hours/ns 1.330 steps/s 2024-05-10 21:57:52,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 89.596 -7877.5 9819.8 -17697 -17697 0.00030478 0.00028573 0.00049527 3.6888e+05 2024-05-10 21:58:20,738 INFO [main.py:798]
{rank 0/128} MD step = 362500 step time: 00:00:00.277717 Performance: 22.979 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 21:58:31,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 90.456 -7709 9914.1 -17623 -17623 0.00015239 0.0003524 0.00049527 3.6902e+05 2024-05-10 21:59:02,592 INFO [main.py:798]
{rank 0/128} MD step = 362600 step time: 00:00:00.300490 Performance: 22.981 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 21:59:12,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362600 72520 90.271 -7643.9 9893.8 -17538 -17538 0.00018096 0.00034288 0.00051431 3.6909e+05 2024-05-10 21:59:42,993 INFO [main.py:798]
{rank 0/128} MD step = 362700 step time: 00:00:00.308101 Performance: 22.984 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 21:59:55,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 89.03 -7912.9 9757.8 -17671 -17671 0.00026668 0.00047622 0.00060956 3.6917e+05 2024-05-10 22:00:25,959 INFO [main.py:798]
{rank 0/128} MD step = 362800 step time: 00:00:00.328407 Performance: 22.987 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 22:00:42,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362800 72560 89.026 -7934.1 9757.3 -17691 -17691 0.00025716 0.00019049 0.00043812 3.6924e+05 2024-05-10 22:01:12,555 INFO [main.py:798]
{rank 0/128} MD step = 362900 step time: 00:00:00.266030 Performance: 22.989 ns/day 1.044 hours/ns 1.330 steps/s 2024-05-10 22:01:24,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362900 72580 90.707 -7576.3 9941.6 -17518 -17518 0.00017144 0.00029049 0.00034288 3.6939e+05 2024-05-10 22:01:54,523 INFO [main.py:798]
{rank 0/128} MD step = 363000 step time: 00:00:00.313964 Performance: 22.992 ns/day 1.044 hours/ns 1.331 steps/s 2024-05-10 22:02:06,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 89.263 -7822.6 9783.3 -17606 -17606 0.00047622 0.00019049 0.00052384 3.6947e+05 2024-05-10 22:02:35,790 INFO [main.py:798]
{rank 0/128} MD step = 363100 step time: 00:00:00.319635 Performance: 22.995 ns/day 1.044 hours/ns 1.331 steps/s 2024-05-10 22:02:51,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 89.963 -7675.5 9860.1 -17536 -17536 0.0003143 0.00026668 0.00042383 3.696e+05 2024-05-10 22:03:20,489 INFO [main.py:798]
{rank 0/128} MD step = 363200 step time: 00:00:00.279982 Performance: 22.998 ns/day 1.044 hours/ns 1.331 steps/s 2024-05-10 22:03:32,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363200 72640 91.139 -7573.4 9989 -17562 -17562 0.00049527 0.00030478 0.00049527 3.6971e+05 2024-05-10 22:04:01,878 INFO [main.py:798]
{rank 0/128} MD step = 363300 step time: 00:00:00.264887 Performance: 23.000 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 22:04:19,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 90.074 -7754.7 9872.2 -17627 -17627 0.00027621 0.00026668 0.00034288 3.6982e+05 2024-05-10 22:04:48,880 INFO [main.py:798]
{rank 0/128} MD step = 363400 step time: 00:00:00.261195 Performance: 23.003 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 22:05:03,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363400 72680 88.776 -7911.9 9729.9 -17642 -17642 0.00032383 0.00016191 0.00045717 3.6993e+05 2024-05-10 22:05:33,900 INFO [main.py:798]
{rank 0/128} MD step = 363500 step time: 00:00:00.300801 Performance: 23.005 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 22:05:44,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363500 72700 88.684 -8007.5 9719.9 -17727 -17727 0.00045717 0.00028573 0.00040002 3.7003e+05 2024-05-10 22:06:14,354 INFO [main.py:798]
{rank 0/128} MD step = 363600 step time: 00:00:00.287404 Performance: 23.008 ns/day 1.043 hours/ns 1.331 steps/s 2024-05-10 22:06:26,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363600 72720 89.856 -7712.4 9848.3 -17561 -17561 0.00053336 0.00026668 0.00041907 3.7015e+05 2024-05-10 22:06:54,119 INFO [main.py:798]
{rank 0/128} MD step = 363700 step time: 00:00:00.285673 Performance: 23.011 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 22:07:07,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 90.156 -7841.5 9881.2 -17723 -17723 0.00015239 0.00019049 0.00038097 3.7021e+05 2024-05-10 22:07:36,829 INFO [main.py:798]
{rank 0/128} MD step = 363800 step time: 00:00:00.264387 Performance: 23.014 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 22:07:46,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363800 72760 88.673 -7909.8 9718.6 -17628 -17628 0.00041907 0.00032383 0.00060956 3.7032e+05 2024-05-10 22:08:21,955 INFO [main.py:798]
{rank 0/128} MD step = 363900 step time: 00:00:00.292973 Performance: 23.017 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 22:08:32,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363900 72780 92.821 -7536.9 10173 -17710 -17710 0.0003905 0.00036193 0.00028573 3.7044e+05 2024-05-10 22:09:01,201 INFO [main.py:798]
{rank 0/128} MD step = 364000 step time: 00:00:00.312700 Performance: 23.020 ns/day 1.043 hours/ns 1.332 steps/s 2024-05-10 22:09:12,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 89.964 -7878.6 9860.2 -17739 -17739 0.00026668 0.00041907 0.00053336 3.7053e+05 2024-05-10 22:09:40,249 INFO [main.py:798]
{rank 0/128} MD step = 364100 step time: 00:00:00.283845 Performance: 23.023 ns/day 1.042 hours/ns 1.332 steps/s 2024-05-10 22:09:51,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364100 72820 90.687 -7752 9939.4 -17691 -17691 0.00019049 0.00010001 0.00043812 3.7068e+05 2024-05-10 22:10:18,923 INFO [main.py:798]
{rank 0/128} MD step = 364200 step time: 00:00:00.263501 Performance: 23.026 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 22:10:30,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364200 72840 91.381 -7637.5 10015 -17653 -17653 0.00034288 0.00021906 0.00022858 3.7076e+05 2024-05-10 22:11:01,301 INFO [main.py:798]
{rank 0/128} MD step = 364300 step time: 00:00:00.276813 Performance: 23.028 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 22:11:14,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364300 72860 89.679 -7952.3 9829 -17781 -17781 0.00036193 0.00026668 0.00041907 3.7086e+05 2024-05-10 22:11:42,652 INFO [main.py:798]
{rank 0/128} MD step = 364400 step time: 00:00:00.291752 Performance: 23.031 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 22:11:54,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364400 72880 90.635 -7681 9933.7 -17615 -17615 0.00047622 0.00032383 0.00028573 3.7098e+05 2024-05-10 22:12:21,856 INFO [main.py:798]
{rank 0/128} MD step = 364500 step time: 00:00:00.257237 Performance: 23.034 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 22:12:37,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 90.047 -7654.3 9869.3 -17524 -17524 0.00022858 0.00020954 0.00029525 3.7112e+05 2024-05-10 22:13:07,144 INFO [main.py:798]
{rank 0/128} MD step = 364600 step time: 00:00:00.267608 Performance: 23.037 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 22:13:21,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 89.59 -7747.6 9819.2 -17567 -17567 0.00036193 0.00041907 0.00038097 3.7123e+05 2024-05-10 22:13:51,254 INFO [main.py:798]
{rank 0/128} MD step = 364700 step time: 00:00:00.265738 Performance: 23.039 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 22:14:01,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364700 72940 89.987 -7906.8 9862.7 -17769 -17769 0.00049527 0.00022858 0.00060956 3.713e+05 2024-05-10 22:14:31,066 INFO [main.py:798]
{rank 0/128} MD step = 364800 step time: 00:00:00.258243 Performance: 23.042 ns/day 1.042 hours/ns 1.333 steps/s 2024-05-10 22:14:42,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364800 72960 89.197 -8039.9 9776.1 -17816 -17816 0.00032383 0.00024763 0.00055241 3.714e+05 2024-05-10 22:15:11,879 INFO [main.py:798]
{rank 0/128} MD step = 364900 step time: 00:00:00.266581 Performance: 23.045 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 22:15:24,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364900 72980 90.932 -7822.1 9966.3 -17788 -17788 0.00034288 0.00019049 0.00030478 3.715e+05 2024-05-10 22:15:53,571 INFO [main.py:798]
{rank 0/128} MD step = 365000 step time: 00:00:00.251560 Performance: 23.048 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 22:16:05,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 89.455 -8018 9804.4 -17822 -17822 0.00032383 0.00015239 0.00049527 3.7158e+05 2024-05-10 22:16:34,866 INFO [main.py:798]
{rank 0/128} MD step = 365100 step time: 00:00:00.249929 Performance: 23.051 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 22:16:50,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365100 73020 89.398 -7890.7 9798.1 -17689 -17689 0.00045717 0.00032383 0.00047622 3.7171e+05 2024-05-10 22:17:18,901 INFO [main.py:798]
{rank 0/128} MD step = 365200 step time: 00:00:00.263307 Performance: 23.053 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 22:17:32,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365200 73040 89.967 -8015.4 9860.4 -17876 -17876 0.00039526 0.00017144 0.00032383 3.7178e+05 2024-05-10 22:18:05,627 INFO [main.py:798]
{rank 0/128} MD step = 365300 step time: 00:00:00.264214 Performance: 23.056 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 22:18:16,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365300 73060 89.095 -8097.7 9764.9 -17863 -17863 0.00049527 0.00030478 0.00053336 3.7192e+05 2024-05-10 22:18:44,833 INFO [main.py:798]
{rank 0/128} MD step = 365400 step time: 00:00:00.276725 Performance: 23.059 ns/day 1.041 hours/ns 1.334 steps/s 2024-05-10 22:18:59,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 89.314 -8041.8 9788.9 -17831 -17831 9.5243e-06 0.00020954 0.00038097 3.7203e+05 2024-05-10 22:19:27,258 INFO [main.py:798]
{rank 0/128} MD step = 365500 step time: 00:00:00.260674 Performance: 23.062 ns/day 1.041 hours/ns 1.335 steps/s 2024-05-10 22:20:01,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 90.046 -8036 9869.1 -17905 -17905 0.00016191 0.00022858 0.00028573 3.721e+05 2024-05-10 22:20:30,174 INFO [main.py:798]
{rank 0/128} MD step = 365600 step time: 00:00:00.250512 Performance: 23.063 ns/day 1.041 hours/ns 1.335 steps/s 2024-05-10 22:20:50,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365600 73120 90.489 -7973.9 9917.7 -17892 -17892 0.00026668 0.00011429 0.00043812 3.722e+05 2024-05-10 22:21:19,066 INFO [main.py:798]
{rank 0/128} MD step = 365700 step time: 00:00:00.265465 Performance: 23.065 ns/day 1.041 hours/ns 1.335 steps/s 2024-05-10 22:21:31,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365700 73140 88.67 -8125.8 9718.4 -17844 -17844 0.00038097 0.00036193 0.00038097 3.7231e+05 2024-05-10 22:22:00,105 INFO [main.py:798]
{rank 0/128} MD step = 365800 step time: 00:00:00.257779 Performance: 23.068 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 22:22:17,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365800 73160 90.352 -7960.1 9902.7 -17863 -17863 0.00013334 0.00038097 0.00038097 3.7244e+05 2024-05-10 22:22:46,012 INFO [main.py:798]
{rank 0/128} MD step = 365900 step time: 00:00:00.323025 Performance: 23.070 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 22:23:01,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365900 73180 89.922 -7997.9 9855.5 -17853 -17853 0.00019049 0.00019049 0.00051431 3.7254e+05 2024-05-10 22:23:29,997 INFO [main.py:798]
{rank 0/128} MD step = 366000 step time: 00:00:00.284055 Performance: 23.073 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 22:23:42,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366000 73200 89.398 -7981.5 9798.1 -17780 -17780 0.00037145 0.00022858 0.00045717 3.7262e+05 2024-05-10 22:24:10,226 INFO [main.py:798]
{rank 0/128} MD step = 366100 step time: 00:00:00.257728 Performance: 23.076 ns/day 1.040 hours/ns 1.335 steps/s 2024-05-10 22:24:27,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366100 73220 89.942 -7994.5 9857.8 -17852 -17852 0.00038097 0.00028573 0.00026668 3.727e+05 2024-05-10 22:24:55,105 INFO [main.py:798]
{rank 0/128} MD step = 366200 step time: 00:00:00.285486 Performance: 23.078 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 22:25:19,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366200 73240 89.266 -7996.6 9783.7 -17780 -17780 0.00015239 0.00036193 0.00048098 3.7281e+05 2024-05-10 22:25:46,858 INFO [main.py:798]
{rank 0/128} MD step = 366300 step time: 00:00:00.292166 Performance: 23.080 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 22:26:00,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366300 73260 90.502 -7737.4 9919.1 -17656 -17656 0.00016191 0.00024763 0.00047622 3.7294e+05 2024-05-10 22:27:02,890 INFO [main.py:798]
{rank 0/128} MD step = 366400 step time: 00:00:00.255023 Performance: 23.080 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 22:27:20,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366400 73280 90.924 -7768.1 9965.4 -17733 -17733 0.00038097 0.00020954 0.00044764 3.7304e+05 2024-05-10 22:27:49,178 INFO [main.py:798]
{rank 0/128} MD step = 366500 step time: 00:00:00.254316 Performance: 23.082 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 22:28:05,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366500 73300 90.094 -7796 9874.4 -17670 -17670 0.00026668 0.00011429 0.00034288 3.7315e+05 2024-05-10 22:28:34,193 INFO [main.py:798]
{rank 0/128} MD step = 366600 step time: 00:00:00.249379 Performance: 23.085 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 22:28:52,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366600 73320 89.549 -7820.6 9814.7 -17635 -17635 0.00026668 8.5719e-05 0.00047622 3.7328e+05 2024-05-10 22:29:22,393 INFO [main.py:798]
{rank 0/128} MD step = 366700 step time: 00:00:00.256467 Performance: 23.087 ns/day 1.040 hours/ns 1.336 steps/s 2024-05-10 22:29:37,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366700 73340 91.882 -7555 10070 -17625 -17625 0.00040955 0.00029525 0.00038097 3.734e+05 2024-05-10 22:30:07,952 INFO [main.py:798]
{rank 0/128} MD step = 366800 step time: 00:00:00.264508 Performance: 23.090 ns/day 1.039 hours/ns 1.336 steps/s 2024-05-10 22:30:23,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366800 73360 89.302 -8028.5 9787.6 -17816 -17816 0.00026668 0.00038097 0.00034288 3.7349e+05 2024-05-10 22:30:51,484 INFO [main.py:798]
{rank 0/128} MD step = 366900 step time: 00:00:00.263439 Performance: 23.092 ns/day 1.039 hours/ns 1.336 steps/s 2024-05-10 22:31:06,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 90.109 -7906.6 9876.1 -17783 -17783 0.00028573 3.3335e-05 0.00041907 3.7363e+05 2024-05-10 22:31:35,280 INFO [main.py:798]
{rank 0/128} MD step = 367000 step time: 00:00:00.255324 Performance: 23.095 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 22:31:49,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367000 73400 89.43 -7983.8 9801.6 -17785 -17785 0.00030478 0.0003524 0.00034288 3.7377e+05 2024-05-10 22:32:16,527 INFO [main.py:798]
{rank 0/128} MD step = 367100 step time: 00:00:00.253663 Performance: 23.098 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 22:32:29,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367100 73420 90.22 -7951.1 9888.2 -17839 -17839 0.00036193 0.00038097 0.00058099 3.7386e+05 2024-05-10 22:32:59,935 INFO [main.py:798]
{rank 0/128} MD step = 367200 step time: 00:00:00.249492 Performance: 23.100 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 22:33:14,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367200 73440 89.089 -8026.8 9764.2 -17791 -17791 0.00029525 0.00028573 0.00053336 3.7396e+05 2024-05-10 22:33:42,724 INFO [main.py:798]
{rank 0/128} MD step = 367300 step time: 00:00:00.248974 Performance: 23.103 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 22:34:08,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367300 73460 91.242 -7910.2 10000 -17910 -17910 0.00032383 0.00024763 0.00030478 3.7412e+05 2024-05-10 22:34:36,118 INFO [main.py:798]
{rank 0/128} MD step = 367400 step time: 00:00:00.282354 Performance: 23.105 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 22:34:51,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367400 73480 89.005 -8302.1 9755.1 -18057 -18057 0.00015239 0.0003143 0.00032383 3.7418e+05 2024-05-10 22:35:19,559 INFO [main.py:798]
{rank 0/128} MD step = 367500 step time: 00:00:00.267273 Performance: 23.107 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 22:35:35,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 89.086 -8175.5 9764 -17939 -17939 0.00019049 0.00028573 0.00038097 3.7427e+05 2024-05-10 22:36:03,341 INFO [main.py:798]
{rank 0/128} MD step = 367600 step time: 00:00:00.297611 Performance: 23.110 ns/day 1.039 hours/ns 1.337 steps/s 2024-05-10 22:36:20,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 89.97 -8164.2 9860.8 -18025 -18025 0.00017144 0.00028573 0.00040955 3.7438e+05 2024-05-10 22:37:03,948 INFO [main.py:798]
{rank 0/128} MD step = 367700 step time: 00:00:00.326191 Performance: 23.111 ns/day 1.038 hours/ns 1.337 steps/s 2024-05-10 22:37:13,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367700 73540 90.168 -8084.1 9882.5 -17967 -17967 3.8097e-05 0.00030478 0.00047622 3.7447e+05 2024-05-10 22:37:41,308 INFO [main.py:798]
{rank 0/128} MD step = 367800 step time: 00:00:00.281557 Performance: 23.114 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 22:37:55,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367800 73560 90.183 -8100.8 9884.2 -17985 -17985 0.0003524 0.00019049 0.00052384 3.7458e+05 2024-05-10 22:38:23,024 INFO [main.py:798]
{rank 0/128} MD step = 367900 step time: 00:00:00.284054 Performance: 23.117 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 22:38:35,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367900 73580 89.701 -8017.7 9831.3 -17849 -17849 0.00022858 0.00019049 0.00053336 3.7468e+05 2024-05-10 22:39:03,197 INFO [main.py:798]
{rank 0/128} MD step = 368000 step time: 00:00:00.285487 Performance: 23.120 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 22:39:13,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368000 73600 90.074 -7991.9 9872.2 -17864 -17864 0.00026668 0.00022858 0.00053336 3.7477e+05 2024-05-10 22:39:42,409 INFO [main.py:798]
{rank 0/128} MD step = 368100 step time: 00:00:00.308232 Performance: 23.123 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 22:39:52,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368100 73620 89.462 -8015.4 9805.2 -17821 -17821 0.00038097 0.00041907 0.00046669 3.7492e+05 2024-05-10 22:40:20,561 INFO [main.py:798]
{rank 0/128} MD step = 368200 step time: 00:00:00.286601 Performance: 23.126 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 22:40:31,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368200 73640 89.975 -8167.9 9861.3 -18029 -18029 0.00041907 0.00046193 0.00037145 3.7499e+05 2024-05-10 22:41:00,013 INFO [main.py:798]
{rank 0/128} MD step = 368300 step time: 00:00:00.274907 Performance: 23.129 ns/day 1.038 hours/ns 1.338 steps/s 2024-05-10 22:41:11,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368300 73660 88.194 -8134.8 9666.2 -17801 -17801 0.00024287 0.00047622 0.0003143 3.7511e+05 2024-05-10 22:41:38,851 INFO [main.py:798]
{rank 0/128} MD step = 368400 step time: 00:00:00.273459 Performance: 23.132 ns/day 1.038 hours/ns 1.339 steps/s 2024-05-10 22:41:49,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368400 73680 90.795 -7791.7 9951.3 -17743 -17743 0.00044288 0.00049527 0.00041907 3.7521e+05 2024-05-10 22:42:17,943 INFO [main.py:798]
{rank 0/128} MD step = 368500 step time: 00:00:00.278424 Performance: 23.135 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 22:42:28,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 90.188 -7892.1 9884.7 -17777 -17777 0.00019049 9.5243e-05 0.00038097 3.7531e+05 2024-05-10 22:42:56,359 INFO [main.py:798]
{rank 0/128} MD step = 368600 step time: 00:00:00.310603 Performance: 23.138 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 22:43:05,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368600 73720 89.34 -8121.9 9791.8 -17914 -17914 0.00022858 0.00030478 0.00036193 3.7542e+05 2024-05-10 22:43:36,938 INFO [main.py:798]
{rank 0/128} MD step = 368700 step time: 00:00:00.302733 Performance: 23.141 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 22:43:49,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368700 73740 89.713 -8047.4 9832.7 -17880 -17880 0.00049527 0.00024763 0.00054289 3.7552e+05 2024-05-10 22:44:17,322 INFO [main.py:798]
{rank 0/128} MD step = 368800 step time: 00:00:00.316112 Performance: 23.144 ns/day 1.037 hours/ns 1.339 steps/s 2024-05-10 22:44:27,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368800 73760 90.352 -7967.2 9902.7 -17870 -17870 0.00022858 0.00019049 0.00041907 3.7565e+05 2024-05-10 22:44:55,853 INFO [main.py:798]
{rank 0/128} MD step = 368900 step time: 00:00:00.284629 Performance: 23.147 ns/day 1.037 hours/ns 1.340 steps/s 2024-05-10 22:45:06,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368900 73780 89.108 -8093.4 9766.3 -17860 -17860 0.00019049 0.00026668 0.00032383 3.7575e+05 2024-05-10 22:45:33,508 INFO [main.py:798]
{rank 0/128} MD step = 369000 step time: 00:00:00.275920 Performance: 23.150 ns/day 1.037 hours/ns 1.340 steps/s 2024-05-10 22:45:43,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 90.42 -7964.2 9910.1 -17874 -17874 0.00020954 0.00053336 0.00045717 3.7582e+05 2024-05-10 22:46:12,728 INFO [main.py:798]
{rank 0/128} MD step = 369100 step time: 00:00:00.311763 Performance: 23.153 ns/day 1.037 hours/ns 1.340 steps/s 2024-05-10 22:46:23,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369100 73820 89.6 -8085.6 9820.2 -17906 -17906 0.00026668 0.0003143 0.00052384 3.7595e+05 2024-05-10 22:46:57,747 INFO [main.py:798]
{rank 0/128} MD step = 369200 step time: 00:00:00.272907 Performance: 23.155 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-10 22:47:23,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369200 73840 90.256 -7937.7 9892.2 -17830 -17830 0.00028573 0.00011429 0.00049527 3.7605e+05 2024-05-10 22:47:51,251 INFO [main.py:798]
{rank 0/128} MD step = 369300 step time: 00:00:00.296526 Performance: 23.157 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-10 22:48:02,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369300 73860 89.059 -8188 9761 -17949 -17949 0.00055241 0.00028573 0.00036193 3.7613e+05 2024-05-10 22:48:30,450 INFO [main.py:798]
{rank 0/128} MD step = 369400 step time: 00:00:00.269271 Performance: 23.160 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-10 22:48:52,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369400 73880 90.405 -7946.7 9908.5 -17855 -17855 0.00029525 0.00041907 0.00034288 3.7624e+05 2024-05-10 22:49:20,529 INFO [main.py:798]
{rank 0/128} MD step = 369500 step time: 00:00:00.315119 Performance: 23.162 ns/day 1.036 hours/ns 1.340 steps/s 2024-05-10 22:49:32,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369500 73900 90.219 -8039.9 9888.1 -17928 -17928 0.00032383 0.00030478 0.00042383 3.7636e+05 2024-05-10 22:50:02,396 INFO [main.py:798]
{rank 0/128} MD step = 369600 step time: 00:00:00.294121 Performance: 23.165 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 22:50:13,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369600 73920 89.185 -8169.3 9774.7 -17944 -17944 0.00020001 0.00012382 0.00038097 3.7645e+05 2024-05-10 22:50:43,679 INFO [main.py:798]
{rank 0/128} MD step = 369700 step time: 00:00:00.304686 Performance: 23.168 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 22:50:53,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 89.226 -8107 9779.3 -17886 -17886 0.00036193 0.00034288 0.00045717 3.7657e+05 2024-05-10 22:51:27,395 INFO [main.py:798]
{rank 0/128} MD step = 369800 step time: 00:00:00.291836 Performance: 23.170 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 22:51:40,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369800 73960 89.19 -8225.4 9775.3 -18001 -18001 0.00051431 0.00030478 0.0003524 3.7664e+05 2024-05-10 22:52:08,990 INFO [main.py:798]
{rank 0/128} MD step = 369900 step time: 00:00:00.313915 Performance: 23.173 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 22:52:26,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369900 73980 90.709 -7987.7 9941.9 -17930 -17930 0.00034288 0.00026668 0.00057146 3.7675e+05 2024-05-10 22:52:55,679 INFO [main.py:798]
{rank 0/128} MD step = 370000 step time: 00:00:00.291972 Performance: 23.176 ns/day 1.036 hours/ns 1.341 steps/s 2024-05-10 22:53:07,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 89.795 -8230.3 9841.6 -18072 -18072 0.00030478 0.00036193 0.00057146 3.7683e+05 2024-05-10 22:53:38,388 INFO [main.py:798]
{rank 0/128} MD step = 370100 step time: 00:00:00.261403 Performance: 23.178 ns/day 1.035 hours/ns 1.341 steps/s 2024-05-10 22:53:47,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 89.056 -8113.3 9760.7 -17874 -17874 0.00038097 0.00028573 0.00026668 3.77e+05 2024-05-10 22:54:18,867 INFO [main.py:798]
{rank 0/128} MD step = 370200 step time: 00:00:00.275253 Performance: 23.181 ns/day 1.035 hours/ns 1.341 steps/s 2024-05-10 22:54:29,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370200 74040 90.618 -8161.8 9931.8 -18094 -18094 0.00024763 0.00036193 0.00045717 3.7707e+05 2024-05-10 22:54:58,835 INFO [main.py:798]
{rank 0/128} MD step = 370300 step time: 00:00:00.271597 Performance: 23.184 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 22:55:13,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 90.826 -8080.4 9954.6 -18035 -18035 0.00024763 0.00014287 0.00045717 3.7721e+05 2024-05-10 22:55:41,808 INFO [main.py:798]
{rank 0/128} MD step = 370400 step time: 00:00:00.274881 Performance: 23.187 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 22:55:56,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370400 74080 89.22 -8255.9 9778.6 -18034 -18034 0.00015239 0.00049527 0.00022858 3.773e+05 2024-05-10 22:56:28,430 INFO [main.py:798]
{rank 0/128} MD step = 370500 step time: 00:00:00.262390 Performance: 23.189 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 22:56:39,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 90.328 -8162.9 9900 -18063 -18063 0.00024763 0.00025716 0.00051431 3.7741e+05 2024-05-10 22:57:16,562 INFO [main.py:798]
{rank 0/128} MD step = 370600 step time: 00:00:00.253861 Performance: 23.191 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 22:57:32,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370600 74120 88.682 -8337.7 9719.7 -18057 -18057 0.00038097 0.0003143 0.00045717 3.7752e+05 2024-05-10 22:58:01,548 INFO [main.py:798]
{rank 0/128} MD step = 370700 step time: 00:00:00.270163 Performance: 23.194 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 22:58:13,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370700 74140 89.355 -8195 9793.4 -17988 -17988 0.00038097 0.00036669 0.00057146 3.7761e+05 2024-05-10 22:58:41,102 INFO [main.py:798]
{rank 0/128} MD step = 370800 step time: 00:00:00.252987 Performance: 23.197 ns/day 1.035 hours/ns 1.342 steps/s 2024-05-10 22:58:55,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 91.267 -8015 10003 -18018 -18018 0.0003143 0.00045717 0.00038097 3.7768e+05 2024-05-10 22:59:23,423 INFO [main.py:798]
{rank 0/128} MD step = 370900 step time: 00:00:00.273445 Performance: 23.199 ns/day 1.035 hours/ns 1.343 steps/s 2024-05-10 22:59:34,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 89.998 -8213.7 9863.9 -18078 -18078 0.00036193 0.00038097 0.00028573 3.7776e+05 2024-05-10 23:00:03,291 INFO [main.py:798]
{rank 0/128} MD step = 371000 step time: 00:00:00.269419 Performance: 23.202 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 23:00:11,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 89.852 -8348.4 9847.9 -18196 -18196 0.00019049 0.00053336 0.00049527 3.7785e+05 2024-05-10 23:00:44,326 INFO [main.py:798]
{rank 0/128} MD step = 371100 step time: 00:00:00.276228 Performance: 23.205 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 23:00:56,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371100 74220 90.739 -8158.5 9945.1 -18104 -18104 0.00017144 0.00030478 0.00041907 3.7797e+05 2024-05-10 23:01:24,888 INFO [main.py:798]
{rank 0/128} MD step = 371200 step time: 00:00:00.257258 Performance: 23.208 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 23:01:39,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371200 74240 89.415 -8356.7 9800 -18157 -18157 0.00032383 0.00022858 0.00028573 3.7804e+05 2024-05-10 23:02:06,888 INFO [main.py:798]
{rank 0/128} MD step = 371300 step time: 00:00:00.265990 Performance: 23.211 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 23:02:19,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371300 74260 89.458 -8306.1 9804.7 -18111 -18111 0.00034288 0.00040002 0.00041907 3.7815e+05 2024-05-10 23:02:46,755 INFO [main.py:798]
{rank 0/128} MD step = 371400 step time: 00:00:00.257955 Performance: 23.213 ns/day 1.034 hours/ns 1.343 steps/s 2024-05-10 23:02:58,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371400 74280 90.404 -8199.5 9908.4 -18108 -18108 0.00041907 0.00023811 0.00038097 3.7823e+05 2024-05-10 23:03:28,423 INFO [main.py:798]
{rank 0/128} MD step = 371500 step time: 00:00:00.259941 Performance: 23.216 ns/day 1.034 hours/ns 1.344 steps/s 2024-05-10 23:03:50,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371500 74300 89.498 -8301.2 9809.1 -18110 -18110 0.00026668 0.00024763 0.00038097 3.7833e+05 2024-05-10 23:04:17,805 INFO [main.py:798]
{rank 0/128} MD step = 371600 step time: 00:00:00.275885 Performance: 23.218 ns/day 1.034 hours/ns 1.344 steps/s 2024-05-10 23:04:29,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371600 74320 89.423 -8320.9 9800.9 -18122 -18122 0.00022858 0.00032383 0.00041907 3.7843e+05 2024-05-10 23:04:57,630 INFO [main.py:798]
{rank 0/128} MD step = 371700 step time: 00:00:00.281443 Performance: 23.221 ns/day 1.034 hours/ns 1.344 steps/s 2024-05-10 23:05:07,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371700 74340 89.265 -8287.4 9783.5 -18071 -18071 0.00026668 7.6195e-05 0.00036193 3.7856e+05 2024-05-10 23:05:35,323 INFO [main.py:798]
{rank 0/128} MD step = 371800 step time: 00:00:00.271772 Performance: 23.224 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 23:05:44,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371800 74360 89.277 -8241.7 9784.9 -18027 -18027 0.00029525 3.8097e-05 0.00040955 3.7868e+05 2024-05-10 23:06:12,966 INFO [main.py:798]
{rank 0/128} MD step = 371900 step time: 00:00:00.281234 Performance: 23.227 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 23:06:22,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371900 74380 90.06 -8185.9 9870.7 -18057 -18057 0.00029525 0.00032383 0.00043812 3.7876e+05 2024-05-10 23:06:57,324 INFO [main.py:798]
{rank 0/128} MD step = 372000 step time: 00:00:00.272576 Performance: 23.230 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 23:07:10,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 89.501 -8220.7 9809.4 -18030 -18030 0.00036193 0.00022858 0.00032383 3.789e+05 2024-05-10 23:07:42,571 INFO [main.py:798]
{rank 0/128} MD step = 372100 step time: 00:00:00.257350 Performance: 23.232 ns/day 1.033 hours/ns 1.344 steps/s 2024-05-10 23:07:55,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372100 74420 89.067 -8333.7 9761.8 -18096 -18096 0.00030478 0.00028573 0.00040002 3.7901e+05 2024-05-10 23:08:22,979 INFO [main.py:798]
{rank 0/128} MD step = 372200 step time: 00:00:00.253220 Performance: 23.235 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 23:08:35,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372200 74440 90.141 -8145.5 9879.6 -18025 -18025 0.00034288 0.00047622 0.00022858 3.7911e+05 2024-05-10 23:09:07,541 INFO [main.py:798]
{rank 0/128} MD step = 372300 step time: 00:00:00.273879 Performance: 23.238 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 23:09:18,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372300 74460 89.262 -8185.7 9783.2 -17969 -17969 0.00045717 0.00032383 0.00047622 3.792e+05 2024-05-10 23:09:46,626 INFO [main.py:798]
{rank 0/128} MD step = 372400 step time: 00:00:00.259213 Performance: 23.241 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 23:09:54,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372400 74480 89.766 -8281.7 9838.5 -18120 -18120 0.00024763 0.00027621 0.00034288 3.7931e+05 2024-05-10 23:10:27,818 INFO [main.py:798]
{rank 0/128} MD step = 372500 step time: 00:00:00.271201 Performance: 23.243 ns/day 1.033 hours/ns 1.345 steps/s 2024-05-10 23:10:38,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372500 74500 91.4 -7873.3 10018 -17891 -17891 0.00043812 0.00021906 0.0003524 3.7943e+05 2024-05-10 23:11:06,314 INFO [main.py:798]
{rank 0/128} MD step = 372600 step time: 00:00:00.262879 Performance: 23.246 ns/day 1.032 hours/ns 1.345 steps/s 2024-05-10 23:11:15,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 90.734 -8041.6 9944.6 -17986 -17986 0.00022858 0.00026668 0.00044764 3.7949e+05 2024-05-10 23:11:48,616 INFO [main.py:798]
{rank 0/128} MD step = 372700 step time: 00:00:00.288917 Performance: 23.249 ns/day 1.032 hours/ns 1.345 steps/s 2024-05-10 23:12:12,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 89.533 -8129.4 9812.9 -17942 -17942 0.00028573 0.00033335 0.00034288 3.7961e+05 2024-05-10 23:12:39,926 INFO [main.py:798]
{rank 0/128} MD step = 372800 step time: 00:00:00.264284 Performance: 23.251 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 23:12:58,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372800 74560 90.497 -8237.5 9918.5 -18156 -18156 0.00028573 0.00024763 0.00051431 3.797e+05 2024-05-10 23:13:26,074 INFO [main.py:798]
{rank 0/128} MD step = 372900 step time: 00:00:00.267847 Performance: 23.253 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 23:13:39,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372900 74580 90.245 -8142.1 9891 -18033 -18033 0.00030478 0.00022858 0.00037145 3.798e+05 2024-05-10 23:14:09,902 INFO [main.py:798]
{rank 0/128} MD step = 373000 step time: 00:00:00.274057 Performance: 23.256 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 23:14:21,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 89.46 -8344.9 9804.9 -18150 -18150 0.00045717 0.00034288 0.0003905 3.7992e+05 2024-05-10 23:14:48,350 INFO [main.py:798]
{rank 0/128} MD step = 373100 step time: 00:00:00.266667 Performance: 23.259 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 23:15:03,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373100 74620 89.684 -8177.3 9829.5 -18007 -18007 0.00030478 0.00038097 0.00040002 3.8002e+05 2024-05-10 23:15:30,325 INFO [main.py:798]
{rank 0/128} MD step = 373200 step time: 00:00:00.301197 Performance: 23.262 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 23:15:42,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373200 74640 90.385 -8083.8 9906.3 -17990 -17990 0.00038097 0.00030478 0.00052384 3.8012e+05 2024-05-10 23:16:10,103 INFO [main.py:798]
{rank 0/128} MD step = 373300 step time: 00:00:00.285191 Performance: 23.265 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 23:16:38,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373300 74660 90.646 -8039.5 9935 -17974 -17974 0.00034288 0.00054289 0.00032383 3.8024e+05 2024-05-10 23:17:06,525 INFO [main.py:798]
{rank 0/128} MD step = 373400 step time: 00:00:00.293038 Performance: 23.266 ns/day 1.032 hours/ns 1.346 steps/s 2024-05-10 23:17:18,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373400 74680 89.811 -8125.1 9843.4 -17969 -17969 0.00039526 0.00020954 0.00030478 3.8033e+05 2024-05-10 23:17:45,626 INFO [main.py:798]
{rank 0/128} MD step = 373500 step time: 00:00:00.314361 Performance: 23.269 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 23:17:56,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373500 74700 90.547 -8009.3 9924 -17933 -17933 0.00019049 0.00044764 0.00030478 3.8047e+05 2024-05-10 23:18:24,194 INFO [main.py:798]
{rank 0/128} MD step = 373600 step time: 00:00:00.292991 Performance: 23.272 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 23:18:36,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373600 74720 89.608 -8119.4 9821.1 -17941 -17941 0.00028573 0.00028573 0.00037145 3.8056e+05 2024-05-10 23:19:05,969 INFO [main.py:798]
{rank 0/128} MD step = 373700 step time: 00:00:00.313933 Performance: 23.275 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 23:19:32,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373700 74740 89.142 -8139.9 9770.1 -17910 -17910 0.00026668 0.0003143 0.00041907 3.8067e+05 2024-05-10 23:20:02,007 INFO [main.py:798]
{rank 0/128} MD step = 373800 step time: 00:00:00.277012 Performance: 23.276 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 23:20:11,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373800 74760 89.403 -8225.8 9798.7 -18024 -18024 0.00022858 0.00030478 0.00047622 3.8074e+05 2024-05-10 23:20:43,681 INFO [main.py:798]
{rank 0/128} MD step = 373900 step time: 00:00:00.260688 Performance: 23.279 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 23:20:55,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373900 74780 89.368 -8182.7 9794.9 -17978 -17978 0.00038097 0.00043812 0.00034288 3.8087e+05 2024-05-10 23:21:24,347 INFO [main.py:798]
{rank 0/128} MD step = 374000 step time: 00:00:00.259332 Performance: 23.282 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 23:21:32,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 89.66 -8082.8 9826.8 -17910 -17910 0.00045717 0.00034288 0.0004286 3.8099e+05 2024-05-10 23:22:06,018 INFO [main.py:798]
{rank 0/128} MD step = 374100 step time: 00:00:00.262661 Performance: 23.285 ns/day 1.031 hours/ns 1.347 steps/s 2024-05-10 23:22:18,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374100 74820 90.409 -8067.2 9909 -17976 -17976 0.00039526 0.00027144 0.00044764 3.8111e+05 2024-05-10 23:22:47,252 INFO [main.py:798]
{rank 0/128} MD step = 374200 step time: 00:00:00.259023 Performance: 23.287 ns/day 1.031 hours/ns 1.348 steps/s 2024-05-10 23:22:58,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374200 74840 91.415 -7920.1 10019 -17939 -17939 0.00026668 0.00032383 0.00057146 3.812e+05 2024-05-10 23:23:28,515 INFO [main.py:798]
{rank 0/128} MD step = 374300 step time: 00:00:00.272314 Performance: 23.290 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 23:23:40,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374300 74860 87.845 -8463.6 9627.9 -18091 -18091 0.00026668 0.00023811 0.0003524 3.8129e+05 2024-05-10 23:24:10,636 INFO [main.py:798]
{rank 0/128} MD step = 374400 step time: 00:00:00.304784 Performance: 23.293 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 23:24:24,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374400 74880 90.156 -8249.5 9881.2 -18131 -18131 0.00046669 0.00036193 0.00045717 3.8138e+05 2024-05-10 23:24:52,884 INFO [main.py:798]
{rank 0/128} MD step = 374500 step time: 00:00:00.272803 Performance: 23.295 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 23:25:09,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 89.073 -8483.6 9762.6 -18246 -18246 0.00032383 0.00034288 0.00041907 3.8146e+05 2024-05-10 23:25:40,274 INFO [main.py:798]
{rank 0/128} MD step = 374600 step time: 00:00:00.262793 Performance: 23.298 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 23:25:49,628 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374600 74920 89.115 -8586.6 9767.1 -18354 -18354 0.00028573 0.00043812 0.0003524 3.8154e+05 2024-05-10 23:26:18,384 INFO [main.py:798]
{rank 0/128} MD step = 374700 step time: 00:00:00.299737 Performance: 23.301 ns/day 1.030 hours/ns 1.348 steps/s 2024-05-10 23:26:32,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374700 74940 89.95 -8441.6 9858.7 -18300 -18300 0.00045717 0.00034288 0.00054289 3.8165e+05 2024-05-10 23:27:01,305 INFO [main.py:798]
{rank 0/128} MD step = 374800 step time: 00:00:00.310639 Performance: 23.303 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 23:27:19,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 89.615 -8319.9 9822 -18142 -18142 0.00026668 0.00027621 0.00049527 3.8177e+05 2024-05-10 23:27:48,309 INFO [main.py:798]
{rank 0/128} MD step = 374900 step time: 00:00:00.285364 Performance: 23.306 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 23:27:59,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374900 74980 90.252 -8289 9891.8 -18181 -18181 0.00037145 0.00038097 0.00040002 3.8185e+05 2024-05-10 23:28:27,085 INFO [main.py:798]
{rank 0/128} MD step = 375000 step time: 00:00:00.286642 Performance: 23.309 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 23:28:39,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375000 75000 90.9 -8126.4 9962.7 -18089 -18089 0.00032383 0.00022858 0.00044764 3.8199e+05 2024-05-10 23:29:09,347 INFO [main.py:798]
{rank 0/128} MD step = 375100 step time: 00:00:00.311515 Performance: 23.311 ns/day 1.030 hours/ns 1.349 steps/s 2024-05-10 23:29:25,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375100 75020 90.723 -8181.7 9943.3 -18125 -18125 0.00022858 0.00041907 0.00051431 3.8207e+05 2024-05-10 23:29:53,897 INFO [main.py:798]
{rank 0/128} MD step = 375200 step time: 00:00:00.302495 Performance: 23.314 ns/day 1.029 hours/ns 1.349 steps/s 2024-05-10 23:30:01,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375200 75040 88.813 -8306.5 9734 -18040 -18040 0.00022858 0.00045717 0.00040955 3.8221e+05 2024-05-10 23:30:33,444 INFO [main.py:798]
{rank 0/128} MD step = 375300 step time: 00:00:00.312661 Performance: 23.317 ns/day 1.029 hours/ns 1.349 steps/s 2024-05-10 23:30:45,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375300 75060 89.851 -8240.3 9847.7 -18088 -18088 0.00033335 1.9049e-05 0.00038097 3.8231e+05 2024-05-10 23:31:14,515 INFO [main.py:798]
{rank 0/128} MD step = 375400 step time: 00:00:00.307155 Performance: 23.319 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 23:31:25,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375400 75080 90.22 -8377.9 9888.2 -18266 -18266 0.0002143 0.00027621 0.00053336 3.8242e+05 2024-05-10 23:31:52,958 INFO [main.py:798]
{rank 0/128} MD step = 375500 step time: 00:00:00.304908 Performance: 23.322 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 23:32:05,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 90.306 -8375.8 9897.7 -18274 -18274 0.00030478 0.00028573 0.00047622 3.8252e+05 2024-05-10 23:32:32,772 INFO [main.py:798]
{rank 0/128} MD step = 375600 step time: 00:00:00.285433 Performance: 23.325 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 23:32:45,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 90.741 -8216.9 9945.3 -18162 -18162 0.00025716 0.00026668 0.00034288 3.8264e+05 2024-05-10 23:33:13,010 INFO [main.py:798]
{rank 0/128} MD step = 375700 step time: 00:00:00.285583 Performance: 23.328 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 23:33:30,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375700 75140 90.645 -8378.1 9934.8 -18313 -18313 0.00020477 0.00016668 0.00038097 3.8274e+05 2024-05-10 23:33:58,649 INFO [main.py:798]
{rank 0/128} MD step = 375800 step time: 00:00:00.307493 Performance: 23.331 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 23:34:12,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375800 75160 91.813 -8263.9 10063 -18327 -18327 0.0003524 0.00026668 0.00034764 3.8287e+05 2024-05-10 23:34:41,619 INFO [main.py:798]
{rank 0/128} MD step = 375900 step time: 00:00:00.280627 Performance: 23.333 ns/day 1.029 hours/ns 1.350 steps/s 2024-05-10 23:34:54,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375900 75180 89.161 -8613.5 9772.2 -18386 -18386 0.00041907 0.00030478 0.00034288 3.83e+05 2024-05-10 23:35:23,584 INFO [main.py:798]
{rank 0/128} MD step = 376000 step time: 00:00:00.306820 Performance: 23.336 ns/day 1.028 hours/ns 1.350 steps/s 2024-05-10 23:35:34,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 90.011 -8476.5 9865.3 -18342 -18342 0.00041907 7.6195e-05 0.00041907 3.831e+05 2024-05-10 23:36:01,763 INFO [main.py:798]
{rank 0/128} MD step = 376100 step time: 00:00:00.263680 Performance: 23.339 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 23:36:17,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376100 75220 90.568 -8404.5 9926.4 -18331 -18331 0.00024763 0.00037145 0.00040002 3.8321e+05 2024-05-10 23:36:46,032 INFO [main.py:798]
{rank 0/128} MD step = 376200 step time: 00:00:00.270244 Performance: 23.341 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 23:36:58,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376200 75240 90.641 -8341.5 9934.4 -18276 -18276 0.00045717 0.00049527 0.0004286 3.8328e+05 2024-05-10 23:37:29,171 INFO [main.py:798]
{rank 0/128} MD step = 376300 step time: 00:00:00.291943 Performance: 23.344 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 23:37:42,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376300 75260 92.335 -8178 10120 -18298 -18298 0.00023811 0.00032383 0.00045717 3.8341e+05 2024-05-10 23:38:12,647 INFO [main.py:798]
{rank 0/128} MD step = 376400 step time: 00:00:00.295858 Performance: 23.346 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 23:38:25,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376400 75280 90.194 -8450.4 9885.4 -18336 -18336 0.0003524 0.00034288 0.00036193 3.8354e+05 2024-05-10 23:38:56,204 INFO [main.py:798]
{rank 0/128} MD step = 376500 step time: 00:00:00.294489 Performance: 23.349 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 23:39:08,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 90.49 -8303 9917.8 -18221 -18221 0.00029525 0.00036193 0.00022858 3.8365e+05 2024-05-10 23:39:38,046 INFO [main.py:798]
{rank 0/128} MD step = 376600 step time: 00:00:00.303610 Performance: 23.352 ns/day 1.028 hours/ns 1.351 steps/s 2024-05-10 23:39:50,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 90.166 -8214.2 9882.3 -18097 -18097 0.00028573 0.00015239 0.00045717 3.8376e+05 2024-05-10 23:40:19,949 INFO [main.py:798]
{rank 0/128} MD step = 376700 step time: 00:00:00.293271 Performance: 23.354 ns/day 1.028 hours/ns 1.352 steps/s 2024-05-10 23:40:32,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376700 75340 89.605 -8253.1 9820.8 -18074 -18074 0.00036193 0.0003143 0.00041907 3.8392e+05 2024-05-10 23:41:01,929 INFO [main.py:798]
{rank 0/128} MD step = 376800 step time: 00:00:00.265568 Performance: 23.357 ns/day 1.028 hours/ns 1.352 steps/s 2024-05-10 23:41:17,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376800 75360 91.19 -8184.7 9994.5 -18179 -18179 0.00028573 0.00034288 0.00024763 3.84e+05 2024-05-10 23:41:46,331 INFO [main.py:798]
{rank 0/128} MD step = 376900 step time: 00:00:00.266848 Performance: 23.360 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 23:42:00,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376900 75380 88.882 -8351.1 9741.6 -18093 -18093 0.00028573 0.00011429 0.00041907 3.8411e+05 2024-05-10 23:42:29,172 INFO [main.py:798]
{rank 0/128} MD step = 377000 step time: 00:00:00.250856 Performance: 23.362 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 23:42:40,818 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 90.665 -8022.3 9937 -17959 -17959 0.00022858 0.00026668 0.00036193 3.8426e+05 2024-05-10 23:43:09,166 INFO [main.py:798]
{rank 0/128} MD step = 377100 step time: 00:00:00.271660 Performance: 23.365 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 23:43:37,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377100 75420 90.32 -8266.1 9899.2 -18165 -18165 0.00025716 0.00026668 0.00048574 3.8436e+05 2024-05-10 23:44:04,892 INFO [main.py:798]
{rank 0/128} MD step = 377200 step time: 00:00:00.256658 Performance: 23.367 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 23:44:14,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377200 75440 89.391 -8313 9797.3 -18110 -18110 0.00022858 0.00022858 0.00060956 3.8445e+05 2024-05-10 23:44:42,715 INFO [main.py:798]
{rank 0/128} MD step = 377300 step time: 00:00:00.268639 Performance: 23.370 ns/day 1.027 hours/ns 1.352 steps/s 2024-05-10 23:44:56,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377300 75460 89.377 -8344.7 9795.8 -18141 -18141 0.00024763 0.00041907 0.00045717 3.8459e+05 2024-05-10 23:45:24,745 INFO [main.py:798]
{rank 0/128} MD step = 377400 step time: 00:00:00.325430 Performance: 23.372 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 23:45:36,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 90.468 -8196.4 9915.5 -18112 -18112 0.00041907 0.0003143 0.00034288 3.847e+05 2024-05-10 23:46:06,851 INFO [main.py:798]
{rank 0/128} MD step = 377500 step time: 00:00:00.315631 Performance: 23.375 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 23:46:18,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 89.977 -8229.6 9861.6 -18091 -18091 0.00022858 0.00030478 0.00048574 3.8484e+05 2024-05-10 23:46:47,216 INFO [main.py:798]
{rank 0/128} MD step = 377600 step time: 00:00:00.317399 Performance: 23.378 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 23:47:04,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377600 75520 88.507 -8277.6 9700.5 -17978 -17978 0.00030478 0.00015239 0.00040002 3.8495e+05 2024-05-10 23:47:34,441 INFO [main.py:798]
{rank 0/128} MD step = 377700 step time: 00:00:00.279435 Performance: 23.380 ns/day 1.027 hours/ns 1.353 steps/s 2024-05-10 23:47:47,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377700 75540 89.094 -8334.9 9764.8 -18100 -18100 0.00029525 0.0003524 0.00038097 3.8506e+05 2024-05-10 23:48:15,987 INFO [main.py:798]
{rank 0/128} MD step = 377800 step time: 00:00:00.270145 Performance: 23.383 ns/day 1.026 hours/ns 1.353 steps/s 2024-05-10 23:48:31,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 89.303 -8213.7 9787.7 -18001 -18001 0.00054289 0.00032383 0.00051431 3.8517e+05 2024-05-10 23:49:04,964 INFO [main.py:798]
{rank 0/128} MD step = 377900 step time: 00:00:00.287843 Performance: 23.385 ns/day 1.026 hours/ns 1.353 steps/s 2024-05-10 23:49:16,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 89.464 -7973.3 9805.3 -17779 -17779 0.00018096 0.00040002 0.00038097 3.8533e+05 2024-05-10 23:49:44,959 INFO [main.py:798]
{rank 0/128} MD step = 378000 step time: 00:00:00.319471 Performance: 23.388 ns/day 1.026 hours/ns 1.353 steps/s 2024-05-10 23:50:08,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 89.999 -7919.8 9864 -17784 -17784 0.00017144 0.00027144 0.00034288 3.8541e+05 2024-05-10 23:50:36,860 INFO [main.py:798]
{rank 0/128} MD step = 378100 step time: 00:00:00.294790 Performance: 23.389 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 23:51:00,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378100 75620 90.627 -7817 9932.8 -17750 -17750 0.00034288 0.00041907 0.00045717 3.8551e+05 2024-05-10 23:51:28,664 INFO [main.py:798]
{rank 0/128} MD step = 378200 step time: 00:00:00.298705 Performance: 23.391 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 23:51:46,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 89.111 -7972.5 9766.7 -17739 -17739 0.00041907 0.00041907 0.00041907 3.8561e+05 2024-05-10 23:52:14,393 INFO [main.py:798]
{rank 0/128} MD step = 378300 step time: 00:00:00.283722 Performance: 23.394 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 23:52:22,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 89.246 -8022.5 9781.5 -17804 -17804 0.00028573 0.00036193 0.00038097 3.8577e+05 2024-05-10 23:52:54,881 INFO [main.py:798]
{rank 0/128} MD step = 378400 step time: 00:00:00.309171 Performance: 23.396 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 23:53:12,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378400 75680 90.104 -7860.7 9875.5 -17736 -17736 0.00025716 0.00051431 0.00027621 3.8579e+05 2024-05-10 23:53:40,512 INFO [main.py:798]
{rank 0/128} MD step = 378500 step time: 00:00:00.317554 Performance: 23.399 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 23:53:53,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 90.438 -8035 9912.1 -17947 -17947 0.00028573 0.00028573 0.00045717 3.859e+05 2024-05-10 23:54:23,614 INFO [main.py:798]
{rank 0/128} MD step = 378600 step time: 00:00:00.317815 Performance: 23.401 ns/day 1.026 hours/ns 1.354 steps/s 2024-05-10 23:54:38,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378600 75720 89.868 -7943.3 9849.6 -17793 -17793 0.00036193 0.00028573 0.00038097 3.86e+05 2024-05-10 23:55:06,336 INFO [main.py:798]
{rank 0/128} MD step = 378700 step time: 00:00:00.317425 Performance: 23.404 ns/day 1.025 hours/ns 1.354 steps/s 2024-05-10 23:55:21,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378700 75740 88.949 -8139.2 9748.9 -17888 -17888 0.00043812 0.00015239 0.00040955 3.8609e+05 2024-05-10 23:55:48,258 INFO [main.py:798]
{rank 0/128} MD step = 378800 step time: 00:00:00.292669 Performance: 23.407 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 23:56:01,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378800 75760 89.254 -8048.7 9782.4 -17831 -17831 0.0003143 0.00040002 0.00047622 3.8622e+05 2024-05-10 23:56:29,244 INFO [main.py:798]
{rank 0/128} MD step = 378900 step time: 00:00:00.274254 Performance: 23.409 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 23:56:45,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 90.065 -7972.4 9871.3 -17844 -17844 0.0001381 0.0003143 0.00030478 3.8634e+05 2024-05-10 23:57:12,352 INFO [main.py:798]
{rank 0/128} MD step = 379000 step time: 00:00:00.272231 Performance: 23.412 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 23:57:29,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 91.014 -7854.2 9975.3 -17830 -17830 0.00030478 0.00030478 0.00034288 3.8646e+05 2024-05-10 23:57:56,129 INFO [main.py:798]
{rank 0/128} MD step = 379100 step time: 00:00:00.278623 Performance: 23.414 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 23:58:11,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379100 75820 89.513 -7874.4 9810.7 -17685 -17685 0.00038097 0.00026668 0.00022858 3.8657e+05 2024-05-10 23:58:40,051 INFO [main.py:798]
{rank 0/128} MD step = 379200 step time: 00:00:00.309581 Performance: 23.417 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 23:59:04,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379200 75840 89.287 -7843.4 9785.9 -17629 -17629 0.00015239 0.00049527 0.0004286 3.8667e+05 2024-05-10 23:59:32,771 INFO [main.py:798]
{rank 0/128} MD step = 379300 step time: 00:00:00.284308 Performance: 23.419 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-10 23:59:47,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379300 75860 89.462 -7815.1 9805.2 -17620 -17620 0.00036193 0.00010477 0.0003524 3.8678e+05 2024-05-11 00:00:15,065 INFO [main.py:798]
{rank 0/128} MD step = 379400 step time: 00:00:00.286361 Performance: 23.421 ns/day 1.025 hours/ns 1.355 steps/s 2024-05-11 00:00:27,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379400 75880 89.814 -7790.3 9843.7 -17634 -17634 0.00022858 0.00046193 0.00038097 3.8686e+05 2024-05-11 00:00:56,148 INFO [main.py:798]
{rank 0/128} MD step = 379500 step time: 00:00:00.285206 Performance: 23.424 ns/day 1.025 hours/ns 1.356 steps/s 2024-05-11 00:01:09,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 90.373 -7696.7 9905 -17602 -17602 0.00028573 0.00038097 0.00030478 3.8698e+05 2024-05-11 00:01:38,762 INFO [main.py:798]
{rank 0/128} MD step = 379600 step time: 00:00:00.299898 Performance: 23.427 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-11 00:01:56,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379600 75920 89.766 -7926.4 9838.4 -17765 -17765 0.00019049 0.00040002 0.00030478 3.8705e+05 2024-05-11 00:02:24,345 INFO [main.py:798]
{rank 0/128} MD step = 379700 step time: 00:00:00.253752 Performance: 23.429 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-11 00:02:49,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379700 75940 89.424 -7764.5 9801 -17566 -17566 0.00028573 0.00043812 0.00043812 3.8721e+05 2024-05-11 00:03:17,948 INFO [main.py:798]
{rank 0/128} MD step = 379800 step time: 00:00:00.261345 Performance: 23.431 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-11 00:03:31,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379800 75960 90.058 -7899 9870.4 -17769 -17769 0.00030478 0.00026668 0.00045717 3.8731e+05 2024-05-11 00:03:58,972 INFO [main.py:798]
{rank 0/128} MD step = 379900 step time: 00:00:00.266111 Performance: 23.433 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-11 00:04:13,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379900 75980 89.448 -7787.6 9803.6 -17591 -17591 0.00014763 0.00053336 0.00038097 3.8743e+05 2024-05-11 00:04:41,758 INFO [main.py:798]
{rank 0/128} MD step = 380000 step time: 00:00:00.266204 Performance: 23.436 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-11 00:04:53,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 89.818 -7628.7 9844.1 -17473 -17473 0.00011429 0.00027621 0.00043812 3.8758e+05 2024-05-11 00:05:22,922 INFO [main.py:798]
{rank 0/128} MD step = 380100 step time: 00:00:00.262158 Performance: 23.439 ns/day 1.024 hours/ns 1.356 steps/s 2024-05-11 00:05:35,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380100 76020 90.286 -7506.5 9895.5 -17402 -17402 0.00015239 0.00051431 0.00025716 3.8768e+05 2024-05-11 00:06:05,407 INFO [main.py:798]
{rank 0/128} MD step = 380200 step time: 00:00:00.265992 Performance: 23.441 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-11 00:06:28,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 89.271 -7605.2 9784.2 -17389 -17389 0.00024763 0.00022858 0.0003524 3.8781e+05 2024-05-11 00:06:59,773 INFO [main.py:798]
{rank 0/128} MD step = 380300 step time: 00:00:00.308293 Performance: 23.443 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-11 00:07:12,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380300 76060 90.451 -7671.4 9913.5 -17585 -17585 0.00028573 1.9049e-05 0.00040002 3.8787e+05 2024-05-11 00:07:39,316 INFO [main.py:798]
{rank 0/128} MD step = 380400 step time: 00:00:00.270588 Performance: 23.446 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-11 00:07:50,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380400 76080 88.698 -7757 9721.4 -17478 -17478 0.00038097 0.00034288 0.00034288 3.8798e+05 2024-05-11 00:08:18,676 INFO [main.py:798]
{rank 0/128} MD step = 380500 step time: 00:00:00.286920 Performance: 23.449 ns/day 1.024 hours/ns 1.357 steps/s 2024-05-11 00:08:31,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 87.717 -7901.8 9613.9 -17516 -17516 0.00024763 0.00020954 0.00038097 3.8811e+05 2024-05-11 00:09:00,123 INFO [main.py:798]
{rank 0/128} MD step = 380600 step time: 00:00:00.311154 Performance: 23.451 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-11 00:09:14,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380600 76120 90.351 -7488.6 9902.6 -17391 -17391 0.00026668 0.00041907 0.00026668 3.8825e+05 2024-05-11 00:09:42,783 INFO [main.py:798]
{rank 0/128} MD step = 380700 step time: 00:00:00.279718 Performance: 23.454 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-11 00:09:57,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 91.019 -7606.6 9975.8 -17582 -17582 0.00026668 0.00037145 0.00017144 3.8835e+05 2024-05-11 00:10:25,492 INFO [main.py:798]
{rank 0/128} MD step = 380800 step time: 00:00:00.317123 Performance: 23.457 ns/day 1.023 hours/ns 1.357 steps/s 2024-05-11 00:10:37,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380800 76160 90.439 -7610.3 9912.2 -17522 -17522 0.00025716 0.00020954 0.00041907 3.8845e+05 2024-05-11 00:11:09,783 INFO [main.py:798]
{rank 0/128} MD step = 380900 step time: 00:00:00.315800 Performance: 23.459 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-11 00:11:22,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380900 76180 91.481 -7323.7 10026 -17350 -17350 0.0003143 0.00038097 0.00033335 3.8858e+05 2024-05-11 00:11:50,484 INFO [main.py:798]
{rank 0/128} MD step = 381000 step time: 00:00:00.282723 Performance: 23.462 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-11 00:12:05,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 90.861 -7404.1 9958.4 -17363 -17363 0.00030478 0.00015239 0.00041907 3.887e+05 2024-05-11 00:12:33,211 INFO [main.py:798]
{rank 0/128} MD step = 381100 step time: 00:00:00.279977 Performance: 23.464 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-11 00:13:02,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381100 76220 89.839 -7537.7 9846.5 -17384 -17384 0.00026668 0.00015239 0.00055241 3.8879e+05 2024-05-11 00:13:31,866 INFO [main.py:798]
{rank 0/128} MD step = 381200 step time: 00:00:00.287134 Performance: 23.466 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-11 00:13:43,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381200 76240 89.516 -7594.9 9811.1 -17406 -17406 0.00020954 0.00036193 0.00045717 3.8891e+05 2024-05-11 00:14:10,295 INFO [main.py:798]
{rank 0/128} MD step = 381300 step time: 00:00:00.307655 Performance: 23.469 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-11 00:14:28,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381300 76260 91.585 -7309.2 10038 -17347 -17347 0.00020954 0.00040002 0.00049527 3.8904e+05 2024-05-11 00:14:55,962 INFO [main.py:798]
{rank 0/128} MD step = 381400 step time: 00:00:00.276624 Performance: 23.471 ns/day 1.023 hours/ns 1.358 steps/s 2024-05-11 00:15:12,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381400 76280 90.343 -7521.2 9901.7 -17423 -17423 0.00022858 0.00029049 0.00038097 3.8917e+05 2024-05-11 00:15:41,284 INFO [main.py:798]
{rank 0/128} MD step = 381500 step time: 00:00:00.309974 Performance: 23.473 ns/day 1.022 hours/ns 1.358 steps/s 2024-05-11 00:15:55,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 91.496 -7317 10028 -17345 -17345 0.00011429 0.00019049 0.00055241 3.8926e+05 2024-05-11 00:16:24,199 INFO [main.py:798]
{rank 0/128} MD step = 381600 step time: 00:00:00.307955 Performance: 23.476 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-11 00:16:35,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 90.504 -7494.1 9919.3 -17413 -17413 0.00038097 0.00021906 0.00056194 3.894e+05 2024-05-11 00:17:03,388 INFO [main.py:798]
{rank 0/128} MD step = 381700 step time: 00:00:00.270119 Performance: 23.479 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-11 00:17:15,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381700 76340 89.212 -7690.2 9777.8 -17468 -17468 0.00026668 0.00038097 0.00036193 3.8952e+05 2024-05-11 00:17:43,663 INFO [main.py:798]
{rank 0/128} MD step = 381800 step time: 00:00:00.269861 Performance: 23.482 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-11 00:17:57,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381800 76360 89.114 -7714.8 9767 -17482 -17482 0.00036193 0.00041907 0.00047622 3.8963e+05 2024-05-11 00:18:26,259 INFO [main.py:798]
{rank 0/128} MD step = 381900 step time: 00:00:00.318432 Performance: 23.484 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-11 00:18:38,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 90.31 -7502.1 9898.1 -17400 -17400 0.00022858 0.00041907 0.00047622 3.8973e+05 2024-05-11 00:19:07,162 INFO [main.py:798]
{rank 0/128} MD step = 382000 step time: 00:00:00.298711 Performance: 23.487 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-11 00:19:19,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 89.839 -7450 9846.5 -17296 -17296 0.00015239 0.0003143 0.0003143 3.8984e+05 2024-05-11 00:19:48,568 INFO [main.py:798]
{rank 0/128} MD step = 382100 step time: 00:00:00.306946 Performance: 23.490 ns/day 1.022 hours/ns 1.359 steps/s 2024-05-11 00:19:57,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382100 76420 89.325 -7555.5 9790.1 -17346 -17346 0.00030478 0.00041907 0.00053336 3.8995e+05 2024-05-11 00:20:25,757 INFO [main.py:798]
{rank 0/128} MD step = 382200 step time: 00:00:00.297474 Performance: 23.493 ns/day 1.022 hours/ns 1.360 steps/s 2024-05-11 00:20:42,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382200 76440 89.815 -7494.5 9843.8 -17338 -17338 0.0002143 0.00045717 0.00053336 3.9003e+05 2024-05-11 00:21:09,283 INFO [main.py:798]
{rank 0/128} MD step = 382300 step time: 00:00:00.255035 Performance: 23.495 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-11 00:21:24,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 90.541 -7295.5 9923.4 -17219 -17219 0.00045717 0.00026668 0.00051431 3.9017e+05 2024-05-11 00:21:51,344 INFO [main.py:798]
{rank 0/128} MD step = 382400 step time: 00:00:00.292405 Performance: 23.498 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-11 00:22:03,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 89.673 -7393.5 9828.3 -17222 -17222 0.0004286 0.00026668 0.00041907 3.9028e+05 2024-05-11 00:22:31,016 INFO [main.py:798]
{rank 0/128} MD step = 382500 step time: 00:00:00.269749 Performance: 23.501 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-11 00:22:55,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 89.555 -7511 9815.3 -17326 -17326 0.00036193 0.00028573 0.00055241 3.9035e+05 2024-05-11 00:23:23,891 INFO [main.py:798]
{rank 0/128} MD step = 382600 step time: 00:00:00.327011 Performance: 23.502 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-11 00:23:37,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382600 76520 90.811 -7345.3 9953 -17298 -17298 0.00053336 0.00022858 0.00049527 3.9049e+05 2024-05-11 00:24:06,218 INFO [main.py:798]
{rank 0/128} MD step = 382700 step time: 00:00:00.294324 Performance: 23.505 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-11 00:24:21,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382700 76540 90.125 -7369 9877.8 -17247 -17247 0.00038097 0.00030478 0.00040002 3.9056e+05 2024-05-11 00:24:49,670 INFO [main.py:798]
{rank 0/128} MD step = 382800 step time: 00:00:00.320804 Performance: 23.507 ns/day 1.021 hours/ns 1.360 steps/s 2024-05-11 00:25:08,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382800 76560 89.461 -7407.4 9805.1 -17212 -17212 0.00012382 0.00034288 0.00034288 3.907e+05 2024-05-11 00:25:38,496 INFO [main.py:798]
{rank 0/128} MD step = 382900 step time: 00:00:00.325815 Performance: 23.509 ns/day 1.021 hours/ns 1.361 steps/s 2024-05-11 00:25:48,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382900 76580 90.844 -7138.9 9956.7 -17096 -17096 0.00030478 0.00038097 0.00034288 3.9083e+05 2024-05-11 00:26:18,012 INFO [main.py:798]
{rank 0/128} MD step = 383000 step time: 00:00:00.285808 Performance: 23.512 ns/day 1.021 hours/ns 1.361 steps/s 2024-05-11 00:26:33,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 89.82 -7406.6 9844.4 -17251 -17251 0.00030478 0.00020001 0.00036193 3.909e+05 2024-05-11 00:27:04,132 INFO [main.py:798]
{rank 0/128} MD step = 383100 step time: 00:00:00.326815 Performance: 23.515 ns/day 1.021 hours/ns 1.361 steps/s 2024-05-11 00:27:15,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383100 76620 89.936 -7393.4 9857.1 -17251 -17251 0.0004286 0.00023811 0.00049527 3.9104e+05 2024-05-11 00:27:44,365 INFO [main.py:798]
{rank 0/128} MD step = 383200 step time: 00:00:00.319334 Performance: 23.517 ns/day 1.021 hours/ns 1.361 steps/s 2024-05-11 00:27:58,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383200 76640 91.942 -7061.8 10077 -17139 -17139 0.00045717 0.00038097 0.00044764 3.9116e+05 2024-05-11 00:28:29,077 INFO [main.py:798]
{rank 0/128} MD step = 383300 step time: 00:00:00.307341 Performance: 23.520 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-11 00:28:41,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383300 76660 88.668 -7418 9718.1 -17136 -17136 0.00030478 0.00033335 0.00041907 3.9123e+05 2024-05-11 00:29:11,138 INFO [main.py:798]
{rank 0/128} MD step = 383400 step time: 00:00:00.286698 Performance: 23.522 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-11 00:29:23,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383400 76680 90.381 -7358.7 9905.9 -17265 -17265 0.00015239 0.00045717 0.00046669 3.9135e+05 2024-05-11 00:29:51,527 INFO [main.py:798]
{rank 0/128} MD step = 383500 step time: 00:00:00.307719 Performance: 23.525 ns/day 1.020 hours/ns 1.361 steps/s 2024-05-11 00:30:14,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 90.312 -7292.3 9898.3 -17191 -17191 0.00040002 0.00024287 0.00031907 3.9145e+05 2024-05-11 00:30:43,434 INFO [main.py:798]
{rank 0/128} MD step = 383600 step time: 00:00:00.265961 Performance: 23.527 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-11 00:31:08,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 89.09 -7460.5 9764.4 -17225 -17225 0.00026668 0.00024763 0.00029764 3.9152e+05 2024-05-11 00:31:37,295 INFO [main.py:798]
{rank 0/128} MD step = 383700 step time: 00:00:00.274378 Performance: 23.529 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-11 00:31:56,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383700 76740 90.444 -7264.9 9912.8 -17178 -17178 0.00030002 0.00030478 0.00049527 3.9163e+05 2024-05-11 00:32:24,709 INFO [main.py:798]
{rank 0/128} MD step = 383800 step time: 00:00:00.273694 Performance: 23.531 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-11 00:32:35,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383800 76760 90.604 -7346.1 9930.4 -17276 -17276 0.00027621 0.00014287 0.00043336 3.9174e+05 2024-05-11 00:33:04,078 INFO [main.py:798]
{rank 0/128} MD step = 383900 step time: 00:00:00.272461 Performance: 23.534 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-11 00:33:17,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 90.669 -7122.3 9937.5 -17060 -17060 0.00028573 0.00038097 0.00041907 3.9186e+05 2024-05-11 00:33:46,803 INFO [main.py:798]
{rank 0/128} MD step = 384000 step time: 00:00:00.304166 Performance: 23.536 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-11 00:34:04,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384000 76800 91.145 -7051.8 9989.7 -17041 -17041 0.00025716 0.00038097 0.00038097 3.9197e+05 2024-05-11 00:34:32,114 INFO [main.py:798]
{rank 0/128} MD step = 384100 step time: 00:00:00.284036 Performance: 23.539 ns/day 1.020 hours/ns 1.362 steps/s 2024-05-11 00:34:44,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384100 76820 88.289 -7356.3 9676.6 -17033 -17033 0.00030478 0.00032383 0.00033335 3.9208e+05 2024-05-11 00:35:13,885 INFO [main.py:798]
{rank 0/128} MD step = 384200 step time: 00:00:00.303300 Performance: 23.541 ns/day 1.019 hours/ns 1.362 steps/s 2024-05-11 00:35:27,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384200 76840 89.476 -7311 9806.7 -17118 -17118 0.00030478 0.00011429 0.0003524 3.9219e+05 2024-05-11 00:35:56,492 INFO [main.py:798]
{rank 0/128} MD step = 384300 step time: 00:00:00.299004 Performance: 23.544 ns/day 1.019 hours/ns 1.362 steps/s 2024-05-11 00:36:10,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384300 76860 91.217 -7048.3 9997.5 -17046 -17046 0.00015239 0.00034288 0.00026668 3.923e+05 2024-05-11 00:36:39,881 INFO [main.py:798]
{rank 0/128} MD step = 384400 step time: 00:00:00.300239 Performance: 23.546 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-11 00:36:52,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384400 76880 89.04 -7279.4 9758.9 -17038 -17038 0.00036193 0.00026668 0.0005286 3.9242e+05 2024-05-11 00:37:21,406 INFO [main.py:798]
{rank 0/128} MD step = 384500 step time: 00:00:00.267261 Performance: 23.549 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-11 00:37:48,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384500 76900 90.71 -7119.6 9941.9 -17062 -17062 0.00024763 0.00024763 0.00030478 3.9249e+05 2024-05-11 00:38:16,520 INFO [main.py:798]
{rank 0/128} MD step = 384600 step time: 00:00:00.256991 Performance: 23.550 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-11 00:38:27,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384600 76920 89.423 -7143.7 9800.8 -16945 -16945 0.00038097 0.00041907 0.00049527 3.9262e+05 2024-05-11 00:38:59,141 INFO [main.py:798]
{rank 0/128} MD step = 384700 step time: 00:00:02.385155 Performance: 23.553 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-11 00:39:11,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384700 76940 91.063 -7036.7 9980.7 -17017 -17017 0.00029525 0.00043812 0.00049527 3.927e+05 2024-05-11 00:39:45,250 INFO [main.py:798]
{rank 0/128} MD step = 384800 step time: 00:00:00.255199 Performance: 23.555 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-11 00:39:57,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384800 76960 89.131 -7315 9768.9 -17084 -17084 0.00022858 0.00032383 0.00040002 3.9279e+05 2024-05-11 00:40:26,918 INFO [main.py:798]
{rank 0/128} MD step = 384900 step time: 00:00:00.264631 Performance: 23.558 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-11 00:40:38,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384900 76980 90.13 -7035.7 9878.4 -16914 -16914 0.00041907 0.00021906 0.00028097 3.9288e+05 2024-05-11 00:41:11,567 INFO [main.py:798]
{rank 0/128} MD step = 385000 step time: 00:00:00.272828 Performance: 23.560 ns/day 1.019 hours/ns 1.363 steps/s 2024-05-11 00:41:25,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 88.939 -7092 9747.8 -16840 -16840 0.00057146 0.00036193 0.00038097 3.9298e+05 2024-05-11 00:41:52,304 INFO [main.py:798]
{rank 0/128} MD step = 385100 step time: 00:00:00.265680 Performance: 23.563 ns/day 1.019 hours/ns 1.364 steps/s 2024-05-11 00:42:07,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385100 77020 89.227 -7144 9779.4 -16923 -16923 0.00048574 0.00043812 0.00053336 3.931e+05 2024-05-11 00:42:34,708 INFO [main.py:798]
{rank 0/128} MD step = 385200 step time: 00:00:00.257087 Performance: 23.566 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-11 00:42:49,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385200 77040 91.372 -6925.2 10015 -16940 -16940 0.00051431 0.00029049 0.00040955 3.9319e+05 2024-05-11 00:43:18,121 INFO [main.py:798]
{rank 0/128} MD step = 385300 step time: 00:00:00.255274 Performance: 23.568 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-11 00:43:29,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385300 77060 88.38 -7223.2 9686.6 -16910 -16910 0.00026668 0.00022858 0.00055241 3.933e+05 2024-05-11 00:43:58,117 INFO [main.py:798]
{rank 0/128} MD step = 385400 step time: 00:00:00.249265 Performance: 23.571 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-11 00:44:11,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385400 77080 88.949 -7100 9748.9 -16849 -16849 0.0003524 0.00030478 0.00040002 3.934e+05 2024-05-11 00:44:40,173 INFO [main.py:798]
{rank 0/128} MD step = 385500 step time: 00:00:00.254420 Performance: 23.573 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-11 00:44:54,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 91.036 -6960.1 9977.7 -16938 -16938 0.00026668 0.00028573 0.00049527 3.9351e+05 2024-05-11 00:45:23,337 INFO [main.py:798]
{rank 0/128} MD step = 385600 step time: 00:00:00.264208 Performance: 23.576 ns/day 1.018 hours/ns 1.364 steps/s 2024-05-11 00:45:35,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 88.99 -7166.7 9753.5 -16920 -16920 0.00045717 0.00033335 0.00040002 3.936e+05 2024-05-11 00:46:04,002 INFO [main.py:798]
{rank 0/128} MD step = 385700 step time: 00:00:00.270830 Performance: 23.579 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-11 00:46:15,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 88.572 -7248.9 9707.6 -16957 -16957 0.0003905 0.00033335 0.00045717 3.9368e+05 2024-05-11 00:46:43,586 INFO [main.py:798]
{rank 0/128} MD step = 385800 step time: 00:00:00.267040 Performance: 23.582 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-11 00:46:54,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385800 77160 89.666 -6942.8 9827.5 -16770 -16770 0.00034288 0.00036193 0.00034288 3.9382e+05 2024-05-11 00:47:23,077 INFO [main.py:798]
{rank 0/128} MD step = 385900 step time: 00:00:00.262619 Performance: 23.584 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-11 00:47:45,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385900 77180 90.019 -7075.5 9866.2 -16942 -16942 0.00024763 0.00045717 0.00034288 3.9392e+05 2024-05-11 00:48:16,282 INFO [main.py:798]
{rank 0/128} MD step = 386000 step time: 00:00:00.257939 Performance: 23.586 ns/day 1.018 hours/ns 1.365 steps/s 2024-05-11 00:48:28,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386000 77200 91.364 -6863.4 10014 -16877 -16877 0.00028573 0.00029525 0.00043812 3.94e+05 2024-05-11 00:48:59,450 INFO [main.py:798]
{rank 0/128} MD step = 386100 step time: 00:00:00.260663 Performance: 23.589 ns/day 1.017 hours/ns 1.365 steps/s 2024-05-11 00:49:11,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386100 77220 90.758 -6874.2 9947.2 -16821 -16821 0.00030478 0.00030478 0.00038097 3.9411e+05 2024-05-11 00:49:42,565 INFO [main.py:798]
{rank 0/128} MD step = 386200 step time: 00:00:00.257490 Performance: 23.591 ns/day 1.017 hours/ns 1.365 steps/s 2024-05-11 00:49:56,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386200 77240 91.084 -6852.4 9982.9 -16835 -16835 0.00047622 0.00032383 0.00051431 3.9419e+05 2024-05-11 00:50:24,054 INFO [main.py:798]
{rank 0/128} MD step = 386300 step time: 00:00:00.251539 Performance: 23.594 ns/day 1.017 hours/ns 1.365 steps/s 2024-05-11 00:50:36,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386300 77260 90.964 -6780.8 9969.7 -16751 -16751 0.00026668 0.00038097 0.0003905 3.9434e+05 2024-05-11 00:51:07,790 INFO [main.py:798]
{rank 0/128} MD step = 386400 step time: 00:00:00.252906 Performance: 23.596 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-11 00:51:19,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 88.499 -7085.6 9699.6 -16785 -16785 0.00022858 0.00045717 0.00029525 3.9442e+05 2024-05-11 00:51:46,054 INFO [main.py:798]
{rank 0/128} MD step = 386500 step time: 00:00:00.252878 Performance: 23.599 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-11 00:51:58,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 90.622 -6906.2 9932.3 -16838 -16838 0.00034764 0.00033335 0.00028573 3.945e+05 2024-05-11 00:52:26,612 INFO [main.py:798]
{rank 0/128} MD step = 386600 step time: 00:00:00.253426 Performance: 23.602 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-11 00:52:38,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386600 77320 90.295 -6915.8 9896.4 -16812 -16812 0.00033335 0.0003905 0.00041907 3.9463e+05 2024-05-11 00:53:06,230 INFO [main.py:798]
{rank 0/128} MD step = 386700 step time: 00:00:00.249252 Performance: 23.605 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-11 00:53:27,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 89.917 -6854 9855.1 -16709 -16709 0.00053336 0.00040955 0.00024763 3.9473e+05 2024-05-11 00:53:55,794 INFO [main.py:798]
{rank 0/128} MD step = 386800 step time: 00:00:00.293167 Performance: 23.607 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-11 00:54:06,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386800 77360 91.339 -6743.7 10011 -16755 -16755 0.00053336 0.0002524 0.00045717 3.9485e+05 2024-05-11 00:54:33,984 INFO [main.py:798]
{rank 0/128} MD step = 386900 step time: 00:00:00.268678 Performance: 23.609 ns/day 1.017 hours/ns 1.366 steps/s 2024-05-11 00:54:44,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386900 77380 90.26 -6782.9 9892.6 -16676 -16676 0.00027621 0.00034288 0.00038097 3.9495e+05 2024-05-11 00:55:12,521 INFO [main.py:798]
{rank 0/128} MD step = 387000 step time: 00:00:00.295173 Performance: 23.612 ns/day 1.016 hours/ns 1.366 steps/s 2024-05-11 00:55:23,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 89.857 -6857.9 9848.4 -16706 -16706 0.00029525 0.00036193 0.00041907 3.9503e+05 2024-05-11 00:55:51,976 INFO [main.py:798]
{rank 0/128} MD step = 387100 step time: 00:00:00.254413 Performance: 23.615 ns/day 1.016 hours/ns 1.367 steps/s 2024-05-11 00:56:05,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387100 77420 89.948 -6768.5 9858.4 -16627 -16627 0.00028573 0.00015239 0.00045717 3.9514e+05 2024-05-11 00:56:33,479 INFO [main.py:798]
{rank 0/128} MD step = 387200 step time: 00:00:00.269432 Performance: 23.618 ns/day 1.016 hours/ns 1.367 steps/s 2024-05-11 00:56:53,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 89.397 -6993.4 9798 -16791 -16791 0.00049527 0.00040955 0.00051431 3.9523e+05 2024-05-11 00:57:19,820 INFO [main.py:798]
{rank 0/128} MD step = 387300 step time: 00:00:00.269322 Performance: 23.620 ns/day 1.016 hours/ns 1.367 steps/s 2024-05-11 00:57:34,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387300 77460 90.392 -6811.8 9907.1 -16719 -16719 0.0003524 0.00026668 0.00046669 3.9534e+05 2024-05-11 00:58:01,430 INFO [main.py:798]
{rank 0/128} MD step = 387400 step time: 00:00:00.298420 Performance: 23.623 ns/day 1.016 hours/ns 1.367 steps/s 2024-05-11 00:58:12,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 91.446 -6708 10023 -16731 -16731 0.00032383 0.00060956 0.00038097 3.9542e+05 2024-05-11 00:58:39,903 INFO [main.py:798]
{rank 0/128} MD step = 387500 step time: 00:00:00.275659 Performance: 23.626 ns/day 1.016 hours/ns 1.367 steps/s 2024-05-11 00:58:50,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 89.85 -6838.8 9847.7 -16686 -16686 0.00031907 0.00043812 0.00034288 3.9553e+05 2024-05-11 00:59:18,332 INFO [main.py:798]
{rank 0/128} MD step = 387600 step time: 00:00:00.273369 Performance: 23.628 ns/day 1.016 hours/ns 1.367 steps/s 2024-05-11 00:59:32,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387600 77520 89.803 -6959 9842.5 -16802 -16802 0.00015239 0.00037621 0.00050479 3.9561e+05 2024-05-11 00:59:59,302 INFO [main.py:798]
{rank 0/128} MD step = 387700 step time: 00:00:00.304678 Performance: 23.631 ns/day 1.016 hours/ns 1.368 steps/s 2024-05-11 01:00:10,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387700 77540 89.211 -6852.3 9777.7 -16630 -16630 0.00026668 0.00023811 0.00045717 3.9574e+05 2024-05-11 01:00:53,069 INFO [main.py:798]
{rank 0/128} MD step = 387800 step time: 00:00:00.253995 Performance: 23.633 ns/day 1.016 hours/ns 1.368 steps/s 2024-05-11 01:01:23,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387800 77560 88.172 -7086.4 9663.8 -16750 -16750 0.00024763 0.00028573 0.00038097 3.9585e+05 2024-05-11 01:01:49,988 INFO [main.py:798]
{rank 0/128} MD step = 387900 step time: 00:00:00.269985 Performance: 23.634 ns/day 1.015 hours/ns 1.368 steps/s 2024-05-11 01:02:03,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 90.659 -6886.7 9936.3 -16823 -16823 0.00038097 0.00017144 0.00041907 3.9595e+05 2024-05-11 01:02:30,391 INFO [main.py:798]
{rank 0/128} MD step = 388000 step time: 00:00:00.276493 Performance: 23.637 ns/day 1.015 hours/ns 1.368 steps/s 2024-05-11 01:02:41,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 91.126 -6640.1 9987.6 -16628 -16628 0.00015239 0.00048098 0.00036193 3.9606e+05 2024-05-11 01:03:08,624 INFO [main.py:798]
{rank 0/128} MD step = 388100 step time: 00:00:00.307642 Performance: 23.640 ns/day 1.015 hours/ns 1.368 steps/s 2024-05-11 01:03:23,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388100 77620 90.04 -6695 9868.5 -16563 -16563 0.00043812 0.00036193 0.00030478 3.9613e+05 2024-05-11 01:03:50,247 INFO [main.py:798]
{rank 0/128} MD step = 388200 step time: 00:00:00.278648 Performance: 23.642 ns/day 1.015 hours/ns 1.368 steps/s 2024-05-11 01:04:01,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388200 77640 91.042 -6562 9978.4 -16540 -16540 0.00038097 0.00028573 0.00045717 3.9624e+05 2024-05-11 01:04:28,984 INFO [main.py:798]
{rank 0/128} MD step = 388300 step time: 00:00:00.274261 Performance: 23.645 ns/day 1.015 hours/ns 1.368 steps/s 2024-05-11 01:04:44,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388300 77660 90.433 -6614.4 9911.5 -16526 -16526 0.00026668 0.00022858 0.00041907 3.9634e+05 2024-05-11 01:05:11,432 INFO [main.py:798]
{rank 0/128} MD step = 388400 step time: 00:00:00.273760 Performance: 23.648 ns/day 1.015 hours/ns 1.369 steps/s 2024-05-11 01:05:23,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388400 77680 90.134 -6691.3 9878.8 -16570 -16570 0.00041907 0.00038097 0.00038097 3.9644e+05 2024-05-11 01:05:51,265 INFO [main.py:798]
{rank 0/128} MD step = 388500 step time: 00:00:00.309580 Performance: 23.651 ns/day 1.015 hours/ns 1.369 steps/s 2024-05-11 01:06:09,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388500 77700 90.367 -6574.1 9904.4 -16478 -16478 0.00034288 0.00047622 0.00045717 3.9657e+05 2024-05-11 01:06:37,339 INFO [main.py:798]
{rank 0/128} MD step = 388600 step time: 00:00:00.307476 Performance: 23.653 ns/day 1.015 hours/ns 1.369 steps/s 2024-05-11 01:06:48,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388600 77720 89.733 -6648.4 9834.9 -16483 -16483 0.00038097 0.00036193 0.00041907 3.9665e+05 2024-05-11 01:07:17,153 INFO [main.py:798]
{rank 0/128} MD step = 388700 step time: 00:00:00.314298 Performance: 23.656 ns/day 1.015 hours/ns 1.369 steps/s 2024-05-11 01:07:28,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 90.691 -6580.8 9939.9 -16521 -16521 0.00040002 0.00053336 0.00037145 3.9673e+05 2024-05-11 01:07:59,910 INFO [main.py:798]
{rank 0/128} MD step = 388800 step time: 00:00:00.310177 Performance: 23.658 ns/day 1.014 hours/ns 1.369 steps/s 2024-05-11 01:08:11,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388800 77760 89.894 -6794.3 9852.5 -16647 -16647 0.00026668 0.00051431 0.00038097 3.9684e+05 2024-05-11 01:08:40,531 INFO [main.py:798]
{rank 0/128} MD step = 388900 step time: 00:00:00.299674 Performance: 23.661 ns/day 1.014 hours/ns 1.369 steps/s 2024-05-11 01:08:59,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388900 77780 90.428 -6695 9911 -16606 -16606 0.00041907 0.00053336 0.00032383 3.9693e+05 2024-05-11 01:09:28,498 INFO [main.py:798]
{rank 0/128} MD step = 389000 step time: 00:00:00.298963 Performance: 23.663 ns/day 1.014 hours/ns 1.369 steps/s 2024-05-11 01:09:40,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 89.943 -6688.8 9857.8 -16547 -16547 0.00015239 0.00037145 0.00064766 3.9706e+05 2024-05-11 01:10:09,378 INFO [main.py:798]
{rank 0/128} MD step = 389100 step time: 00:00:00.280046 Performance: 23.666 ns/day 1.014 hours/ns 1.370 steps/s 2024-05-11 01:10:23,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389100 77820 91.048 -6595.6 9978.9 -16574 -16574 0.00028573 0.00043336 0.00060956 3.9717e+05 2024-05-11 01:11:02,992 INFO [main.py:798]
{rank 0/128} MD step = 389200 step time: 00:00:00.300936 Performance: 23.667 ns/day 1.014 hours/ns 1.370 steps/s 2024-05-11 01:11:17,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 90.028 -6723.7 9867.2 -16591 -16591 0.00034288 0.00011429 0.00032383 3.9725e+05 2024-05-11 01:11:45,332 INFO [main.py:798]
{rank 0/128} MD step = 389300 step time: 00:00:00.256732 Performance: 23.670 ns/day 1.014 hours/ns 1.370 steps/s 2024-05-11 01:11:57,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389300 77860 91.005 -6586.7 9974.2 -16561 -16561 0.00011429 0.00041907 0.00030478 3.9733e+05 2024-05-11 01:12:25,761 INFO [main.py:798]
{rank 0/128} MD step = 389400 step time: 00:00:00.252142 Performance: 23.672 ns/day 1.014 hours/ns 1.370 steps/s 2024-05-11 01:12:36,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389400 77880 89.035 -6790.5 9758.4 -16549 -16549 0.00022858 0.00026668 0.0003143 3.9745e+05 2024-05-11 01:13:04,630 INFO [main.py:798]
{rank 0/128} MD step = 389500 step time: 00:00:00.253107 Performance: 23.675 ns/day 1.014 hours/ns 1.370 steps/s 2024-05-11 01:13:13,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 90.117 -6720.5 9876.9 -16597 -16597 0.00051431 0.00045717 0.00022858 3.9754e+05 2024-05-11 01:13:45,460 INFO [main.py:798]
{rank 0/128} MD step = 389600 step time: 00:00:00.249208 Performance: 23.678 ns/day 1.014 hours/ns 1.370 steps/s 2024-05-11 01:13:57,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389600 77920 88.95 -6826.4 9749.1 -16575 -16575 0.00020954 0.00033335 0.00030478 3.9763e+05 2024-05-11 01:14:24,353 INFO [main.py:798]
{rank 0/128} MD step = 389700 step time: 00:00:00.251252 Performance: 23.681 ns/day 1.013 hours/ns 1.370 steps/s 2024-05-11 01:14:41,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389700 77940 90.241 -6643.6 9890.6 -16534 -16534 0.00041907 0.00033335 0.00034288 3.9772e+05 2024-05-11 01:15:08,823 INFO [main.py:798]
{rank 0/128} MD step = 389800 step time: 00:00:00.249832 Performance: 23.683 ns/day 1.013 hours/ns 1.371 steps/s 2024-05-11 01:15:21,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389800 77960 90.455 -6531.2 9914 -16445 -16445 0.00028573 0.00020954 0.00045717 3.9782e+05 2024-05-11 01:15:49,982 INFO [main.py:798]
{rank 0/128} MD step = 389900 step time: 00:00:00.250429 Performance: 23.686 ns/day 1.013 hours/ns 1.371 steps/s 2024-05-11 01:16:01,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389900 77980 90.16 -6582.9 9881.7 -16465 -16465 0.00026668 0.00030478 0.00049527 3.9795e+05 2024-05-11 01:16:29,032 INFO [main.py:798]
{rank 0/128} MD step = 390000 step time: 00:00:00.252879 Performance: 23.689 ns/day 1.013 hours/ns 1.371 steps/s 2024-05-11 01:16:54,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390000 78000 89.879 -6507.5 9850.8 -16358 -16358 0.00022858 0.00043812 0.00036193 3.9802e+05 2024-05-11 01:17:21,699 INFO [main.py:798]
{rank 0/128} MD step = 390100 step time: 00:00:00.268620 Performance: 23.690 ns/day 1.013 hours/ns 1.371 steps/s 2024-05-11 01:17:32,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 88.91 -6771.6 9744.6 -16516 -16516 0.00022858 0.00043812 0.00047622 3.9808e+05 2024-05-11 01:18:00,257 INFO [main.py:798]
{rank 0/128} MD step = 390200 step time: 00:00:00.267105 Performance: 23.693 ns/day 1.013 hours/ns 1.371 steps/s 2024-05-11 01:18:12,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 90.308 -6615.9 9897.9 -16514 -16514 0.00032383 0.00041907 0.00041907 3.9815e+05 2024-05-11 01:18:39,639 INFO [main.py:798]
{rank 0/128} MD step = 390300 step time: 00:00:00.267791 Performance: 23.696 ns/day 1.013 hours/ns 1.371 steps/s 2024-05-11 01:18:50,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 90.172 -6631.3 9882.9 -16514 -16514 0.00028573 0.00028573 0.00034288 3.9826e+05 2024-05-11 01:19:18,247 INFO [main.py:798]
{rank 0/128} MD step = 390400 step time: 00:00:00.306762 Performance: 23.699 ns/day 1.013 hours/ns 1.371 steps/s 2024-05-11 01:19:29,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390400 78080 90.765 -6410.1 9947.9 -16358 -16358 0.00026668 0.00022858 0.00045717 3.9836e+05 2024-05-11 01:19:59,360 INFO [main.py:798]
{rank 0/128} MD step = 390500 step time: 00:00:00.303159 Performance: 23.702 ns/day 1.013 hours/ns 1.372 steps/s 2024-05-11 01:20:12,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 90.207 -6523.3 9886.8 -16410 -16410 0.00026668 0.00049527 0.00051431 3.9844e+05 2024-05-11 01:20:42,459 INFO [main.py:798]
{rank 0/128} MD step = 390600 step time: 00:00:00.292691 Performance: 23.704 ns/day 1.012 hours/ns 1.372 steps/s 2024-05-11 01:20:57,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390600 78120 90.704 -6540.8 9941.2 -16482 -16482 0.00024763 0.00036193 0.00038097 3.9858e+05 2024-05-11 01:21:25,457 INFO [main.py:798]
{rank 0/128} MD step = 390700 step time: 00:00:00.268848 Performance: 23.706 ns/day 1.012 hours/ns 1.372 steps/s 2024-05-11 01:21:37,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 89.585 -6534.6 9818.6 -16353 -16353 0.00036193 0.00032383 0.00053813 3.9867e+05 2024-05-11 01:22:04,912 INFO [main.py:798]
{rank 0/128} MD step = 390800 step time: 00:00:00.267517 Performance: 23.709 ns/day 1.012 hours/ns 1.372 steps/s 2024-05-11 01:22:16,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390800 78160 90.395 -6418.3 9907.4 -16326 -16326 0.00036193 0.00029525 0.00043812 3.9876e+05 2024-05-11 01:22:43,918 INFO [main.py:798]
{rank 0/128} MD step = 390900 step time: 00:00:00.279582 Performance: 23.712 ns/day 1.012 hours/ns 1.372 steps/s 2024-05-11 01:22:58,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390900 78180 90.41 -6353.9 9909.1 -16263 -16263 0.00022858 0.00026668 0.00049527 3.9886e+05 2024-05-11 01:23:26,193 INFO [main.py:798]
{rank 0/128} MD step = 391000 step time: 00:00:00.269374 Performance: 23.715 ns/day 1.012 hours/ns 1.372 steps/s 2024-05-11 01:23:39,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 88.385 -6740.4 9687.1 -16427 -16427 0.00029525 0.00032383 0.00045717 3.9891e+05 2024-05-11 01:24:05,160 INFO [main.py:798]
{rank 0/128} MD step = 391100 step time: 00:00:00.266838 Performance: 23.717 ns/day 1.012 hours/ns 1.373 steps/s 2024-05-11 01:24:18,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391100 78220 90.023 -6648 9866.7 -16515 -16515 0.00022858 0.00041907 0.00030478 3.99e+05 2024-05-11 01:24:46,441 INFO [main.py:798]
{rank 0/128} MD step = 391200 step time: 00:00:00.271928 Performance: 23.720 ns/day 1.012 hours/ns 1.373 steps/s 2024-05-11 01:24:57,641 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391200 78240 90.955 -6370.5 9968.8 -16339 -16339 0.00027621 0.00049527 0.00030478 3.991e+05 2024-05-11 01:25:25,400 INFO [main.py:798]
{rank 0/128} MD step = 391300 step time: 00:00:00.270395 Performance: 23.723 ns/day 1.012 hours/ns 1.373 steps/s 2024-05-11 01:25:39,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391300 78260 90.708 -6438.4 9941.7 -16380 -16380 7.6195e-05 0.00030478 0.00041907 3.9921e+05 2024-05-11 01:26:08,675 INFO [main.py:798]
{rank 0/128} MD step = 391400 step time: 00:00:00.283211 Performance: 23.725 ns/day 1.012 hours/ns 1.373 steps/s 2024-05-11 01:26:20,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 90.828 -6487 9954.8 -16442 -16442 0.00026668 0.00047622 0.00053336 3.9931e+05 2024-05-11 01:26:47,281 INFO [main.py:798]
{rank 0/128} MD step = 391500 step time: 00:00:00.269743 Performance: 23.728 ns/day 1.011 hours/ns 1.373 steps/s 2024-05-11 01:26:58,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391500 78300 90.375 -6551 9905.2 -16456 -16456 0.00021906 0.00054289 0.00034288 3.9943e+05 2024-05-11 01:27:25,831 INFO [main.py:798]
{rank 0/128} MD step = 391600 step time: 00:00:00.283365 Performance: 23.731 ns/day 1.011 hours/ns 1.373 steps/s 2024-05-11 01:27:36,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391600 78320 89.936 -6634.9 9857.1 -16492 -16492 0.00026668 0.00043812 0.00045717 3.9951e+05 2024-05-11 01:28:04,077 INFO [main.py:798]
{rank 0/128} MD step = 391700 step time: 00:00:00.309754 Performance: 23.734 ns/day 1.011 hours/ns 1.373 steps/s 2024-05-11 01:28:14,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391700 78340 92.364 -6281.4 10123 -16405 -16405 0.00015239 0.00030478 0.00045717 3.9963e+05 2024-05-11 01:28:43,503 INFO [main.py:798]
{rank 0/128} MD step = 391800 step time: 00:00:00.313219 Performance: 23.737 ns/day 1.011 hours/ns 1.374 steps/s 2024-05-11 01:28:54,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391800 78360 90.94 -6514.3 9967.1 -16481 -16481 0.00030478 0.00040002 0.00053336 3.9969e+05 2024-05-11 01:29:21,983 INFO [main.py:798]
{rank 0/128} MD step = 391900 step time: 00:00:00.304836 Performance: 23.740 ns/day 1.011 hours/ns 1.374 steps/s 2024-05-11 01:29:32,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391900 78380 89.008 -6583.2 9755.4 -16339 -16339 0.00020954 0.00026668 0.00057146 3.9978e+05 2024-05-11 01:29:59,604 INFO [main.py:798]
{rank 0/128} MD step = 392000 step time: 00:00:00.261324 Performance: 23.742 ns/day 1.011 hours/ns 1.374 steps/s 2024-05-11 01:30:12,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392000 78400 90.89 -6434 9961.7 -16396 -16396 0.00032383 0.00032383 0.00041907 3.9988e+05 2024-05-11 01:30:41,646 INFO [main.py:798]
{rank 0/128} MD step = 392100 step time: 00:00:00.258856 Performance: 23.745 ns/day 1.011 hours/ns 1.374 steps/s 2024-05-11 01:30:54,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392100 78420 90.529 -6486.5 9922 -16409 -16409 0.00017144 0.00036193 0.00055241 3.9998e+05 2024-05-11 01:31:24,718 INFO [main.py:798]
{rank 0/128} MD step = 392200 step time: 00:00:00.255842 Performance: 23.748 ns/day 1.011 hours/ns 1.374 steps/s 2024-05-11 01:31:34,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392200 78440 89.839 -6450.5 9846.5 -16297 -16297 0.00040002 0.00030478 0.00043812 4.0012e+05 2024-05-11 01:32:02,908 INFO [main.py:798]
{rank 0/128} MD step = 392300 step time: 00:00:00.262835 Performance: 23.750 ns/day 1.011 hours/ns 1.374 steps/s 2024-05-11 01:32:14,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392300 78460 90.684 -6402.8 9939.1 -16342 -16342 0.00030478 0.00047622 0.00034764 4.0019e+05 2024-05-11 01:32:42,852 INFO [main.py:798]
{rank 0/128} MD step = 392400 step time: 00:00:00.261430 Performance: 23.753 ns/day 1.010 hours/ns 1.375 steps/s 2024-05-11 01:32:54,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392400 78480 89.507 -6583.1 9810.1 -16393 -16393 0.00028573 0.00038097 0.00054289 4.0029e+05 2024-05-11 01:33:22,337 INFO [main.py:798]
{rank 0/128} MD step = 392500 step time: 00:00:00.255291 Performance: 23.756 ns/day 1.010 hours/ns 1.375 steps/s 2024-05-11 01:33:50,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 91.042 -6282.2 9978.3 -16261 -16261 0.00024763 0.00049527 0.00030478 4.0039e+05 2024-05-11 01:34:16,961 INFO [main.py:798]
{rank 0/128} MD step = 392600 step time: 00:00:00.303119 Performance: 23.757 ns/day 1.010 hours/ns 1.375 steps/s 2024-05-11 01:34:29,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 88.917 -6549.1 9745.4 -16295 -16295 9.5243e-05 0.00033335 0.00057146 4.0048e+05 2024-05-11 01:34:56,915 INFO [main.py:798]
{rank 0/128} MD step = 392700 step time: 00:00:00.295617 Performance: 23.760 ns/day 1.010 hours/ns 1.375 steps/s 2024-05-11 01:35:06,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392700 78540 89.088 -6540.5 9764.2 -16305 -16305 0.00011429 0.00036193 0.00019049 4.0056e+05 2024-05-11 01:35:35,195 INFO [main.py:798]
{rank 0/128} MD step = 392800 step time: 00:00:00.302569 Performance: 23.763 ns/day 1.010 hours/ns 1.375 steps/s 2024-05-11 01:35:45,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392800 78560 90.093 -6529.9 9874.3 -16404 -16404 0.00030478 0.00022858 0.00041907 4.0066e+05 2024-05-11 01:36:13,322 INFO [main.py:798]
{rank 0/128} MD step = 392900 step time: 00:00:00.301396 Performance: 23.766 ns/day 1.010 hours/ns 1.375 steps/s 2024-05-11 01:36:25,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392900 78580 89.732 -6468.8 9834.7 -16303 -16303 0.00022858 0.00015239 0.00030478 4.0076e+05 2024-05-11 01:36:52,581 INFO [main.py:798]
{rank 0/128} MD step = 393000 step time: 00:00:00.301678 Performance: 23.769 ns/day 1.010 hours/ns 1.376 steps/s 2024-05-11 01:37:05,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 90.926 -6262.7 9965.6 -16228 -16228 0.00048098 0.00041907 0.00053336 4.0087e+05 2024-05-11 01:37:32,460 INFO [main.py:798]
{rank 0/128} MD step = 393100 step time: 00:00:00.278129 Performance: 23.771 ns/day 1.010 hours/ns 1.376 steps/s 2024-05-11 01:37:42,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393100 78620 90.018 -6388.6 9866.1 -16255 -16255 0.00036193 0.00024287 0.00040955 4.0096e+05 2024-05-11 01:38:10,174 INFO [main.py:798]
{rank 0/128} MD step = 393200 step time: 00:00:00.278507 Performance: 23.774 ns/day 1.009 hours/ns 1.376 steps/s 2024-05-11 01:38:21,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393200 78640 91.075 -6201.7 9981.9 -16184 -16184 0.00028573 0.00047622 0.00038097 4.0106e+05 2024-05-11 01:38:48,781 INFO [main.py:798]
{rank 0/128} MD step = 393300 step time: 00:00:00.293657 Performance: 23.777 ns/day 1.009 hours/ns 1.376 steps/s 2024-05-11 01:39:07,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393300 78660 89.074 -6480.7 9762.6 -16243 -16243 0.00041907 0.00036193 0.00048574 4.0114e+05 2024-05-11 01:39:35,239 INFO [main.py:798]
{rank 0/128} MD step = 393400 step time: 00:00:00.279650 Performance: 23.779 ns/day 1.009 hours/ns 1.376 steps/s 2024-05-11 01:39:47,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393400 78680 90.387 -6422 9906.6 -16329 -16329 0.00030478 0.00019049 0.00038097 4.0124e+05 2024-05-11 01:40:17,298 INFO [main.py:798]
{rank 0/128} MD step = 393500 step time: 00:00:00.295998 Performance: 23.782 ns/day 1.009 hours/ns 1.376 steps/s 2024-05-11 01:40:29,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393500 78700 89.677 -6496.5 9828.7 -16325 -16325 0.00028573 0.00026668 0.00040955 4.0133e+05 2024-05-11 01:41:02,619 INFO [main.py:798]
{rank 0/128} MD step = 393600 step time: 00:00:00.312989 Performance: 23.784 ns/day 1.009 hours/ns 1.376 steps/s 2024-05-11 01:41:16,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 90.582 -6312.8 9927.9 -16241 -16241 0.00041907 0.00046669 0.00049527 4.0147e+05 2024-05-11 01:41:46,904 INFO [main.py:798]
{rank 0/128} MD step = 393700 step time: 00:00:00.300608 Performance: 23.786 ns/day 1.009 hours/ns 1.377 steps/s 2024-05-11 01:41:58,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393700 78740 89.19 -6435.6 9775.3 -16211 -16211 0.00045717 0.00038097 0.00036193 4.0154e+05 2024-05-11 01:42:25,709 INFO [main.py:798]
{rank 0/128} MD step = 393800 step time: 00:00:00.303865 Performance: 23.789 ns/day 1.009 hours/ns 1.377 steps/s 2024-05-11 01:42:41,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393800 78760 91.516 -6110.3 10030 -16141 -16141 2.8573e-05 0.00015239 0.00038097 4.0162e+05 2024-05-11 01:43:07,628 INFO [main.py:798]
{rank 0/128} MD step = 393900 step time: 00:00:00.298574 Performance: 23.792 ns/day 1.009 hours/ns 1.377 steps/s 2024-05-11 01:43:19,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 89.52 -6350.6 9811.5 -16162 -16162 0.00032383 0.00034288 0.00036193 4.0172e+05 2024-05-11 01:43:46,160 INFO [main.py:798]
{rank 0/128} MD step = 394000 step time: 00:00:00.262227 Performance: 23.795 ns/day 1.009 hours/ns 1.377 steps/s 2024-05-11 01:43:58,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 89.108 -6464.6 9766.4 -16231 -16231 0.00026668 0.00034288 0.00020954 4.0182e+05 2024-05-11 01:44:25,170 INFO [main.py:798]
{rank 0/128} MD step = 394100 step time: 00:00:00.274767 Performance: 23.797 ns/day 1.009 hours/ns 1.377 steps/s 2024-05-11 01:44:37,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394100 78820 91.013 -6266.6 9975.2 -16242 -16242 0.0004286 0.00028573 0.00045717 4.0188e+05 2024-05-11 01:45:04,433 INFO [main.py:798]
{rank 0/128} MD step = 394200 step time: 00:00:00.296739 Performance: 23.800 ns/day 1.008 hours/ns 1.377 steps/s 2024-05-11 01:45:12,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394200 78840 90.522 -6156.1 9921.3 -16077 -16077 0.00021906 0.0001762 0.00045717 4.0198e+05 2024-05-11 01:45:42,421 INFO [main.py:798]
{rank 0/128} MD step = 394300 step time: 00:00:00.261476 Performance: 23.803 ns/day 1.008 hours/ns 1.377 steps/s 2024-05-11 01:45:53,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394300 78860 89.358 -6304.1 9793.8 -16098 -16098 0.00038097 0.00049527 0.00028573 4.0207e+05 2024-05-11 01:46:21,664 INFO [main.py:798]
{rank 0/128} MD step = 394400 step time: 00:00:00.264281 Performance: 23.806 ns/day 1.008 hours/ns 1.378 steps/s 2024-05-11 01:46:32,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 90.361 -6189 9903.6 -16093 -16093 0.00027144 0.00032383 0.00053336 4.0215e+05 2024-05-11 01:46:58,692 INFO [main.py:798]
{rank 0/128} MD step = 394500 step time: 00:00:00.282853 Performance: 23.809 ns/day 1.008 hours/ns 1.378 steps/s 2024-05-11 01:47:09,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394500 78900 90.516 -6285.6 9920.6 -16206 -16206 0.00024763 0.00026668 0.00030478 4.0225e+05 2024-05-11 01:47:36,282 INFO [main.py:798]
{rank 0/128} MD step = 394600 step time: 00:00:00.262227 Performance: 23.812 ns/day 1.008 hours/ns 1.378 steps/s 2024-05-11 01:47:49,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394600 78920 89.742 -6255 9835.9 -16091 -16091 0.00029525 0.00032383 0.0003524 4.0235e+05 2024-05-11 01:48:16,760 INFO [main.py:798]
{rank 0/128} MD step = 394700 step time: 00:00:00.251778 Performance: 23.814 ns/day 1.008 hours/ns 1.378 steps/s 2024-05-11 01:48:37,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 89.37 -6436.9 9795.1 -16232 -16232 0.00036193 0.00036193 0.00038097 4.0243e+05 2024-05-11 01:49:04,315 INFO [main.py:798]
{rank 0/128} MD step = 394800 step time: 00:00:00.265817 Performance: 23.817 ns/day 1.008 hours/ns 1.378 steps/s 2024-05-11 01:49:14,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394800 78960 89.005 -6531.6 9755.1 -16287 -16287 0.00041907 0.00026668 0.00043812 4.0249e+05 2024-05-11 01:49:45,913 INFO [main.py:798]
{rank 0/128} MD step = 394900 step time: 00:00:00.285635 Performance: 23.819 ns/day 1.008 hours/ns 1.378 steps/s 2024-05-11 01:50:03,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394900 78980 88.906 -6609.6 9744.2 -16354 -16354 0.00019049 0.00032383 0.00038097 4.026e+05 2024-05-11 01:50:31,143 INFO [main.py:798]
{rank 0/128} MD step = 395000 step time: 00:00:00.297468 Performance: 23.821 ns/day 1.007 hours/ns 1.379 steps/s 2024-05-11 01:50:43,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395000 79000 89.931 -6435.4 9856.6 -16292 -16292 0.00032383 0.00030478 0.00041907 4.0269e+05 2024-05-11 01:51:17,006 INFO [main.py:798]
{rank 0/128} MD step = 395100 step time: 00:00:00.302928 Performance: 23.824 ns/day 1.007 hours/ns 1.379 steps/s 2024-05-11 01:51:26,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395100 79020 89.163 -6483.9 9772.3 -16256 -16256 0.00038097 0.00011429 0.00040002 4.0278e+05 2024-05-11 01:51:58,557 INFO [main.py:798]
{rank 0/128} MD step = 395200 step time: 00:00:00.325393 Performance: 23.826 ns/day 1.007 hours/ns 1.379 steps/s 2024-05-11 01:52:08,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395200 79040 89.95 -6457.3 9858.6 -16316 -16316 0.00045717 0.00032383 0.00038097 4.0287e+05 2024-05-11 01:52:35,766 INFO [main.py:798]
{rank 0/128} MD step = 395300 step time: 00:00:00.275757 Performance: 23.829 ns/day 1.007 hours/ns 1.379 steps/s 2024-05-11 01:52:45,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395300 79060 88.82 -6563 9734.8 -16298 -16298 0.00022858 0.00030478 0.00032383 4.0298e+05 2024-05-11 01:53:13,070 INFO [main.py:798]
{rank 0/128} MD step = 395400 step time: 00:00:00.280863 Performance: 23.832 ns/day 1.007 hours/ns 1.379 steps/s 2024-05-11 01:53:22,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395400 79080 89.306 -6379 9788.1 -16167 -16167 0.00026668 0.00020954 0.00026668 4.0306e+05 2024-05-11 01:53:50,325 INFO [main.py:798]
{rank 0/128} MD step = 395500 step time: 00:00:00.269114 Performance: 23.835 ns/day 1.007 hours/ns 1.379 steps/s 2024-05-11 01:54:02,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395500 79100 90.211 -6265.7 9887.2 -16153 -16153 0.00024763 0.00034288 0.00049527 4.0314e+05 2024-05-11 01:54:29,125 INFO [main.py:798]
{rank 0/128} MD step = 395600 step time: 00:00:00.267918 Performance: 23.838 ns/day 1.007 hours/ns 1.379 steps/s 2024-05-11 01:54:42,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395600 79120 90.786 -6018.2 9950.2 -15968 -15968 0.00028573 0.00032383 0.00045717 4.0326e+05 2024-05-11 01:55:09,746 INFO [main.py:798]
{rank 0/128} MD step = 395700 step time: 00:00:00.272821 Performance: 23.840 ns/day 1.007 hours/ns 1.380 steps/s 2024-05-11 01:55:21,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395700 79140 89.769 -6371.2 9838.8 -16210 -16210 0.00045717 0.00030478 0.0004286 4.0334e+05 2024-05-11 01:55:48,396 INFO [main.py:798]
{rank 0/128} MD step = 395800 step time: 00:00:00.268198 Performance: 23.843 ns/day 1.007 hours/ns 1.380 steps/s 2024-05-11 01:56:19,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395800 79160 90.855 -6230.8 9957.8 -16189 -16189 0.00033335 0.00047622 0.00040002 4.0346e+05 2024-05-11 01:56:48,196 INFO [main.py:798]
{rank 0/128} MD step = 395900 step time: 00:00:00.253085 Performance: 23.844 ns/day 1.007 hours/ns 1.380 steps/s 2024-05-11 01:56:59,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395900 79180 89.609 -6362.4 9821.3 -16184 -16184 0.00032383 0.00025716 0.00053336 4.0355e+05 2024-05-11 01:57:28,887 INFO [main.py:798]
{rank 0/128} MD step = 396000 step time: 00:00:00.255257 Performance: 23.847 ns/day 1.006 hours/ns 1.380 steps/s 2024-05-11 01:57:40,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 90.78 -6347.5 9949.6 -16297 -16297 0.00034288 0.00020954 0.00034288 4.036e+05 2024-05-11 01:58:08,112 INFO [main.py:798]
{rank 0/128} MD step = 396100 step time: 00:00:00.253979 Performance: 23.850 ns/day 1.006 hours/ns 1.380 steps/s 2024-05-11 01:58:19,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396100 79220 88.367 -6521.9 9685.1 -16207 -16207 4.7622e-05 0.00032383 0.00030478 4.0372e+05 2024-05-11 01:58:50,430 INFO [main.py:798]
{rank 0/128} MD step = 396200 step time: 00:00:00.256230 Performance: 23.852 ns/day 1.006 hours/ns 1.380 steps/s 2024-05-11 01:59:02,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 90.153 -6305.6 9880.9 -16187 -16187 0.00028097 0.0003905 0.00041907 4.038e+05 2024-05-11 01:59:30,762 INFO [main.py:798]
{rank 0/128} MD step = 396300 step time: 00:00:00.258392 Performance: 23.855 ns/day 1.006 hours/ns 1.380 steps/s 2024-05-11 01:59:42,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 89.896 -6377.4 9852.7 -16230 -16230 0.00025716 0.00025716 0.00047622 4.0388e+05 2024-05-11 02:00:09,680 INFO [main.py:798]
{rank 0/128} MD step = 396400 step time: 00:00:00.257904 Performance: 23.858 ns/day 1.006 hours/ns 1.381 steps/s 2024-05-11 02:00:17,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396400 79280 90.034 -6298.7 9867.8 -16167 -16167 0.00041907 0.00022858 0.00038097 4.0398e+05 2024-05-11 02:00:48,084 INFO [main.py:798]
{rank 0/128} MD step = 396500 step time: 00:00:00.266924 Performance: 23.860 ns/day 1.006 hours/ns 1.381 steps/s 2024-05-11 02:01:04,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 90.83 -6201.3 9955.1 -16156 -16156 9.5243e-05 0.00015239 0.00047622 4.0403e+05 2024-05-11 02:01:35,072 INFO [main.py:798]
{rank 0/128} MD step = 396600 step time: 00:00:00.282660 Performance: 23.863 ns/day 1.006 hours/ns 1.381 steps/s 2024-05-11 02:01:47,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396600 79320 89.579 -6145.4 9818 -15963 -15963 0.00032383 0.00038097 0.00051431 4.0416e+05 2024-05-11 02:02:17,159 INFO [main.py:798]
{rank 0/128} MD step = 396700 step time: 00:00:00.306379 Performance: 23.865 ns/day 1.006 hours/ns 1.381 steps/s 2024-05-11 02:02:26,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 90.639 -6191.3 9934.2 -16125 -16125 0.00019049 0.00053336 0.00047622 4.0424e+05 2024-05-11 02:02:56,061 INFO [main.py:798]
{rank 0/128} MD step = 396800 step time: 00:00:00.277122 Performance: 23.868 ns/day 1.006 hours/ns 1.381 steps/s 2024-05-11 02:03:15,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396800 79360 90.459 -6112.2 9914.4 -16027 -16027 0.00019049 0.00028573 0.0004286 4.0438e+05 2024-05-11 02:03:43,473 INFO [main.py:798]
{rank 0/128} MD step = 396900 step time: 00:00:00.260482 Performance: 23.870 ns/day 1.005 hours/ns 1.381 steps/s 2024-05-11 02:04:25,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396900 79380 91.137 -6128.5 9988.7 -16117 -16117 0.00020954 0.00022858 0.00034288 4.044e+05 2024-05-11 02:04:52,487 INFO [main.py:798]
{rank 0/128} MD step = 397000 step time: 00:00:00.266806 Performance: 23.870 ns/day 1.005 hours/ns 1.381 steps/s 2024-05-11 02:05:04,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 90.056 -6242.2 9870.2 -16112 -16112 0.00019525 0.00030478 0.0003905 4.0451e+05 2024-05-11 02:05:36,162 INFO [main.py:798]
{rank 0/128} MD step = 397100 step time: 00:00:00.292961 Performance: 23.873 ns/day 1.005 hours/ns 1.382 steps/s 2024-05-11 02:05:47,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397100 79420 90.854 -6282.1 9957.7 -16240 -16240 0.00022858 0.00028573 0.00038097 4.0461e+05 2024-05-11 02:06:16,046 INFO [main.py:798]
{rank 0/128} MD step = 397200 step time: 00:00:00.295131 Performance: 23.875 ns/day 1.005 hours/ns 1.382 steps/s 2024-05-11 02:06:42,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 91.418 -6128.6 10020 -16148 -16148 0.00052384 0.00034288 0.00059051 4.0471e+05 2024-05-11 02:07:11,400 INFO [main.py:798]
{rank 0/128} MD step = 397300 step time: 00:00:00.297419 Performance: 23.877 ns/day 1.005 hours/ns 1.382 steps/s 2024-05-11 02:07:22,071 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397300 79460 89.17 -6321.8 9773.1 -16095 -16095 0.00022858 0.00032383 0.00032383 4.0482e+05 2024-05-11 02:07:49,414 INFO [main.py:798]
{rank 0/128} MD step = 397400 step time: 00:00:00.269893 Performance: 23.880 ns/day 1.005 hours/ns 1.382 steps/s 2024-05-11 02:08:01,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397400 79480 90.395 -6175.2 9907.4 -16083 -16083 0.00030478 0.00030478 0.00038097 4.0489e+05 2024-05-11 02:08:29,350 INFO [main.py:798]
{rank 0/128} MD step = 397500 step time: 00:00:00.269536 Performance: 23.882 ns/day 1.005 hours/ns 1.382 steps/s 2024-05-11 02:08:41,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 89.906 -6309.2 9853.8 -16163 -16163 0.00028573 0.00024763 0.00043812 4.05e+05 2024-05-11 02:09:11,348 INFO [main.py:798]
{rank 0/128} MD step = 397600 step time: 00:00:00.294311 Performance: 23.885 ns/day 1.005 hours/ns 1.382 steps/s 2024-05-11 02:09:23,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397600 79520 88.778 -6342.4 9730.1 -16073 -16073 0.00055241 0.0003524 0.00018096 4.0506e+05 2024-05-11 02:09:50,637 INFO [main.py:798]
{rank 0/128} MD step = 397700 step time: 00:00:00.271679 Performance: 23.888 ns/day 1.005 hours/ns 1.382 steps/s 2024-05-11 02:10:00,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 91.759 -5994.4 10057 -16051 -16051 0.00034288 0.00040955 0.00034288 4.0515e+05 2024-05-11 02:10:31,698 INFO [main.py:798]
{rank 0/128} MD step = 397800 step time: 00:00:00.293001 Performance: 23.890 ns/day 1.005 hours/ns 1.383 steps/s 2024-05-11 02:10:49,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397800 79560 91.143 -6033.6 9989.4 -16023 -16023 0.00043812 0.00022382 0.00041907 4.0528e+05 2024-05-11 02:11:16,952 INFO [main.py:798]
{rank 0/128} MD step = 397900 step time: 00:00:00.250575 Performance: 23.892 ns/day 1.005 hours/ns 1.383 steps/s 2024-05-11 02:11:26,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397900 79580 89.485 -6243.4 9807.7 -16051 -16051 0.00041907 0.00036193 0.00045717 4.0535e+05 2024-05-11 02:11:56,388 INFO [main.py:798]
{rank 0/128} MD step = 398000 step time: 00:00:00.253070 Performance: 23.895 ns/day 1.004 hours/ns 1.383 steps/s 2024-05-11 02:12:12,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 90.541 -6218.5 9923.4 -16142 -16142 0.0003143 0.00036669 0.00026668 4.0545e+05 2024-05-11 02:12:39,860 INFO [main.py:798]
{rank 0/128} MD step = 398100 step time: 00:00:00.249090 Performance: 23.897 ns/day 1.004 hours/ns 1.383 steps/s 2024-05-11 02:12:50,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398100 79620 90.912 -6087.5 9964.1 -16052 -16052 0.0003905 0.00029525 0.00044764 4.0556e+05 2024-05-11 02:13:18,864 INFO [main.py:798]
{rank 0/128} MD step = 398200 step time: 00:00:00.252476 Performance: 23.900 ns/day 1.004 hours/ns 1.383 steps/s 2024-05-11 02:13:26,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398200 79640 89.381 -6360.7 9796.2 -16157 -16157 0.00026668 0.00013334 0.00051431 4.0564e+05 2024-05-11 02:13:57,703 INFO [main.py:798]
{rank 0/128} MD step = 398300 step time: 00:00:00.255135 Performance: 23.903 ns/day 1.004 hours/ns 1.383 steps/s 2024-05-11 02:14:15,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398300 79660 89.57 -6254.5 9816.9 -16071 -16071 0.00013334 0.00015239 0.00045717 4.0573e+05 2024-05-11 02:14:43,973 INFO [main.py:798]
{rank 0/128} MD step = 398400 step time: 00:00:00.257560 Performance: 23.905 ns/day 1.004 hours/ns 1.383 steps/s 2024-05-11 02:14:55,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398400 79680 89.806 -6227.2 9842.8 -16070 -16070 0.00019049 0.00037145 0.00034288 4.058e+05 2024-05-11 02:15:24,296 INFO [main.py:798]
{rank 0/128} MD step = 398500 step time: 00:00:00.264719 Performance: 23.908 ns/day 1.004 hours/ns 1.384 steps/s 2024-05-11 02:15:33,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 89.533 -6214.6 9812.9 -16028 -16028 0.00033335 0.00022858 0.00029049 4.059e+05 2024-05-11 02:16:00,904 INFO [main.py:798]
{rank 0/128} MD step = 398600 step time: 00:00:00.267254 Performance: 23.911 ns/day 1.004 hours/ns 1.384 steps/s 2024-05-11 02:16:10,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398600 79720 90.184 -6190.8 9884.2 -16075 -16075 0.00038097 7.6195e-05 0.00024763 4.0596e+05 2024-05-11 02:16:38,044 INFO [main.py:798]
{rank 0/128} MD step = 398700 step time: 00:00:00.255086 Performance: 23.914 ns/day 1.004 hours/ns 1.384 steps/s 2024-05-11 02:16:51,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 90.201 -6197.9 9886.2 -16084 -16084 0.00029525 5.7146e-05 0.00055717 4.0607e+05 2024-05-11 02:17:20,451 INFO [main.py:798]
{rank 0/128} MD step = 398800 step time: 00:00:00.255203 Performance: 23.916 ns/day 1.004 hours/ns 1.384 steps/s 2024-05-11 02:17:33,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398800 79760 89.838 -6172 9846.4 -16018 -16018 0.00040002 0.00038097 0.00034288 4.0616e+05 2024-05-11 02:18:00,323 INFO [main.py:798]
{rank 0/128} MD step = 398900 step time: 00:00:00.253426 Performance: 23.919 ns/day 1.003 hours/ns 1.384 steps/s 2024-05-11 02:18:16,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398900 79780 90.801 -6252.1 9951.9 -16204 -16204 0.0003143 0.00041907 0.00040002 4.0625e+05 2024-05-11 02:18:43,814 INFO [main.py:798]
{rank 0/128} MD step = 399000 step time: 00:00:00.256429 Performance: 23.921 ns/day 1.003 hours/ns 1.384 steps/s 2024-05-11 02:19:02,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 89.748 -6205.7 9836.5 -16042 -16042 0.00022858 0.00025716 0.00045717 4.064e+05 2024-05-11 02:19:30,650 INFO [main.py:798]
{rank 0/128} MD step = 399100 step time: 00:00:00.315088 Performance: 23.923 ns/day 1.003 hours/ns 1.384 steps/s 2024-05-11 02:19:41,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399100 79820 88.977 -6353.9 9752 -16106 -16106 0.00025716 0.00040002 0.00026668 4.0647e+05 2024-05-11 02:20:08,673 INFO [main.py:798]
{rank 0/128} MD step = 399200 step time: 00:00:00.289988 Performance: 23.926 ns/day 1.003 hours/ns 1.385 steps/s 2024-05-11 02:20:19,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 89.184 -6190 9774.7 -15965 -15965 0.00034288 0.00022382 0.00047622 4.066e+05 2024-05-11 02:20:47,276 INFO [main.py:798]
{rank 0/128} MD step = 399300 step time: 00:00:00.288247 Performance: 23.929 ns/day 1.003 hours/ns 1.385 steps/s 2024-05-11 02:20:58,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399300 79860 90.544 -6192.4 9923.7 -16116 -16116 0.00045717 0.00022858 0.00033335 4.067e+05 2024-05-11 02:21:28,720 INFO [main.py:798]
{rank 0/128} MD step = 399400 step time: 00:00:00.302069 Performance: 23.932 ns/day 1.003 hours/ns 1.385 steps/s 2024-05-11 02:21:39,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399400 79880 90.814 -6062.8 9953.4 -16016 -16016 0.00028573 -3.8097e-05 0.00041907 4.0681e+05 2024-05-11 02:22:10,659 INFO [main.py:798]
{rank 0/128} MD step = 399500 step time: 00:00:00.275685 Performance: 23.934 ns/day 1.003 hours/ns 1.385 steps/s 2024-05-11 02:22:23,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 91.784 -6098.8 10060 -16158 -16158 0.00026668 7.6195e-05 0.00032383 4.0688e+05 2024-05-11 02:22:50,092 INFO [main.py:798]
{rank 0/128} MD step = 399600 step time: 00:00:00.283710 Performance: 23.937 ns/day 1.003 hours/ns 1.385 steps/s 2024-05-11 02:23:03,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399600 79920 90.427 -6486.6 9911 -16398 -16398 0.00034288 0.00041907 0.00041907 4.0693e+05 2024-05-11 02:23:29,455 INFO [main.py:798]
{rank 0/128} MD step = 399700 step time: 00:00:00.256670 Performance: 23.940 ns/day 1.003 hours/ns 1.385 steps/s 2024-05-11 02:23:42,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 89.831 -6620.6 9845.6 -16466 -16466 0.00026668 0.00017144 0.00037145 4.0701e+05 2024-05-11 02:24:09,691 INFO [main.py:798]
{rank 0/128} MD step = 399800 step time: 00:00:00.286629 Performance: 23.942 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-11 02:24:20,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399800 79960 88.773 -6639.6 9729.6 -16369 -16369 0.00020954 0.0003524 0.00034764 4.0712e+05 2024-05-11 02:24:48,082 INFO [main.py:798]
{rank 0/128} MD step = 399900 step time: 00:00:00.280508 Performance: 23.945 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-11 02:24:58,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399900 79980 90.123 -6596.1 9877.5 -16474 -16474 0.00037145 0.00022858 0.0003143 4.0722e+05 2024-05-11 02:25:26,228 INFO [main.py:798]
{rank 0/128} MD step = 400000 step time: 00:00:00.277692 Performance: 23.948 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-11 02:25:41,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 89.762 -6617.7 9838.1 -16456 -16456 0.00045717 0.00022858 0.00043812 4.0731e+05 2024-05-11 02:26:07,835 INFO [main.py:798]
{rank 0/128} MD step = 400100 step time: 00:00:00.277774 Performance: 23.950 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-11 02:26:29,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400100 80020 89.447 -6518.7 9803.5 -16322 -16322 0.00028573 0.00020001 0.00049527 4.0742e+05 2024-05-11 02:26:57,549 INFO [main.py:798]
{rank 0/128} MD step = 400200 step time: 00:00:00.265471 Performance: 23.952 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-11 02:27:19,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400200 80040 90.705 -6542.6 9941.4 -16484 -16484 5.7146e-05 0.00029525 0.00044288 4.0752e+05 2024-05-11 02:27:46,334 INFO [main.py:798]
{rank 0/128} MD step = 400300 step time: 00:00:00.321127 Performance: 23.954 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-11 02:27:57,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400300 80060 89.863 -6550.1 9849.1 -16399 -16399 0.00026668 0.00041907 0.00041907 4.0762e+05 2024-05-11 02:28:24,133 INFO [main.py:798]
{rank 0/128} MD step = 400400 step time: 00:00:00.307331 Performance: 23.957 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-11 02:28:36,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400400 80080 88.427 -6609.9 9691.7 -16302 -16302 0.00022858 0.00012382 0.00022858 4.0772e+05 2024-05-11 02:29:02,420 INFO [main.py:798]
{rank 0/128} MD step = 400500 step time: 00:00:00.271576 Performance: 23.960 ns/day 1.002 hours/ns 1.387 steps/s 2024-05-11 02:29:12,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400500 80100 89.711 -6420.4 9832.4 -16253 -16253 0.00040002 0.00015239 0.00041907 4.0779e+05 2024-05-11 02:29:39,966 INFO [main.py:798]
{rank 0/128} MD step = 400600 step time: 00:00:00.271671 Performance: 23.963 ns/day 1.002 hours/ns 1.387 steps/s 2024-05-11 02:29:51,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400600 80120 92.295 -6117.2 10116 -16233 -16233 0.00036193 8.5719e-05 0.0003905 4.0791e+05 2024-05-11 02:30:17,621 INFO [main.py:798]
{rank 0/128} MD step = 400700 step time: 00:00:00.273446 Performance: 23.966 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-11 02:30:28,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 91.834 -6258.1 10065 -16323 -16323 0.00036193 0.00029525 0.00059051 4.08e+05 2024-05-11 02:30:55,621 INFO [main.py:798]
{rank 0/128} MD step = 400800 step time: 00:00:00.280055 Performance: 23.968 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-11 02:31:07,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400800 80160 90.741 -6316.1 9945.4 -16261 -16261 0.00046193 0.00026668 0.00038097 4.0811e+05 2024-05-11 02:31:36,130 INFO [main.py:798]
{rank 0/128} MD step = 400900 step time: 00:00:00.281571 Performance: 23.971 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-11 02:31:47,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 90.741 -6371.1 9945.3 -16316 -16316 0.00041907 0.00032383 0.00030478 4.0821e+05 2024-05-11 02:32:13,859 INFO [main.py:798]
{rank 0/128} MD step = 401000 step time: 00:00:00.270893 Performance: 23.974 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-11 02:32:27,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 89.109 -6620 9766.5 -16387 -16387 0.00015239 0.00015239 0.00043812 4.0829e+05 2024-05-11 02:32:54,415 INFO [main.py:798]
{rank 0/128} MD step = 401100 step time: 00:00:00.284969 Performance: 23.976 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-11 02:33:06,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401100 80220 89.049 -6648.9 9759.9 -16409 -16409 0.00020954 0.00022858 0.00038097 4.084e+05 2024-05-11 02:33:32,992 INFO [main.py:798]
{rank 0/128} MD step = 401200 step time: 00:00:00.270325 Performance: 23.979 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-11 02:34:06,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 90.538 -6334.7 9923.1 -16258 -16258 0.00034288 0.00032383 0.00053336 4.0851e+05 2024-05-11 02:34:34,561 INFO [main.py:798]
{rank 0/128} MD step = 401300 step time: 00:00:00.259029 Performance: 23.980 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-11 02:34:50,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401300 80260 90.179 -6259.9 9883.7 -16144 -16144 0.00028811 0.00040002 0.00034288 4.0859e+05 2024-05-11 02:35:22,060 INFO [main.py:798]
{rank 0/128} MD step = 401400 step time: 00:00:00.257785 Performance: 23.982 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-11 02:35:37,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401400 80280 90.65 -6473.9 9935.4 -16409 -16409 0.00040002 0.0003143 0.00038097 4.0865e+05 2024-05-11 02:36:05,233 INFO [main.py:798]
{rank 0/128} MD step = 401500 step time: 00:00:00.259568 Performance: 23.984 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-11 02:36:27,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 90.463 -6656.5 9914.8 -16571 -16571 0.00022858 5.7146e-05 0.00041907 4.0873e+05 2024-05-11 02:36:54,497 INFO [main.py:798]
{rank 0/128} MD step = 401600 step time: 00:00:00.272804 Performance: 23.986 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-11 02:37:07,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401600 80320 91.559 -6398.4 10035 -16433 -16433 0.0002524 0.00030478 0.0003143 4.0882e+05 2024-05-11 02:37:34,609 INFO [main.py:798]
{rank 0/128} MD step = 401700 step time: 00:00:00.267563 Performance: 23.989 ns/day 1.000 hours/ns 1.388 steps/s 2024-05-11 02:37:46,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401700 80340 90.067 -6485.1 9871.4 -16357 -16357 0.00040002 0.00024763 0.00041907 4.0891e+05 2024-05-11 02:38:13,640 INFO [main.py:798]
{rank 0/128} MD step = 401800 step time: 00:00:00.276610 Performance: 23.992 ns/day 1.000 hours/ns 1.388 steps/s 2024-05-11 02:38:26,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 91.022 -6365.4 9976.2 -16342 -16342 0.00032383 0.00024763 0.00022858 4.0905e+05 2024-05-11 02:38:54,897 INFO [main.py:798]
{rank 0/128} MD step = 401900 step time: 00:00:00.295736 Performance: 23.994 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-11 02:39:07,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 91.055 -6305.8 9979.7 -16286 -16286 0.00017144 0.00026668 0.00044764 4.0913e+05 2024-05-11 02:39:33,607 INFO [main.py:798]
{rank 0/128} MD step = 402000 step time: 00:00:00.252042 Performance: 23.997 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-11 02:39:50,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 89.064 -6628 9761.5 -16389 -16389 0.00029525 0.00014287 0.00040955 4.0926e+05 2024-05-11 02:40:17,674 INFO [main.py:798]
{rank 0/128} MD step = 402100 step time: 00:00:00.298224 Performance: 23.999 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-11 02:40:28,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402100 80420 88.885 -6705.9 9741.9 -16448 -16448 0.00038097 0.00024763 0.00053336 4.0935e+05 2024-05-11 02:40:56,404 INFO [main.py:798]
{rank 0/128} MD step = 402200 step time: 00:00:00.272059 Performance: 24.002 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-11 02:41:26,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402200 80440 91.237 -6336.5 9999.7 -16336 -16336 0.00048574 0.00016668 0.00019049 4.0944e+05 2024-05-11 02:41:56,200 INFO [main.py:798]
{rank 0/128} MD step = 402300 step time: 00:00:00.269392 Performance: 24.003 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-11 02:42:07,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402300 80460 89.378 -6625.6 9795.9 -16422 -16422 0.00026668 0.00015239 0.0003143 4.0953e+05 2024-05-11 02:42:39,562 INFO [main.py:798]
{rank 0/128} MD step = 402400 step time: 00:00:00.290890 Performance: 24.006 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-11 02:42:55,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402400 80480 89.122 -6610.3 9767.9 -16378 -16378 0.00029525 0.00034288 0.00051431 4.0964e+05 2024-05-11 02:43:22,966 INFO [main.py:798]
{rank 0/128} MD step = 402500 step time: 00:00:00.281555 Performance: 24.008 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-11 02:43:37,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402500 80500 90.469 -6454 9915.6 -16370 -16370 0.00041907 0.00026668 0.00051431 4.0972e+05 2024-05-11 02:44:07,816 INFO [main.py:798]
{rank 0/128} MD step = 402600 step time: 00:00:00.252799 Performance: 24.010 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-11 02:44:21,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402600 80520 91.142 -6513.2 9989.3 -16502 -16502 0.00030478 0.00026668 0.00049527 4.0981e+05 2024-05-11 02:44:50,201 INFO [main.py:798]
{rank 0/128} MD step = 402700 step time: 00:00:00.262971 Performance: 24.013 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-11 02:45:02,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402700 80540 90.01 -6526 9865.2 -16391 -16391 0.00025716 0.00033335 0.0004286 4.099e+05 2024-05-11 02:45:29,540 INFO [main.py:798]
{rank 0/128} MD step = 402800 step time: 00:00:00.287295 Performance: 24.015 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-11 02:45:41,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 89.614 -6615.8 9821.8 -16438 -16438 0.00036193 0.00022858 0.00046669 4.1e+05 2024-05-11 02:46:09,539 INFO [main.py:798]
{rank 0/128} MD step = 402900 step time: 00:00:00.288461 Performance: 24.018 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-11 02:46:20,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402900 80580 90.232 -6554.4 9889.6 -16444 -16444 0.00020477 0.00034288 0.00050479 4.1011e+05 2024-05-11 02:46:47,950 INFO [main.py:798]
{rank 0/128} MD step = 403000 step time: 00:00:00.271639 Performance: 24.021 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-11 02:46:59,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403000 80600 90.219 -6502.8 9888.1 -16391 -16391 0.00019049 0.00017144 0.00030478 4.1019e+05 2024-05-11 02:47:26,741 INFO [main.py:798]
{rank 0/128} MD step = 403100 step time: 00:00:00.266372 Performance: 24.023 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-11 02:47:41,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403100 80620 89.483 -6471.3 9807.5 -16279 -16279 7.6195e-05 0.00022858 0.00045717 4.1028e+05 2024-05-11 02:48:09,908 INFO [main.py:798]
{rank 0/128} MD step = 403200 step time: 00:00:00.258737 Performance: 24.026 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-11 02:48:26,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 90.274 -6575.6 9894.1 -16470 -16470 0.00026668 0.00022858 0.00050003 4.104e+05 2024-05-11 02:48:54,477 INFO [main.py:798]
{rank 0/128} MD step = 403300 step time: 00:00:00.270379 Performance: 24.028 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-11 02:49:11,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 89.455 -6565.8 9804.4 -16370 -16370 0.0003524 0.00032383 0.00040002 4.1049e+05 2024-05-11 02:49:38,877 INFO [main.py:798]
{rank 0/128} MD step = 403400 step time: 00:00:00.255861 Performance: 24.030 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-11 02:49:51,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 89.876 -6514.3 9850.6 -16365 -16365 0.00026668 0.00027621 0.00032383 4.1059e+05 2024-05-11 02:50:18,543 INFO [main.py:798]
{rank 0/128} MD step = 403500 step time: 00:00:00.299020 Performance: 24.033 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-11 02:50:28,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403500 80700 89.146 -6553.9 9770.5 -16324 -16324 0.00028573 0.00032383 0.00052384 4.1066e+05 2024-05-11 02:50:56,766 INFO [main.py:798]
{rank 0/128} MD step = 403600 step time: 00:00:00.256681 Performance: 24.036 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-11 02:51:09,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403600 80720 90.473 -6288.1 9915.9 -16204 -16204 0.00028573 0.0003905 0.00049527 4.1077e+05 2024-05-11 02:51:39,164 INFO [main.py:798]
{rank 0/128} MD step = 403700 step time: 00:00:00.262633 Performance: 24.038 ns/day 0.998 hours/ns 1.391 steps/s 2024-05-11 02:51:54,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403700 80740 89.73 -6518.4 9834.5 -16353 -16353 0.00043812 0.00022858 0.00051431 4.1085e+05 2024-05-11 02:52:23,296 INFO [main.py:798]
{rank 0/128} MD step = 403800 step time: 00:00:00.275913 Performance: 24.041 ns/day 0.998 hours/ns 1.391 steps/s 2024-05-11 02:52:36,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 89.431 -6420.2 9801.7 -16222 -16222 3.8097e-05 0.00034288 0.00030478 4.1093e+05 2024-05-11 02:53:06,801 INFO [main.py:798]
{rank 0/128} MD step = 403900 step time: 00:00:00.272527 Performance: 24.043 ns/day 0.998 hours/ns 1.391 steps/s 2024-05-11 02:53:19,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403900 80780 90.462 -6536.3 9914.7 -16451 -16451 0.00029525 0.00024763 0.00040002 4.11e+05 2024-05-11 02:53:46,370 INFO [main.py:798]
{rank 0/128} MD step = 404000 step time: 00:00:00.261727 Performance: 24.046 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-11 02:53:57,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 89.943 -6525.1 9857.9 -16383 -16383 0.00034288 0.00045717 0.00038097 4.1109e+05 2024-05-11 02:54:24,090 INFO [main.py:798]
{rank 0/128} MD step = 404100 step time: 00:00:00.274449 Performance: 24.048 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-11 02:54:36,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 90.305 -6542.7 9897.6 -16440 -16440 0.00038097 0.00034288 0.00026668 4.1117e+05 2024-05-11 02:55:03,734 INFO [main.py:798]
{rank 0/128} MD step = 404200 step time: 00:00:00.266650 Performance: 24.051 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-11 02:55:15,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404200 80840 90.994 -6557.3 9973 -16530 -16530 0.00017144 0.00026668 0.00057146 4.1129e+05 2024-05-11 02:55:42,097 INFO [main.py:798]
{rank 0/128} MD step = 404300 step time: 00:00:00.256575 Performance: 24.054 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-11 02:56:05,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404300 80860 90.224 -6617.6 9888.7 -16506 -16506 0.00027621 0.00022858 0.0004286 4.1138e+05 2024-05-11 02:56:31,428 INFO [main.py:798]
{rank 0/128} MD step = 404400 step time: 00:00:00.276720 Performance: 24.056 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-11 02:56:41,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404400 80880 91.826 -6504 10064 -16568 -16568 0.00034288 0.00023811 0.00050479 4.1147e+05 2024-05-11 02:57:12,199 INFO [main.py:798]
{rank 0/128} MD step = 404500 step time: 00:00:00.275228 Performance: 24.058 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-11 02:57:29,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 90.483 -6516 9917 -16433 -16433 0.00026668 0.00022858 0.00041907 4.1162e+05 2024-05-11 02:57:55,776 INFO [main.py:798]
{rank 0/128} MD step = 404600 step time: 00:00:00.272968 Performance: 24.061 ns/day 0.997 hours/ns 1.392 steps/s 2024-05-11 02:58:20,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 89.67 -6652.8 9828 -16481 -16481 0.00019049 0.00022858 0.0003143 4.1171e+05 2024-05-11 02:58:47,577 INFO [main.py:798]
{rank 0/128} MD step = 404700 step time: 00:00:00.281399 Performance: 24.062 ns/day 0.997 hours/ns 1.392 steps/s 2024-05-11 02:58:58,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404700 80940 89.855 -6583.2 9848.2 -16431 -16431 0.00022858 0.00040002 0.00041907 4.118e+05 2024-05-11 02:59:25,149 INFO [main.py:798]
{rank 0/128} MD step = 404800 step time: 00:00:00.276752 Performance: 24.065 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-11 02:59:42,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404800 80960 90.983 -6400.4 9971.9 -16372 -16372 0.00049527 0.00020954 0.00038097 4.1187e+05 2024-05-11 03:00:10,311 INFO [main.py:798]
{rank 0/128} MD step = 404900 step time: 00:00:00.274071 Performance: 24.067 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-11 03:00:24,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404900 80980 89.996 -6717.7 9863.7 -16581 -16581 0.00038097 0.00045717 0.00045717 4.1196e+05 2024-05-11 03:00:52,112 INFO [main.py:798]
{rank 0/128} MD step = 405000 step time: 00:00:00.253506 Performance: 24.070 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-11 03:01:12,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 90.823 -6700.8 9954.3 -16655 -16655 0.00020954 0.00024763 0.00028573 4.1206e+05 2024-05-11 03:01:40,583 INFO [main.py:798]
{rank 0/128} MD step = 405100 step time: 00:00:00.257166 Performance: 24.072 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-11 03:01:53,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405100 81020 91.179 -6463.6 9993.3 -16457 -16457 0.00047622 0.00013334 0.00034288 4.1217e+05 2024-05-11 03:02:20,847 INFO [main.py:798]
{rank 0/128} MD step = 405200 step time: 00:00:00.269608 Performance: 24.074 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-11 03:02:33,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405200 81040 91.367 -6569.2 10014 -16583 -16583 -3.8097e-05 0.00024763 0.00032383 4.1229e+05 2024-05-11 03:03:00,525 INFO [main.py:798]
{rank 0/128} MD step = 405300 step time: 00:00:00.282207 Performance: 24.077 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-11 03:03:13,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405300 81060 90.623 -6610.5 9932.3 -16543 -16543 0.00022858 0.00016668 0.00047622 4.1236e+05 2024-05-11 03:03:40,693 INFO [main.py:798]
{rank 0/128} MD step = 405400 step time: 00:00:00.279734 Performance: 24.080 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-11 03:04:07,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405400 81080 91.184 -6637.2 9993.8 -16631 -16631 0.00037145 0.00028573 0.00041907 4.1245e+05 2024-05-11 03:04:35,398 INFO [main.py:798]
{rank 0/128} MD step = 405500 step time: 00:00:00.294570 Performance: 24.081 ns/day 0.997 hours/ns 1.394 steps/s 2024-05-11 03:04:46,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 89.127 -6757.1 9768.4 -16526 -16526 0.0004286 0.00022858 0.0003524 4.1259e+05 2024-05-11 03:05:15,118 INFO [main.py:798]
{rank 0/128} MD step = 405600 step time: 00:00:00.263349 Performance: 24.084 ns/day 0.997 hours/ns 1.394 steps/s 2024-05-11 03:05:27,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405600 81120 89.626 -6798.6 9823.1 -16622 -16622 0.00030478 0.00026668 0.00032383 4.1268e+05 2024-05-11 03:05:54,715 INFO [main.py:798]
{rank 0/128} MD step = 405700 step time: 00:00:00.268538 Performance: 24.086 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-11 03:06:05,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405700 81140 90.936 -6642.3 9966.7 -16609 -16609 0.00030478 0.00026668 0.00049527 4.1275e+05 2024-05-11 03:06:34,368 INFO [main.py:798]
{rank 0/128} MD step = 405800 step time: 00:00:00.292077 Performance: 24.089 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-11 03:06:47,186 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405800 81160 90.479 -6658 9916.6 -16575 -16575 0.00026668 0.00015239 0.00030478 4.1283e+05 2024-05-11 03:07:14,940 INFO [main.py:798]
{rank 0/128} MD step = 405900 step time: 00:00:00.293043 Performance: 24.092 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-11 03:07:25,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405900 81180 89.889 -6598.3 9851.9 -16450 -16450 0.00017144 0.00034288 0.00047622 4.1295e+05 2024-05-11 03:07:53,173 INFO [main.py:798]
{rank 0/128} MD step = 406000 step time: 00:00:00.269628 Performance: 24.094 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-11 03:08:07,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406000 81200 90.967 -6543.4 9970.1 -16514 -16514 0.00030478 1.9049e-05 0.0003905 4.1305e+05 2024-05-11 03:08:35,955 INFO [main.py:798]
{rank 0/128} MD step = 406100 step time: 00:00:00.296627 Performance: 24.097 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-11 03:08:46,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406100 81220 88.309 -6845 9678.8 -16524 -16524 0.00019049 0.00034288 0.00028573 4.1317e+05 2024-05-11 03:09:16,566 INFO [main.py:798]
{rank 0/128} MD step = 406200 step time: 00:00:00.294075 Performance: 24.099 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-11 03:09:29,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406200 81240 89.877 -6899 9850.6 -16750 -16750 0.00038097 0.00020954 0.00049527 4.1323e+05 2024-05-11 03:09:57,494 INFO [main.py:798]
{rank 0/128} MD step = 406300 step time: 00:00:00.249914 Performance: 24.102 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-11 03:10:09,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406300 81260 90.494 -6671 9918.3 -16589 -16589 0.00019049 0.00015239 0.00034288 4.1337e+05 2024-05-11 03:10:42,654 INFO [main.py:798]
{rank 0/128} MD step = 406400 step time: 00:00:00.250408 Performance: 24.104 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-11 03:10:53,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406400 81280 89.297 -6899.5 9787 -16686 -16686 0.00026668 0.00013334 0.00046669 4.1347e+05 2024-05-11 03:11:23,958 INFO [main.py:798]
{rank 0/128} MD step = 406500 step time: 00:00:00.250658 Performance: 24.107 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-11 03:11:34,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406500 81300 89.146 -6990 9770.5 -16760 -16760 5.7146e-05 0.00034288 0.00023335 4.1355e+05 2024-05-11 03:12:03,760 INFO [main.py:798]
{rank 0/128} MD step = 406600 step time: 00:00:00.249962 Performance: 24.109 ns/day 0.995 hours/ns 1.395 steps/s 2024-05-11 03:12:13,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406600 81320 88.768 -6991.9 9729.1 -16721 -16721 0.00020001 0.00030478 0.00028573 4.1362e+05 2024-05-11 03:12:42,143 INFO [main.py:798]
{rank 0/128} MD step = 406700 step time: 00:00:00.249389 Performance: 24.112 ns/day 0.995 hours/ns 1.395 steps/s 2024-05-11 03:12:55,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 90.468 -6955.8 9915.4 -16871 -16871 0.00030478 0.00030478 0.00053336 4.1371e+05 2024-05-11 03:13:22,251 INFO [main.py:798]
{rank 0/128} MD step = 406800 step time: 00:00:00.252498 Performance: 24.115 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-11 03:13:33,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406800 81360 90.72 -6842.5 9943 -16786 -16786 0.00022858 0.00022858 0.00028573 4.1382e+05 2024-05-11 03:14:00,405 INFO [main.py:798]
{rank 0/128} MD step = 406900 step time: 00:00:00.262278 Performance: 24.117 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-11 03:14:11,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 89.566 -6935.9 9816.5 -16752 -16752 0.00036193 0.00045717 0.00034288 4.139e+05 2024-05-11 03:14:39,862 INFO [main.py:798]
{rank 0/128} MD step = 407000 step time: 00:00:00.275600 Performance: 24.120 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-11 03:14:52,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407000 81400 89.214 -6875.2 9777.9 -16653 -16653 0.00020001 0.00020954 0.00045717 4.1402e+05 2024-05-11 03:15:30,732 INFO [main.py:798]
{rank 0/128} MD step = 407100 step time: 00:00:00.266641 Performance: 24.122 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-11 03:15:42,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407100 81420 90.596 -6712.5 9929.4 -16642 -16642 0.00045717 0.00032383 0.00052384 4.1409e+05 2024-05-11 03:16:08,908 INFO [main.py:798]
{rank 0/128} MD step = 407200 step time: 00:00:00.267957 Performance: 24.125 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-11 03:16:20,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407200 81440 90.66 -6794.3 9936.5 -16731 -16731 0.00022858 0.00028573 0.00037145 4.1417e+05 2024-05-11 03:16:47,703 INFO [main.py:798]
{rank 0/128} MD step = 407300 step time: 00:00:00.267619 Performance: 24.127 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-11 03:17:02,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407300 81460 88.55 -6934.1 9705.2 -16639 -16639 0.00038097 0.00040002 0.00051431 4.1426e+05 2024-05-11 03:17:29,716 INFO [main.py:798]
{rank 0/128} MD step = 407400 step time: 00:00:00.273695 Performance: 24.130 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-11 03:17:40,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407400 81480 90.356 -6677.5 9903.1 -16581 -16581 5.7146e-05 0.00026668 0.00053336 4.1438e+05 2024-05-11 03:18:09,490 INFO [main.py:798]
{rank 0/128} MD step = 407500 step time: 00:00:00.265898 Performance: 24.132 ns/day 0.995 hours/ns 1.397 steps/s 2024-05-11 03:18:20,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 89.86 -6747.3 9848.8 -16596 -16596 0.00022858 0.00027621 0.00038097 4.1445e+05 2024-05-11 03:18:48,019 INFO [main.py:798]
{rank 0/128} MD step = 407600 step time: 00:00:00.268254 Performance: 24.135 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-11 03:19:01,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407600 81520 89.249 -6735.1 9781.7 -16517 -16517 0.00026668 0.00048574 0.00045717 4.1453e+05 2024-05-11 03:19:28,335 INFO [main.py:798]
{rank 0/128} MD step = 407700 step time: 00:00:00.293283 Performance: 24.138 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-11 03:19:38,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407700 81540 89.424 -6820.3 9801 -16621 -16621 0.00011429 0.00026668 0.00043812 4.1464e+05 2024-05-11 03:20:06,176 INFO [main.py:798]
{rank 0/128} MD step = 407800 step time: 00:00:00.270256 Performance: 24.140 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-11 03:20:20,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407800 81560 90.577 -6662.7 9927.4 -16590 -16590 0.00022858 9.5243e-05 0.00044764 4.1472e+05 2024-05-11 03:20:47,100 INFO [main.py:798]
{rank 0/128} MD step = 407900 step time: 00:00:00.263164 Performance: 24.143 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-11 03:21:06,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407900 81580 89.181 -6873.2 9774.3 -16648 -16648 0.00022858 0.00026668 0.00057146 4.1482e+05 2024-05-11 03:21:36,163 INFO [main.py:798]
{rank 0/128} MD step = 408000 step time: 00:00:00.290615 Performance: 24.145 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-11 03:21:46,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 90.961 -6617.2 9969.5 -16587 -16587 -3.8097e-05 0.00032383 0.00036193 4.149e+05 2024-05-11 03:22:13,257 INFO [main.py:798]
{rank 0/128} MD step = 408100 step time: 00:00:00.260394 Performance: 24.148 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-11 03:22:26,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408100 81620 89.63 -6715.4 9823.5 -16539 -16539 0.00022858 0.00030478 0.00020001 4.1497e+05 2024-05-11 03:22:53,482 INFO [main.py:798]
{rank 0/128} MD step = 408200 step time: 00:00:00.273237 Performance: 24.150 ns/day 0.994 hours/ns 1.398 steps/s 2024-05-11 03:23:05,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408200 81640 89.732 -6745.6 9834.8 -16580 -16580 0.00017144 0.00030478 0.00057146 4.1506e+05 2024-05-11 03:23:32,749 INFO [main.py:798]
{rank 0/128} MD step = 408300 step time: 00:00:00.268296 Performance: 24.153 ns/day 0.994 hours/ns 1.398 steps/s 2024-05-11 03:23:43,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408300 81660 90.661 -6640.1 9936.5 -16577 -16577 0.00020954 0.00030478 0.00053336 4.1517e+05 2024-05-11 03:24:09,726 INFO [main.py:798]
{rank 0/128} MD step = 408400 step time: 00:00:00.266099 Performance: 24.156 ns/day 0.994 hours/ns 1.398 steps/s 2024-05-11 03:24:25,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408400 81680 90.171 -6636.4 9882.8 -16519 -16519 0.00040002 0.00022858 0.00040955 4.1525e+05 2024-05-11 03:24:51,321 INFO [main.py:798]
{rank 0/128} MD step = 408500 step time: 00:00:00.284542 Performance: 24.158 ns/day 0.993 hours/ns 1.398 steps/s 2024-05-11 03:25:02,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408500 81700 89.318 -6809.3 9789.3 -16599 -16599 0.00034288 0.00047622 0.00041907 4.1532e+05 2024-05-11 03:25:51,457 INFO [main.py:798]
{rank 0/128} MD step = 408600 step time: 00:00:00.293944 Performance: 24.159 ns/day 0.993 hours/ns 1.398 steps/s 2024-05-11 03:26:09,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408600 81720 89.829 -6700.8 9845.4 -16546 -16546 0.00036193 0.00028573 0.00034288 4.1542e+05 2024-05-11 03:26:36,482 INFO [main.py:798]
{rank 0/128} MD step = 408700 step time: 00:00:00.272524 Performance: 24.161 ns/day 0.993 hours/ns 1.398 steps/s 2024-05-11 03:26:46,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 89.378 -6772.8 9796 -16569 -16569 0.00020954 0.00045717 0.0003905 4.1554e+05 2024-05-11 03:27:13,614 INFO [main.py:798]
{rank 0/128} MD step = 408800 step time: 00:00:00.269145 Performance: 24.164 ns/day 0.993 hours/ns 1.398 steps/s 2024-05-11 03:27:27,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408800 81760 89.666 -6652.4 9827.5 -16480 -16480 0.00033335 0.00013334 0.00034288 4.1562e+05 2024-05-11 03:27:55,310 INFO [main.py:798]
{rank 0/128} MD step = 408900 step time: 00:00:00.265433 Performance: 24.167 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-11 03:28:20,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408900 81780 88.735 -6810.2 9725.5 -16536 -16536 0.00030478 0.00024763 0.00032383 4.1572e+05 2024-05-11 03:28:47,036 INFO [main.py:798]
{rank 0/128} MD step = 409000 step time: 00:00:00.255962 Performance: 24.168 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-11 03:28:57,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 90.979 -6536.9 9971.4 -16508 -16508 0.00024763 0.00034288 0.00049527 4.1579e+05 2024-05-11 03:29:24,223 INFO [main.py:798]
{rank 0/128} MD step = 409100 step time: 00:00:00.255607 Performance: 24.171 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-11 03:29:37,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 88.581 -6591.3 9708.6 -16300 -16300 0.00020954 0.00040478 0.00036193 4.1595e+05 2024-05-11 03:30:05,362 INFO [main.py:798]
{rank 0/128} MD step = 409200 step time: 00:00:00.297951 Performance: 24.174 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-11 03:30:15,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 89.666 -6643.4 9827.5 -16471 -16471 0.00022858 0.00034288 0.00038097 4.1605e+05 2024-05-11 03:30:43,329 INFO [main.py:798]
{rank 0/128} MD step = 409300 step time: 00:00:00.256823 Performance: 24.176 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-11 03:30:54,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409300 81860 89.741 -6596.1 9835.7 -16432 -16432 0.00017144 0.00020954 0.00055241 4.1613e+05 2024-05-11 03:31:20,971 INFO [main.py:798]
{rank 0/128} MD step = 409400 step time: 00:00:00.251744 Performance: 24.179 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-11 03:31:30,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409400 81880 90.856 -6635.5 9957.9 -16593 -16593 0.00022858 0.00026668 0.00047622 4.1622e+05 2024-05-11 03:32:01,029 INFO [main.py:798]
{rank 0/128} MD step = 409500 step time: 00:00:00.249715 Performance: 24.182 ns/day 0.992 hours/ns 1.399 steps/s 2024-05-11 03:32:13,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 90.145 -6755.1 9880 -16635 -16635 0.00026668 0.00015239 0.00032383 4.1635e+05 2024-05-11 03:32:40,674 INFO [main.py:798]
{rank 0/128} MD step = 409600 step time: 00:00:00.271047 Performance: 24.184 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-11 03:32:52,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 89.467 -6704.1 9805.7 -16510 -16510 0.00027621 0.00033335 0.00030478 4.1645e+05 2024-05-11 03:33:19,223 INFO [main.py:798]
{rank 0/128} MD step = 409700 step time: 00:00:00.261969 Performance: 24.187 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-11 03:33:31,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409700 81940 91.175 -6568.1 9992.9 -16561 -16561 0.00045717 0.00038097 0.00049527 4.1652e+05 2024-05-11 03:33:57,846 INFO [main.py:798]
{rank 0/128} MD step = 409800 step time: 00:00:00.269844 Performance: 24.190 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-11 03:34:15,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409800 81960 88.992 -6912 9753.7 -16666 -16666 0.00026668 0.0003905 0.00045717 4.1663e+05 2024-05-11 03:34:41,349 INFO [main.py:798]
{rank 0/128} MD step = 409900 step time: 00:00:00.271621 Performance: 24.192 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-11 03:34:53,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409900 81980 88.563 -7009.6 9706.6 -16716 -16716 0.00023811 0.00024763 0.00026668 4.167e+05 2024-05-11 03:35:29,454 INFO [main.py:798]
{rank 0/128} MD step = 410000 step time: 00:00:00.296650 Performance: 24.194 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-11 03:36:07,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 90.367 -6911.4 9904.3 -16816 -16816 0.00024763 0.00030002 0.00038097 4.168e+05 2024-05-11 03:36:32,296 INFO [main.py:798]
{rank 0/128} MD step = 410100 step time: 00:00:00.250087 Performance: 24.195 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-11 03:36:50,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410100 82020 90.208 -6849 9886.9 -16736 -16736 0.00032383 0.00047622 0.00021906 4.1691e+05 2024-05-11 03:37:16,793 INFO [main.py:798]
{rank 0/128} MD step = 410200 step time: 00:00:00.268027 Performance: 24.197 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-11 03:37:27,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 89.283 -6853.5 9785.5 -16639 -16639 0.00022858 0.00038097 0.00060956 4.1699e+05 2024-05-11 03:37:54,500 INFO [main.py:798]
{rank 0/128} MD step = 410300 step time: 00:00:00.250395 Performance: 24.200 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-11 03:38:08,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 89.745 -6737 9836.2 -16573 -16573 0.00032383 0.00026668 0.00041907 4.1708e+05 2024-05-11 03:38:35,167 INFO [main.py:798]
{rank 0/128} MD step = 410400 step time: 00:00:00.250693 Performance: 24.202 ns/day 0.992 hours/ns 1.401 steps/s 2024-05-11 03:38:47,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410400 82080 88.77 -6770.2 9729.3 -16499 -16499 0.00041907 0.00040002 0.00040002 4.1717e+05 2024-05-11 03:39:14,730 INFO [main.py:798]
{rank 0/128} MD step = 410500 step time: 00:00:00.248887 Performance: 24.205 ns/day 0.992 hours/ns 1.401 steps/s 2024-05-11 03:39:26,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 91.3 -6560 10007 -16567 -16567 0.00020001 0.00025716 0.00045717 4.1726e+05 2024-05-11 03:39:54,664 INFO [main.py:798]
{rank 0/128} MD step = 410600 step time: 00:00:00.249874 Performance: 24.208 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-11 03:40:07,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410600 82120 87.775 -7136.3 9620.3 -16757 -16757 0.00040478 0.00015239 0.00030478 4.1734e+05 2024-05-11 03:40:42,307 INFO [main.py:798]
{rank 0/128} MD step = 410700 step time: 00:00:00.279943 Performance: 24.210 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-11 03:40:56,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410700 82140 89.381 -6849.9 9796.3 -16646 -16646 0.00011429 0.00032383 0.00036193 4.1743e+05 2024-05-11 03:41:24,860 INFO [main.py:798]
{rank 0/128} MD step = 410800 step time: 00:00:00.293810 Performance: 24.212 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-11 03:41:37,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410800 82160 90.282 -6905 9895.1 -16800 -16800 0.00037145 0.00058099 0.00027621 4.1752e+05 2024-05-11 03:42:08,197 INFO [main.py:798]
{rank 0/128} MD step = 410900 step time: 00:00:00.293653 Performance: 24.214 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-11 03:42:20,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410900 82180 89.298 -6833.8 9787.2 -16621 -16621 0.00026668 0.00028573 0.00046193 4.1763e+05 2024-05-11 03:42:47,196 INFO [main.py:798]
{rank 0/128} MD step = 411000 step time: 00:00:00.271051 Performance: 24.217 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-11 03:42:59,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411000 82200 89.146 -7233.3 9770.5 -17004 -17004 0.0003143 0.00024049 0.00038097 4.1771e+05 2024-05-11 03:43:25,359 INFO [main.py:798]
{rank 0/128} MD step = 411100 step time: 00:00:00.265852 Performance: 24.220 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-11 03:43:49,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411100 82220 90.786 -6970.8 9950.3 -16921 -16921 0.00022858 0.00041907 0.00050479 4.1781e+05 2024-05-11 03:44:18,246 INFO [main.py:798]
{rank 0/128} MD step = 411200 step time: 00:00:00.250708 Performance: 24.221 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-11 03:44:29,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411200 82240 90.712 -6980.8 9942.1 -16923 -16923 0.00028573 0.00020954 0.00051431 4.1785e+05 2024-05-11 03:44:58,996 INFO [main.py:798]
{rank 0/128} MD step = 411300 step time: 00:00:00.248933 Performance: 24.224 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-11 03:45:10,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411300 82260 89.664 -7062 9827.3 -16889 -16889 0.00029525 0.00038097 0.00057146 4.1797e+05 2024-05-11 03:45:43,604 INFO [main.py:798]
{rank 0/128} MD step = 411400 step time: 00:00:00.251105 Performance: 24.226 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-11 03:45:53,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 92.014 -6874 10085 -16959 -16959 0.00020954 0.00028573 0.00055241 4.1805e+05 2024-05-11 03:46:23,403 INFO [main.py:798]
{rank 0/128} MD step = 411500 step time: 00:00:00.251878 Performance: 24.229 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-11 03:46:33,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 91.22 -6970.2 9997.8 -16968 -16968 0.00025716 0.00022858 0.00032383 4.1818e+05 2024-05-11 03:47:01,988 INFO [main.py:798]
{rank 0/128} MD step = 411600 step time: 00:00:00.249713 Performance: 24.231 ns/day 0.990 hours/ns 1.402 steps/s 2024-05-11 03:47:13,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411600 82320 88.466 -7079.5 9695.9 -16775 -16775 0.00036193 0.00026192 0.00041907 4.183e+05 2024-05-11 03:47:42,437 INFO [main.py:798]
{rank 0/128} MD step = 411700 step time: 00:00:00.266637 Performance: 24.234 ns/day 0.990 hours/ns 1.402 steps/s 2024-05-11 03:47:53,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411700 82340 89.087 -7210.3 9764.1 -16974 -16974 0.00030478 0.00032383 0.00054289 4.1838e+05 2024-05-11 03:48:20,767 INFO [main.py:798]
{rank 0/128} MD step = 411800 step time: 00:00:00.276535 Performance: 24.237 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-11 03:48:30,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 88.901 -7203.9 9743.7 -16948 -16948 0.00030478 0.00028573 0.00045717 4.1844e+05 2024-05-11 03:48:59,225 INFO [main.py:798]
{rank 0/128} MD step = 411900 step time: 00:00:00.262447 Performance: 24.239 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-11 03:49:12,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411900 82380 90.244 -7020.2 9890.8 -16911 -16911 0.00029049 0.00040002 0.00045717 4.1854e+05 2024-05-11 03:49:39,095 INFO [main.py:798]
{rank 0/128} MD step = 412000 step time: 00:00:00.260396 Performance: 24.242 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-11 03:49:50,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412000 82400 90.281 -7153.8 9894.9 -17049 -17049 0.00019049 0.00020954 0.00041907 4.1862e+05 2024-05-11 03:50:21,508 INFO [main.py:798]
{rank 0/128} MD step = 412100 step time: 00:00:00.294950 Performance: 24.244 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-11 03:50:37,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412100 82420 90.532 -7003.7 9922.5 -16926 -16926 0.00043336 0.0003143 0.00037145 4.1876e+05 2024-05-11 03:51:03,686 INFO [main.py:798]
{rank 0/128} MD step = 412200 step time: 00:00:00.278301 Performance: 24.247 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-11 03:51:28,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412200 82440 89.684 -7156.9 9829.5 -16986 -16986 0.00020954 0.00036193 0.00030478 4.1886e+05 2024-05-11 03:52:03,954 INFO [main.py:798]
{rank 0/128} MD step = 412300 step time: 00:00:00.254101 Performance: 24.248 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-11 03:52:25,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 90.435 -6850.3 9911.8 -16762 -16762 0.00041907 0.00032383 0.00049527 4.1899e+05 2024-05-11 03:52:53,341 INFO [main.py:798]
{rank 0/128} MD step = 412400 step time: 00:00:00.256507 Performance: 24.249 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-11 03:53:05,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412400 82480 89.572 -7010.1 9817.2 -16827 -16827 0.00026668 0.00028573 0.00030478 4.1907e+05 2024-05-11 03:53:32,531 INFO [main.py:798]
{rank 0/128} MD step = 412500 step time: 00:00:00.256795 Performance: 24.252 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-11 03:53:45,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 89.997 -7119.9 9863.8 -16984 -16984 0.00044288 0.00019049 0.00030478 4.1916e+05 2024-05-11 03:54:14,990 INFO [main.py:798]
{rank 0/128} MD step = 412600 step time: 00:00:00.255196 Performance: 24.254 ns/day 0.990 hours/ns 1.404 steps/s 2024-05-11 03:54:25,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412600 82520 90.525 -6906 9921.6 -16828 -16828 0.00022858 0.00028573 0.00051431 4.1926e+05 2024-05-11 03:54:54,513 INFO [main.py:798]
{rank 0/128} MD step = 412700 step time: 00:00:00.252385 Performance: 24.257 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-11 03:55:06,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 89.135 -7024.5 9769.3 -16794 -16794 0.00048574 0.00041907 0.00026668 4.1936e+05 2024-05-11 03:55:34,474 INFO [main.py:798]
{rank 0/128} MD step = 412800 step time: 00:00:00.259078 Performance: 24.260 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-11 03:55:45,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 91.347 -6897.1 10012 -16909 -16909 0.00026668 0.00030478 0.00049527 4.1947e+05 2024-05-11 03:56:16,678 INFO [main.py:798]
{rank 0/128} MD step = 412900 step time: 00:00:00.258942 Performance: 24.262 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-11 03:56:30,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 88.701 -7186.8 9721.8 -16909 -16909 0.00036193 0.00055241 0.00034288 4.1956e+05 2024-05-11 03:56:57,754 INFO [main.py:798]
{rank 0/128} MD step = 413000 step time: 00:00:00.258663 Performance: 24.264 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-11 03:57:07,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 89.75 -7105.6 9836.7 -16942 -16942 0.00022858 0.00034288 0.00041907 4.1967e+05 2024-05-11 03:57:34,452 INFO [main.py:798]
{rank 0/128} MD step = 413100 step time: 00:00:00.257159 Performance: 24.267 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-11 03:57:47,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413100 82620 90.357 -6951.5 9903.2 -16855 -16855 0.00038097 0.00033335 0.00040002 4.1977e+05 2024-05-11 03:58:17,115 INFO [main.py:798]
{rank 0/128} MD step = 413200 step time: 00:00:00.257035 Performance: 24.270 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-11 03:58:34,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413200 82640 90.074 -6941.7 9872.2 -16814 -16814 0.00027382 0.00036193 0.00038097 4.1991e+05 2024-05-11 03:59:01,048 INFO [main.py:798]
{rank 0/128} MD step = 413300 step time: 00:00:00.254480 Performance: 24.272 ns/day 0.989 hours/ns 1.405 steps/s 2024-05-11 03:59:17,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413300 82660 90.887 -6898.5 9961.3 -16860 -16860 0.00015239 0.00022858 0.00028573 4.1998e+05 2024-05-11 03:59:43,151 INFO [main.py:798]
{rank 0/128} MD step = 413400 step time: 00:00:00.256383 Performance: 24.274 ns/day 0.989 hours/ns 1.405 steps/s 2024-05-11 04:00:01,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413400 82680 89.98 -6971.4 9861.9 -16833 -16833 0.00040002 0.00029525 0.00032383 4.2009e+05 2024-05-11 04:00:28,545 INFO [main.py:798]
{rank 0/128} MD step = 413500 step time: 00:00:00.307594 Performance: 24.276 ns/day 0.989 hours/ns 1.405 steps/s 2024-05-11 04:00:38,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 90.404 -6940 9908.4 -16848 -16848 0.00024763 0.00038097 0.00041907 4.2018e+05 2024-05-11 04:01:06,207 INFO [main.py:798]
{rank 0/128} MD step = 413600 step time: 00:00:00.272547 Performance: 24.279 ns/day 0.989 hours/ns 1.405 steps/s 2024-05-11 04:01:17,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413600 82720 89.281 -7162 9785.4 -16947 -16947 0.00036193 0.00022858 0.00040002 4.2028e+05 2024-05-11 04:01:45,310 INFO [main.py:798]
{rank 0/128} MD step = 413700 step time: 00:00:00.271598 Performance: 24.282 ns/day 0.988 hours/ns 1.405 steps/s 2024-05-11 04:01:59,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413700 82740 89.673 -7035.9 9828.3 -16864 -16864 0.00032383 0.00040002 0.0003143 4.2036e+05 2024-05-11 04:02:25,746 INFO [main.py:798]
{rank 0/128} MD step = 413800 step time: 00:00:00.297152 Performance: 24.284 ns/day 0.988 hours/ns 1.405 steps/s 2024-05-11 04:02:43,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 89.476 -7188.8 9806.6 -16995 -16995 0.00030954 0.00034288 0.00040955 4.2048e+05 2024-05-11 04:03:10,719 INFO [main.py:798]
{rank 0/128} MD step = 413900 step time: 00:00:00.296764 Performance: 24.287 ns/day 0.988 hours/ns 1.405 steps/s 2024-05-11 04:03:25,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413900 82780 90.008 -7035.8 9865 -16901 -16901 0.00030478 0.00022858 0.00045717 4.2061e+05 2024-05-11 04:03:52,196 INFO [main.py:798]
{rank 0/128} MD step = 414000 step time: 00:00:00.273376 Performance: 24.289 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-11 04:04:07,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 90.51 -7006.9 9920 -16927 -16927 0.00038097 0.00026668 0.00038097 4.2069e+05 2024-05-11 04:04:33,107 INFO [main.py:798]
{rank 0/128} MD step = 414100 step time: 00:00:00.269011 Performance: 24.291 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-11 04:04:46,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414100 82820 91.193 -7130.3 9994.9 -17125 -17125 0.00032383 0.00025716 0.00057146 4.2076e+05 2024-05-11 04:05:13,371 INFO [main.py:798]
{rank 0/128} MD step = 414200 step time: 00:00:00.296079 Performance: 24.294 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-11 04:05:24,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414200 82840 90 -7191.7 9864.1 -17056 -17056 0.00045717 0.00022858 0.00038097 4.2086e+05 2024-05-11 04:05:54,980 INFO [main.py:798]
{rank 0/128} MD step = 414300 step time: 00:00:00.302160 Performance: 24.296 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-11 04:06:07,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414300 82860 90.527 -7062.9 9921.9 -16985 -16985 9.5243e-05 0.00041907 0.00038097 4.2092e+05 2024-05-11 04:06:39,530 INFO [main.py:798]
{rank 0/128} MD step = 414400 step time: 00:00:00.296686 Performance: 24.299 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-11 04:07:02,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 91.003 -6954.5 9974.1 -16929 -16929 0.00030478 0.00038097 0.00028573 4.2102e+05 2024-05-11 04:07:32,172 INFO [main.py:798]
{rank 0/128} MD step = 414500 step time: 00:00:00.298323 Performance: 24.300 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-11 04:07:45,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414500 82900 89.945 -7171.8 9858.1 -17030 -17030 0.00035716 0.00022858 0.00057146 4.2115e+05 2024-05-11 04:08:13,511 INFO [main.py:798]
{rank 0/128} MD step = 414600 step time: 00:00:00.302600 Performance: 24.303 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-11 04:08:24,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414600 82920 89.787 -6983.8 9840.8 -16825 -16825 0.00034288 0.00050479 0.0004286 4.2128e+05 2024-05-11 04:08:51,559 INFO [main.py:798]
{rank 0/128} MD step = 414700 step time: 00:00:00.279198 Performance: 24.305 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-11 04:09:02,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414700 82940 89.314 -7104.2 9788.9 -16893 -16893 0.00022858 0.00029525 0.00038097 4.2137e+05 2024-05-11 04:09:29,491 INFO [main.py:798]
{rank 0/128} MD step = 414800 step time: 00:00:00.272107 Performance: 24.308 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-11 04:09:43,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414800 82960 89.301 -7197.2 9787.5 -16985 -16985 0.00041907 0.00037145 0.00038097 4.2148e+05 2024-05-11 04:10:11,427 INFO [main.py:798]
{rank 0/128} MD step = 414900 step time: 00:00:00.251973 Performance: 24.310 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-11 04:10:27,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 89.575 -7007.5 9817.6 -16825 -16825 0.00022858 0.00041907 0.00030478 4.2157e+05 2024-05-11 04:10:54,703 INFO [main.py:798]
{rank 0/128} MD step = 415000 step time: 00:00:00.256089 Performance: 24.313 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-11 04:11:05,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415000 83000 89.846 -7157.5 9847.3 -17005 -17005 0.00030478 7.6195e-05 0.00052384 4.2163e+05 2024-05-11 04:11:33,641 INFO [main.py:798]
{rank 0/128} MD step = 415100 step time: 00:00:00.254725 Performance: 24.315 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-11 04:11:45,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415100 83020 90.983 -7047.5 9971.8 -17019 -17019 0.0003905 0.00030478 0.00047622 4.2175e+05 2024-05-11 04:12:15,297 INFO [main.py:798]
{rank 0/128} MD step = 415200 step time: 00:00:00.303307 Performance: 24.318 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-11 04:12:26,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415200 83040 89.663 -7122.8 9827.2 -16950 -16950 0.00037145 0.00028573 0.00034288 4.2188e+05 2024-05-11 04:12:54,018 INFO [main.py:798]
{rank 0/128} MD step = 415300 step time: 00:00:00.272531 Performance: 24.320 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-11 04:13:03,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415300 83060 88.529 -7351.5 9702.9 -17054 -17054 0.00026668 0.00024763 0.00036193 4.2195e+05 2024-05-11 04:13:31,535 INFO [main.py:798]
{rank 0/128} MD step = 415400 step time: 00:00:00.271643 Performance: 24.323 ns/day 0.987 hours/ns 1.408 steps/s 2024-05-11 04:13:44,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415400 83080 89.369 -7248.5 9795 -17043 -17043 0.00041907 2.8573e-05 0.00053336 4.2205e+05 2024-05-11 04:14:14,036 INFO [main.py:798]
{rank 0/128} MD step = 415500 step time: 00:00:00.293338 Performance: 24.326 ns/day 0.987 hours/ns 1.408 steps/s 2024-05-11 04:14:38,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 89.343 -7278.4 9792.1 -17070 -17070 0.00020954 0.00022858 0.00031907 4.2216e+05 2024-05-11 04:15:06,828 INFO [main.py:798]
{rank 0/128} MD step = 415600 step time: 00:00:00.249654 Performance: 24.327 ns/day 0.987 hours/ns 1.408 steps/s 2024-05-11 04:15:17,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415600 83120 88.023 -7302 9647.5 -16950 -16950 0.00030478 0.0001762 0.00044288 4.2229e+05 2024-05-11 04:15:46,564 INFO [main.py:798]
{rank 0/128} MD step = 415700 step time: 00:00:00.250231 Performance: 24.330 ns/day 0.986 hours/ns 1.408 steps/s 2024-05-11 04:16:02,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415700 83140 89.532 -7139.5 9812.8 -16952 -16952 0.00045717 0.00034288 0.00049527 4.2237e+05 2024-05-11 04:16:29,713 INFO [main.py:798]
{rank 0/128} MD step = 415800 step time: 00:00:00.249219 Performance: 24.332 ns/day 0.986 hours/ns 1.408 steps/s 2024-05-11 04:16:39,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415800 83160 90.183 -6943.1 9884.2 -16827 -16827 0.00022858 0.00023811 0.00030478 4.2249e+05 2024-05-11 04:17:07,213 INFO [main.py:798]
{rank 0/128} MD step = 415900 step time: 00:00:00.249902 Performance: 24.335 ns/day 0.986 hours/ns 1.408 steps/s 2024-05-11 04:17:18,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415900 83180 88.634 -7268 9714.4 -16982 -16982 0.00026668 0.00026668 0.00044764 4.2257e+05 2024-05-11 04:17:46,074 INFO [main.py:798]
{rank 0/128} MD step = 416000 step time: 00:00:00.250208 Performance: 24.337 ns/day 0.986 hours/ns 1.408 steps/s 2024-05-11 04:17:56,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 89.884 -7143.8 9851.4 -16995 -16995 0.00041907 7.6195e-05 0.00032383 4.2267e+05 2024-05-11 04:18:25,398 INFO [main.py:798]
{rank 0/128} MD step = 416100 step time: 00:00:00.250793 Performance: 24.340 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-11 04:18:36,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416100 83220 91.011 -7044.3 9974.9 -17019 -17019 0.00030478 0.00022858 0.00049527 4.2276e+05 2024-05-11 04:19:04,326 INFO [main.py:798]
{rank 0/128} MD step = 416200 step time: 00:00:00.293549 Performance: 24.343 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-11 04:19:16,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 90.389 -7094.9 9906.7 -17002 -17002 0.00036193 0.00026668 0.00036193 4.2286e+05 2024-05-11 04:19:46,424 INFO [main.py:798]
{rank 0/128} MD step = 416300 step time: 00:00:00.248932 Performance: 24.345 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-11 04:19:57,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 89.287 -7310.7 9786 -17097 -17097 0.00027621 0.00024763 0.00037145 4.2297e+05 2024-05-11 04:20:25,993 INFO [main.py:798]
{rank 0/128} MD step = 416400 step time: 00:00:00.250376 Performance: 24.348 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-11 04:20:36,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416400 83280 91.446 -7285.9 10023 -17309 -17309 0.00036193 0.00026668 0.00053336 4.2301e+05 2024-05-11 04:21:08,226 INFO [main.py:798]
{rank 0/128} MD step = 416500 step time: 00:00:00.253500 Performance: 24.350 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-11 04:21:20,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 90.244 -7138 9890.9 -17029 -17029 0.00036193 0.00022858 0.00030478 4.2313e+05 2024-05-11 04:21:47,592 INFO [main.py:798]
{rank 0/128} MD step = 416600 step time: 00:00:00.254358 Performance: 24.353 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-11 04:21:58,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416600 83320 90.083 -7153 9873.2 -17026 -17026 0.00034288 0.00022858 0.00041907 4.2322e+05 2024-05-11 04:22:38,527 INFO [main.py:798]
{rank 0/128} MD step = 416700 step time: 00:00:00.270731 Performance: 24.354 ns/day 0.985 hours/ns 1.409 steps/s 2024-05-11 04:22:52,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416700 83340 88.358 -7367.1 9684.1 -17051 -17051 0.00048574 0.00026192 0.00041907 4.2329e+05 2024-05-11 04:23:18,807 INFO [main.py:798]
{rank 0/128} MD step = 416800 step time: 00:00:00.254674 Performance: 24.357 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-11 04:23:30,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416800 83360 88.929 -7078.1 9746.7 -16825 -16825 0.00030478 0.00032383 0.00041907 4.2341e+05 2024-05-11 04:24:02,591 INFO [main.py:798]
{rank 0/128} MD step = 416900 step time: 00:00:00.252836 Performance: 24.359 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-11 04:24:13,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 88.727 -7099.2 9724.6 -16824 -16824 0.00030478 0.00024763 0.00030478 4.2353e+05 2024-05-11 04:24:43,522 INFO [main.py:798]
{rank 0/128} MD step = 417000 step time: 00:00:00.257601 Performance: 24.361 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-11 04:24:53,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 88.42 -7345.1 9690.9 -17036 -17036 0.00030478 0.00015239 0.00047622 4.2359e+05 2024-05-11 04:25:21,214 INFO [main.py:798]
{rank 0/128} MD step = 417100 step time: 00:00:00.258484 Performance: 24.364 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-11 04:25:30,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 89.477 -7172 9806.8 -16979 -16979 0.00032383 0.00032383 0.00041907 4.237e+05 2024-05-11 04:25:58,726 INFO [main.py:798]
{rank 0/128} MD step = 417200 step time: 00:00:00.268578 Performance: 24.367 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-11 04:26:17,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417200 83440 88.997 -7204 9754.2 -16958 -16958 0.00030478 0.00030478 0.00036193 4.2379e+05 2024-05-11 04:27:00,340 INFO [main.py:798]
{rank 0/128} MD step = 417300 step time: 00:00:00.256770 Performance: 24.368 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-11 04:27:10,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 90.075 -7269.8 9872.4 -17142 -17142 0.00049527 0.00022858 0.00043812 4.2387e+05 2024-05-11 04:27:37,279 INFO [main.py:798]
{rank 0/128} MD step = 417400 step time: 00:00:00.259806 Performance: 24.371 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-11 04:27:47,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417400 83480 89.09 -7405.7 9764.4 -17170 -17170 0.00022858 0.00034288 0.00034288 4.2397e+05 2024-05-11 04:28:14,329 INFO [main.py:798]
{rank 0/128} MD step = 417500 step time: 00:00:00.254264 Performance: 24.373 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-11 04:28:25,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 89.935 -7286.2 9857 -17143 -17143 0.00041431 0.00034288 0.00034288 4.2407e+05 2024-05-11 04:28:53,839 INFO [main.py:798]
{rank 0/128} MD step = 417600 step time: 00:00:00.252919 Performance: 24.376 ns/day 0.985 hours/ns 1.411 steps/s 2024-05-11 04:29:04,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417600 83520 90.657 -7133 9936.1 -17069 -17069 0.00038097 0.00049527 0.00044764 4.242e+05 2024-05-11 04:29:31,949 INFO [main.py:798]
{rank 0/128} MD step = 417700 step time: 00:00:00.269245 Performance: 24.379 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-11 04:29:53,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417700 83540 89.631 -7366.4 9823.7 -17190 -17190 0.00021906 0.00034288 0.00045717 4.2428e+05 2024-05-11 04:30:20,338 INFO [main.py:798]
{rank 0/128} MD step = 417800 step time: 00:00:00.274480 Performance: 24.380 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-11 04:30:29,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417800 83560 90.129 -7324.5 9878.2 -17203 -17203 0.00040955 0.00030478 0.00041907 4.2434e+05 2024-05-11 04:30:57,367 INFO [main.py:798]
{rank 0/128} MD step = 417900 step time: 00:00:00.273230 Performance: 24.383 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-11 04:31:07,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417900 83580 89.983 -7457.1 9862.3 -17319 -17319 0.00034288 0.0003143 0.00049527 4.2448e+05 2024-05-11 04:31:34,645 INFO [main.py:798]
{rank 0/128} MD step = 418000 step time: 00:00:00.265622 Performance: 24.386 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-11 04:31:45,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 91.396 -7201.4 10017 -17218 -17218 0.00013334 0.00038097 0.00051431 4.2458e+05 2024-05-11 04:32:13,275 INFO [main.py:798]
{rank 0/128} MD step = 418100 step time: 00:00:00.300502 Performance: 24.389 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-11 04:32:24,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 91.244 -7252.6 10000 -17253 -17253 0.00013334 0.00017144 0.00032383 4.247e+05 2024-05-11 04:32:53,855 INFO [main.py:798]
{rank 0/128} MD step = 418200 step time: 00:00:00.267393 Performance: 24.391 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-11 04:33:06,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418200 83640 89.406 -7575.3 9799 -17374 -17374 0.00040955 0.00022858 0.00043812 4.2479e+05 2024-05-11 04:33:35,408 INFO [main.py:798]
{rank 0/128} MD step = 418300 step time: 00:00:00.297022 Performance: 24.394 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-11 04:33:48,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 90.44 -7298.5 9912.3 -17211 -17211 0.00046669 0.00057146 0.00047622 4.2491e+05 2024-05-11 04:34:20,767 INFO [main.py:798]
{rank 0/128} MD step = 418400 step time: 00:00:00.250474 Performance: 24.396 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-11 04:34:42,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418400 83680 89.047 -7544.7 9759.7 -17304 -17304 0.00020954 0.00045717 0.00033335 4.2497e+05 2024-05-11 04:35:09,093 INFO [main.py:798]
{rank 0/128} MD step = 418500 step time: 00:00:00.255477 Performance: 24.398 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-11 04:35:22,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418500 83700 91.428 -7414.2 10021 -17435 -17435 0.00045717 0.00022858 0.00029525 4.2508e+05 2024-05-11 04:35:49,936 INFO [main.py:798]
{rank 0/128} MD step = 418600 step time: 00:00:00.253683 Performance: 24.400 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-11 04:36:00,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418600 83720 90.119 -7484.2 9877.2 -17361 -17361 0.00038097 0.00032383 0.00036193 4.2518e+05 2024-05-11 04:36:28,918 INFO [main.py:798]
{rank 0/128} MD step = 418700 step time: 00:00:00.258966 Performance: 24.403 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-11 04:36:46,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418700 83740 90.741 -7106.3 9945.3 -17052 -17052 0.00030478 0.00030478 0.00030478 4.2531e+05 2024-05-11 04:37:16,336 INFO [main.py:798]
{rank 0/128} MD step = 418800 step time: 00:00:00.254867 Performance: 24.405 ns/day 0.983 hours/ns 1.412 steps/s 2024-05-11 04:37:31,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 89.319 -7392.1 9789.5 -17182 -17182 0.00055241 0.0003143 0.00041907 4.2541e+05 2024-05-11 04:37:58,127 INFO [main.py:798]
{rank 0/128} MD step = 418900 step time: 00:00:00.256495 Performance: 24.407 ns/day 0.983 hours/ns 1.412 steps/s 2024-05-11 04:38:07,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418900 83780 89.674 -7320.6 9828.4 -17149 -17149 0.00047622 0.00038097 0.00028573 4.2549e+05 2024-05-11 04:38:38,719 INFO [main.py:798]
{rank 0/128} MD step = 419000 step time: 00:00:00.272612 Performance: 24.409 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-11 04:38:49,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 90.134 -7415.7 9878.8 -17295 -17295 0.00024763 0.00028573 0.00043812 4.2558e+05 2024-05-11 04:39:16,181 INFO [main.py:798]
{rank 0/128} MD step = 419100 step time: 00:00:00.253354 Performance: 24.412 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-11 04:39:28,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419100 83820 90.682 -7246.2 9938.8 -17185 -17185 0.00055241 0.00026668 0.00034288 4.2569e+05 2024-05-11 04:39:55,117 INFO [main.py:798]
{rank 0/128} MD step = 419200 step time: 00:00:00.255021 Performance: 24.415 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-11 04:40:06,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419200 83840 91.14 -7328.6 9989.1 -17318 -17318 0.00038097 0.00017144 0.00044764 4.2577e+05 2024-05-11 04:40:33,206 INFO [main.py:798]
{rank 0/128} MD step = 419300 step time: 00:00:00.254721 Performance: 24.417 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-11 04:40:44,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419300 83860 89.188 -7511.5 9775.2 -17287 -17287 0.0003524 0.00038097 0.00051431 4.2589e+05 2024-05-11 04:41:14,343 INFO [main.py:798]
{rank 0/128} MD step = 419400 step time: 00:00:00.260829 Performance: 24.420 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-11 04:41:27,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419400 83880 90.38 -7367 9905.8 -17273 -17273 0.00026668 0.00034288 0.00049527 4.2596e+05 2024-05-11 04:41:53,673 INFO [main.py:798]
{rank 0/128} MD step = 419500 step time: 00:00:00.259530 Performance: 24.422 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-11 04:42:06,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 89.509 -7335.7 9810.3 -17146 -17146 0.00034288 0.0003143 0.00034288 4.2609e+05 2024-05-11 04:42:34,343 INFO [main.py:798]
{rank 0/128} MD step = 419600 step time: 00:00:00.265715 Performance: 24.425 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-11 04:42:45,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419600 83920 88.866 -7516.5 9739.8 -17256 -17256 0.00030478 0.00019049 0.00033335 4.2615e+05 2024-05-11 04:43:12,308 INFO [main.py:798]
{rank 0/128} MD step = 419700 step time: 00:00:00.258524 Performance: 24.428 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-11 04:43:22,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419700 83940 90.419 -7301.8 9910 -17212 -17212 0.00036193 0.00020954 0.00038097 4.2625e+05 2024-05-11 04:43:54,749 INFO [main.py:798]
{rank 0/128} MD step = 419800 step time: 00:00:00.256090 Performance: 24.430 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-11 04:44:05,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419800 83960 90.522 -7423.3 9921.4 -17345 -17345 0.00022858 0.00049527 0.00045717 4.2634e+05 2024-05-11 04:44:33,573 INFO [main.py:798]
{rank 0/128} MD step = 419900 step time: 00:00:00.252483 Performance: 24.433 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-11 04:44:51,645 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419900 83980 90.41 -7397.4 9909 -17306 -17306 0.00032383 0.00041907 0.00047622 4.2644e+05 2024-05-11 04:45:17,954 INFO [main.py:798]
{rank 0/128} MD step = 420000 step time: 00:00:00.253678 Performance: 24.435 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-11 04:45:28,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 89.249 -7573.8 9781.8 -17356 -17356 0.00025716 0.00032383 0.00038097 4.2652e+05 2024-05-11 04:45:57,996 INFO [main.py:798]
{rank 0/128} MD step = 420100 step time: 00:00:00.256547 Performance: 24.437 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-11 04:46:08,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420100 84020 89.892 -7444.3 9852.2 -17297 -17297 0.00028573 0.00040002 0.00022858 4.2663e+05 2024-05-11 04:46:42,849 INFO [main.py:798]
{rank 0/128} MD step = 420200 step time: 00:00:00.284923 Performance: 24.439 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-11 04:46:54,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420200 84040 88.383 -7558.5 9686.9 -17245 -17245 0.00036193 0.00018096 0.00049527 4.2671e+05 2024-05-11 04:47:24,215 INFO [main.py:798]
{rank 0/128} MD step = 420300 step time: 00:00:00.297458 Performance: 24.442 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-11 04:47:34,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420300 84060 90.385 -7499.6 9906.4 -17406 -17406 0.00034288 0.00036669 0.00038097 4.2682e+05 2024-05-11 04:48:01,090 INFO [main.py:798]
{rank 0/128} MD step = 420400 step time: 00:00:00.266610 Performance: 24.445 ns/day 0.982 hours/ns 1.415 steps/s 2024-05-11 04:48:12,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420400 84080 88.956 -7598.3 9749.7 -17348 -17348 0.00030478 0.00034288 0.00047622 4.2693e+05 2024-05-11 04:48:39,502 INFO [main.py:798]
{rank 0/128} MD step = 420500 step time: 00:00:00.275822 Performance: 24.447 ns/day 0.982 hours/ns 1.415 steps/s 2024-05-11 04:48:51,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 90.093 -7556.9 9874.3 -17431 -17431 0.00035716 0.00025716 0.00040002 4.2698e+05 2024-05-11 04:49:17,681 INFO [main.py:798]
{rank 0/128} MD step = 420600 step time: 00:00:00.264162 Performance: 24.450 ns/day 0.982 hours/ns 1.415 steps/s 2024-05-11 04:49:27,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420600 84120 89.809 -7519.7 9843.2 -17363 -17363 0.00028573 0.00034288 0.00045717 4.271e+05 2024-05-11 04:49:54,488 INFO [main.py:798]
{rank 0/128} MD step = 420700 step time: 00:00:00.265378 Performance: 24.453 ns/day 0.981 hours/ns 1.415 steps/s 2024-05-11 04:50:04,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 89.802 -7532.2 9842.4 -17375 -17375 0.00030478 0.00024763 0.00034288 4.2719e+05 2024-05-11 04:50:31,692 INFO [main.py:798]
{rank 0/128} MD step = 420800 step time: 00:00:00.267159 Performance: 24.455 ns/day 0.981 hours/ns 1.415 steps/s 2024-05-11 04:50:41,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420800 84160 90.894 -7444.8 9962.1 -17407 -17407 0.00030002 0.00029525 0.00034288 4.2728e+05 2024-05-11 04:51:08,604 INFO [main.py:798]
{rank 0/128} MD step = 420900 step time: 00:00:00.281902 Performance: 24.458 ns/day 0.981 hours/ns 1.415 steps/s 2024-05-11 04:51:18,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420900 84180 90.364 -7583.5 9904.1 -17488 -17488 0.00020954 7.6195e-05 0.00032383 4.2738e+05 2024-05-11 04:51:44,976 INFO [main.py:798]
{rank 0/128} MD step = 421000 step time: 00:00:00.254487 Performance: 24.461 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-11 04:52:03,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 89.888 -7549 9851.8 -17401 -17401 0.00041907 0.00028573 0.00038097 4.2749e+05 2024-05-11 04:52:30,877 INFO [main.py:798]
{rank 0/128} MD step = 421100 step time: 00:00:00.252309 Performance: 24.463 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-11 04:52:41,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421100 84220 90.074 -7617.2 9872.2 -17489 -17489 0.00034288 0.00025716 0.00029764 4.2756e+05 2024-05-11 04:53:11,990 INFO [main.py:798]
{rank 0/128} MD step = 421200 step time: 00:00:00.253593 Performance: 24.466 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-11 04:53:23,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421200 84240 88.473 -7375.4 9696.7 -17072 -17072 0.0002524 0.00026668 0.00043812 4.277e+05 2024-05-11 04:53:50,761 INFO [main.py:798]
{rank 0/128} MD step = 421300 step time: 00:00:00.255902 Performance: 24.468 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-11 04:54:03,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421300 84260 91.742 -7414.9 10055 -17470 -17470 0.00053336 0.00041907 0.00027621 4.2775e+05 2024-05-11 04:54:30,332 INFO [main.py:798]
{rank 0/128} MD step = 421400 step time: 00:00:00.253521 Performance: 24.471 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-11 04:54:43,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 89.883 -7662.8 9851.3 -17514 -17514 0.0004286 0.00041907 0.00038097 4.2784e+05 2024-05-11 04:55:10,056 INFO [main.py:798]
{rank 0/128} MD step = 421500 step time: 00:00:00.256411 Performance: 24.473 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-11 04:55:21,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421500 84300 89.68 -7696 9829.1 -17525 -17525 0.00035716 0.00022382 0.00041907 4.2794e+05 2024-05-11 04:55:49,494 INFO [main.py:798]
{rank 0/128} MD step = 421600 step time: 00:00:00.256241 Performance: 24.476 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-11 04:56:06,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421600 84320 90.005 -7741.9 9864.7 -17607 -17607 0.00030478 0.0003905 0.00045717 4.2803e+05 2024-05-11 04:56:34,686 INFO [main.py:798]
{rank 0/128} MD step = 421700 step time: 00:00:00.253030 Performance: 24.478 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-11 04:56:49,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 89.987 -7632 9862.6 -17495 -17495 0.00030478 0.00026668 0.00045717 4.2813e+05 2024-05-11 04:57:17,864 INFO [main.py:798]
{rank 0/128} MD step = 421800 step time: 00:00:00.302596 Performance: 24.480 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-11 04:57:30,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421800 84360 89.794 -7633.5 9841.5 -17475 -17475 0.00050479 0.00020954 0.0004286 4.2823e+05 2024-05-11 04:57:57,001 INFO [main.py:798]
{rank 0/128} MD step = 421900 step time: 00:00:00.281189 Performance: 24.483 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-11 04:58:08,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421900 84380 91.076 -7496.1 9982.1 -17478 -17478 0.00032383 0.00022858 0.00057146 4.2833e+05 2024-05-11 04:58:35,187 INFO [main.py:798]
{rank 0/128} MD step = 422000 step time: 00:00:00.297184 Performance: 24.485 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-11 04:58:47,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 91.356 -7518.6 10013 -17531 -17531 0.00037145 0.00029525 0.00062861 4.2841e+05 2024-05-11 04:59:14,270 INFO [main.py:798]
{rank 0/128} MD step = 422100 step time: 00:00:00.267786 Performance: 24.488 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-11 04:59:25,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422100 84420 89.845 -7656.4 9847.2 -17504 -17504 0.0003143 0.00030478 0.00053336 4.2851e+05 2024-05-11 04:59:51,822 INFO [main.py:798]
{rank 0/128} MD step = 422200 step time: 00:00:00.270741 Performance: 24.491 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-11 05:00:05,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422200 84440 89.694 -7503.4 9830.6 -17334 -17334 0.00015239 0.0003905 0.00026668 4.2862e+05 2024-05-11 05:00:33,115 INFO [main.py:798]
{rank 0/128} MD step = 422300 step time: 00:00:00.299929 Performance: 24.493 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-11 05:00:57,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422300 84460 89.697 -7590.5 9830.9 -17421 -17421 0.00013334 0.00028573 0.00053336 4.2871e+05 2024-05-11 05:01:25,798 INFO [main.py:798]
{rank 0/128} MD step = 422400 step time: 00:00:00.302452 Performance: 24.495 ns/day 0.980 hours/ns 1.418 steps/s 2024-05-11 05:01:36,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422400 84480 90.044 -7594.5 9868.9 -17463 -17463 0.00015239 0.00036193 0.00047622 4.2881e+05 2024-05-11 05:02:05,431 INFO [main.py:798]
{rank 0/128} MD step = 422500 step time: 00:00:00.298383 Performance: 24.497 ns/day 0.980 hours/ns 1.418 steps/s 2024-05-11 05:02:16,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 89.939 -7609 9857.4 -17466 -17466 0.00030478 0.00030478 0.00047622 4.2892e+05 2024-05-11 05:02:43,544 INFO [main.py:798]
{rank 0/128} MD step = 422600 step time: 00:00:00.294879 Performance: 24.500 ns/day 0.980 hours/ns 1.418 steps/s 2024-05-11 05:02:54,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422600 84520 89.691 -7594.9 9830.3 -17425 -17425 0.00028573 0.00030478 0.00045717 4.2902e+05 2024-05-11 05:03:56,681 INFO [main.py:798]
{rank 0/128} MD step = 422700 step time: 00:00:00.295631 Performance: 24.500 ns/day 0.980 hours/ns 1.418 steps/s 2024-05-11 05:04:08,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 90.591 -7602.7 9928.9 -17532 -17532 0.0003524 0.00024763 0.00045717 4.2911e+05 2024-05-11 05:04:35,485 INFO [main.py:798]
{rank 0/128} MD step = 422800 step time: 00:00:00.274789 Performance: 24.502 ns/day 0.980 hours/ns 1.418 steps/s 2024-05-11 05:04:46,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422800 84560 91.343 -7374.9 10011 -17386 -17386 0.00040002 0.00034288 0.00036669 4.2924e+05 2024-05-11 05:05:15,307 INFO [main.py:798]
{rank 0/128} MD step = 422900 step time: 00:00:00.299937 Performance: 24.505 ns/day 0.979 hours/ns 1.418 steps/s 2024-05-11 05:05:34,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422900 84580 89.74 -7698.2 9835.6 -17534 -17534 0.00034288 0.00029049 0.00015239 4.2934e+05 2024-05-11 05:06:08,248 INFO [main.py:798]
{rank 0/128} MD step = 423000 step time: 00:00:00.291434 Performance: 24.506 ns/day 0.979 hours/ns 1.418 steps/s 2024-05-11 05:06:21,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 90.399 -7552.7 9907.8 -17460 -17460 0.00020001 0.00038097 0.00041907 4.2944e+05 2024-05-11 05:06:50,364 INFO [main.py:798]
{rank 0/128} MD step = 423100 step time: 00:00:00.264369 Performance: 24.508 ns/day 0.979 hours/ns 1.418 steps/s 2024-05-11 05:07:09,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423100 84620 90.252 -7542.4 9891.7 -17434 -17434 0.00026668 0.00034288 0.00032383 4.2954e+05 2024-05-11 05:07:40,698 INFO [main.py:798]
{rank 0/128} MD step = 423200 step time: 00:00:00.293061 Performance: 24.510 ns/day 0.979 hours/ns 1.418 steps/s 2024-05-11 05:07:52,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 90.232 -7644 9889.6 -17534 -17534 0.00038097 0.00036193 0.00041907 4.2964e+05 2024-05-11 05:08:19,677 INFO [main.py:798]
{rank 0/128} MD step = 423300 step time: 00:00:00.272166 Performance: 24.513 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-11 05:08:33,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423300 84660 89.958 -7564.4 9859.5 -17424 -17424 0.00028573 0.00029525 0.00038097 4.2976e+05 2024-05-11 05:09:01,106 INFO [main.py:798]
{rank 0/128} MD step = 423400 step time: 00:00:00.250048 Performance: 24.515 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-11 05:09:14,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423400 84680 91.668 -7591.4 10047 -17638 -17638 0.00032383 0.00024763 0.00045717 4.2983e+05 2024-05-11 05:09:41,824 INFO [main.py:798]
{rank 0/128} MD step = 423500 step time: 00:00:00.251195 Performance: 24.518 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-11 05:09:52,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423500 84700 90.858 -7433.5 9958.1 -17392 -17392 0.00034288 0.00011429 0.00045717 4.2994e+05 2024-05-11 05:10:21,383 INFO [main.py:798]
{rank 0/128} MD step = 423600 step time: 00:00:00.251513 Performance: 24.520 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-11 05:10:33,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 90.514 -7441.2 9920.4 -17362 -17362 0.00045717 0.00028573 0.00045717 4.3004e+05 2024-05-11 05:11:02,795 INFO [main.py:798]
{rank 0/128} MD step = 423700 step time: 00:00:00.250583 Performance: 24.522 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-11 05:11:10,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 89.7 -7483.8 9831.2 -17315 -17315 0.00022858 0.00045717 0.00028573 4.3012e+05 2024-05-11 05:11:40,612 INFO [main.py:798]
{rank 0/128} MD step = 423800 step time: 00:00:00.249409 Performance: 24.525 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-11 05:12:18,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423800 84760 88.719 -7579.2 9723.7 -17303 -17303 0.00021906 0.00055241 0.00046669 4.302e+05 2024-05-11 05:12:44,194 INFO [main.py:798]
{rank 0/128} MD step = 423900 step time: 00:00:00.320850 Performance: 24.526 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-11 05:13:02,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423900 84780 89.673 -7352.1 9828.2 -17180 -17180 0.00032383 0.00055717 0.00034288 4.303e+05 2024-05-11 05:13:31,565 INFO [main.py:798]
{rank 0/128} MD step = 424000 step time: 00:00:00.292301 Performance: 24.528 ns/day 0.978 hours/ns 1.419 steps/s 2024-05-11 05:13:46,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424000 84800 90.987 -7278.9 9972.3 -17251 -17251 0.00041431 0.00030478 0.00049527 4.3039e+05 2024-05-11 05:14:19,925 INFO [main.py:798]
{rank 0/128} MD step = 424100 step time: 00:00:00.295624 Performance: 24.529 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-11 05:14:46,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424100 84820 90.011 -7461.6 9865.3 -17327 -17327 0.00038097 0.00040002 0.00048574 4.305e+05 2024-05-11 05:15:14,740 INFO [main.py:798]
{rank 0/128} MD step = 424200 step time: 00:00:00.271175 Performance: 24.531 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-11 05:15:25,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424200 84840 91.018 -7404.6 9975.7 -17380 -17380 7.6195e-05 0.00049527 0.00053336 4.3058e+05 2024-05-11 05:15:53,880 INFO [main.py:798]
{rank 0/128} MD step = 424300 step time: 00:00:00.294322 Performance: 24.533 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-11 05:16:07,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424300 84860 91.401 -7443.2 10018 -17461 -17461 0.00030478 0.00020001 0.00044764 4.3066e+05 2024-05-11 05:16:40,002 INFO [main.py:798]
{rank 0/128} MD step = 424400 step time: 00:00:00.297886 Performance: 24.535 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-11 05:16:52,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424400 84880 89.929 -7592.6 9856.3 -17449 -17449 0.00030478 0.00032383 0.00032383 4.3078e+05 2024-05-11 05:17:19,814 INFO [main.py:798]
{rank 0/128} MD step = 424500 step time: 00:00:00.265503 Performance: 24.538 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-11 05:17:31,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 89.251 -7648.1 9782.1 -17430 -17430 0.00032383 0.00034288 0.00047622 4.3086e+05 2024-05-11 05:18:01,306 INFO [main.py:798]
{rank 0/128} MD step = 424600 step time: 00:00:00.273057 Performance: 24.540 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-11 05:18:12,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424600 84920 89.925 -7547.6 9855.9 -17404 -17404 0.00038097 0.00026668 0.00024763 4.3095e+05 2024-05-11 05:18:39,542 INFO [main.py:798]
{rank 0/128} MD step = 424700 step time: 00:00:00.277452 Performance: 24.543 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-11 05:18:46,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424700 84940 90.345 -7588 9901.9 -17490 -17490 0.00037145 0.00030478 0.00032383 4.3103e+05 2024-05-11 05:19:21,046 INFO [main.py:798]
{rank 0/128} MD step = 424800 step time: 00:00:00.296584 Performance: 24.545 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-11 05:19:32,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 90.671 -7639 9937.6 -17577 -17577 0.00031907 0.0003143 0.00022858 4.3111e+05 2024-05-11 05:20:01,030 INFO [main.py:798]
{rank 0/128} MD step = 424900 step time: 00:00:00.265975 Performance: 24.548 ns/day 0.978 hours/ns 1.421 steps/s 2024-05-11 05:20:11,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424900 84980 90.492 -7872.1 9918.1 -17790 -17790 0.00030954 0.00013334 0.00040478 4.3121e+05 2024-05-11 05:20:39,153 INFO [main.py:798]
{rank 0/128} MD step = 425000 step time: 00:00:00.274906 Performance: 24.550 ns/day 0.978 hours/ns 1.421 steps/s 2024-05-11 05:20:50,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 89.795 -7847.9 9841.6 -17689 -17689 0.0003143 0.00045717 0.0003524 4.3131e+05 2024-05-11 05:21:19,241 INFO [main.py:798]
{rank 0/128} MD step = 425100 step time: 00:00:00.250381 Performance: 24.553 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-11 05:21:29,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425100 85020 89.61 -7861.1 9821.3 -17682 -17682 0.00047622 0.00030478 0.00036193 4.3143e+05 2024-05-11 05:21:59,737 INFO [main.py:798]
{rank 0/128} MD step = 425200 step time: 00:00:00.249405 Performance: 24.555 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-11 05:22:11,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425200 85040 89.99 -7837.1 9863 -17700 -17700 0.00038097 0.00045717 0.00045717 4.3152e+05 2024-05-11 05:22:44,891 INFO [main.py:798]
{rank 0/128} MD step = 425300 step time: 00:00:00.249477 Performance: 24.557 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-11 05:22:56,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425300 85060 89.448 -8037.9 9803.6 -17842 -17842 0.00030478 0.00030478 0.00038097 4.3164e+05 2024-05-11 05:23:23,392 INFO [main.py:798]
{rank 0/128} MD step = 425400 step time: 00:00:00.249545 Performance: 24.560 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-11 05:23:33,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 90.446 -7998 9913 -17911 -17911 0.00030478 0.00034288 0.00045717 4.3175e+05 2024-05-11 05:24:02,594 INFO [main.py:798]
{rank 0/128} MD step = 425500 step time: 00:00:00.268747 Performance: 24.562 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-11 05:24:16,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 89.661 -7990 9827 -17817 -17817 0.00030478 0.00042383 0.00041907 4.3184e+05 2024-05-11 05:24:48,424 INFO [main.py:798]
{rank 0/128} MD step = 425600 step time: 00:00:00.256347 Performance: 24.565 ns/day 0.977 hours/ns 1.422 steps/s 2024-05-11 05:24:58,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425600 85120 89.78 -7816.5 9840 -17657 -17657 0.00032383 0.00025716 0.00026668 4.3196e+05 2024-05-11 05:25:25,488 INFO [main.py:798]
{rank 0/128} MD step = 425700 step time: 00:00:00.250771 Performance: 24.567 ns/day 0.977 hours/ns 1.422 steps/s 2024-05-11 05:25:33,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425700 85140 89.042 -8071.5 9759.1 -17831 -17831 0.00046669 0.0003524 0.00036193 4.3204e+05 2024-05-11 05:26:04,846 INFO [main.py:798]
{rank 0/128} MD step = 425800 step time: 00:00:00.259863 Performance: 24.570 ns/day 0.977 hours/ns 1.422 steps/s 2024-05-11 05:26:14,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 91.174 -7730.5 9992.8 -17723 -17723 0.00022858 0.00030478 0.00049527 4.3217e+05 2024-05-11 05:26:45,201 INFO [main.py:798]
{rank 0/128} MD step = 425900 step time: 00:00:00.255083 Performance: 24.572 ns/day 0.977 hours/ns 1.422 steps/s 2024-05-11 05:26:58,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425900 85180 91.015 -7790.5 9975.3 -17766 -17766 0.00045717 0.00034288 0.00034288 4.3228e+05 2024-05-11 05:27:26,995 INFO [main.py:798]
{rank 0/128} MD step = 426000 step time: 00:00:00.255373 Performance: 24.575 ns/day 0.977 hours/ns 1.422 steps/s 2024-05-11 05:27:39,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426000 85200 90.023 -7965.5 9866.7 -17832 -17832 0.00033811 0.00025716 0.00043812 4.3235e+05 2024-05-11 05:28:06,619 INFO [main.py:798]
{rank 0/128} MD step = 426100 step time: 00:00:00.254831 Performance: 24.577 ns/day 0.977 hours/ns 1.422 steps/s 2024-05-11 05:28:19,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 90.317 -7733.6 9898.9 -17632 -17632 0.00034288 0.00036193 0.00041907 4.3248e+05 2024-05-11 05:28:48,153 INFO [main.py:798]
{rank 0/128} MD step = 426200 step time: 00:00:00.452922 Performance: 24.579 ns/day 0.976 hours/ns 1.422 steps/s 2024-05-11 05:29:02,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426200 85240 90.21 -7669.1 9887.1 -17556 -17556 0.00022382 0.00041907 0.00043812 4.3258e+05 2024-05-11 05:29:30,896 INFO [main.py:798]
{rank 0/128} MD step = 426300 step time: 00:00:00.256853 Performance: 24.582 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-11 05:29:45,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426300 85260 89.9 -7765.5 9853.1 -17619 -17619 0.00024763 0.00047622 0.00038097 4.3267e+05 2024-05-11 05:30:12,668 INFO [main.py:798]
{rank 0/128} MD step = 426400 step time: 00:00:00.256626 Performance: 24.584 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-11 05:30:23,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426400 85280 90.915 -7837 9964.4 -17801 -17801 0.00029049 0.00020954 0.00051431 4.3275e+05 2024-05-11 05:30:51,089 INFO [main.py:798]
{rank 0/128} MD step = 426500 step time: 00:00:00.254279 Performance: 24.587 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-11 05:31:13,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 89.165 -7947.1 9772.6 -17720 -17720 0.00018096 0.00027621 0.00045717 4.3286e+05 2024-05-11 05:31:40,125 INFO [main.py:798]
{rank 0/128} MD step = 426600 step time: 00:00:00.273359 Performance: 24.588 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-11 05:31:50,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426600 85320 91.505 -7813.1 10029 -17842 -17842 0.00053336 0.00019525 0.00051431 4.3294e+05 2024-05-11 05:32:21,167 INFO [main.py:798]
{rank 0/128} MD step = 426700 step time: 00:00:00.266648 Performance: 24.591 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-11 05:32:32,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426700 85340 88.615 -8013.4 9712.3 -17726 -17726 0.00019049 0.00041907 0.00036193 4.3307e+05 2024-05-11 05:33:01,870 INFO [main.py:798]
{rank 0/128} MD step = 426800 step time: 00:00:00.303004 Performance: 24.593 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-11 05:33:13,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426800 85360 87.414 -7989.9 9580.7 -17571 -17571 0.00022858 0.00027144 0.00032383 4.332e+05 2024-05-11 05:33:39,741 INFO [main.py:798]
{rank 0/128} MD step = 426900 step time: 00:00:00.276646 Performance: 24.596 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-11 05:33:50,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426900 85380 90.205 -7847.1 9886.5 -17734 -17734 0.00022858 0.00030478 0.00032383 4.3331e+05 2024-05-11 05:34:28,564 INFO [main.py:798]
{rank 0/128} MD step = 427000 step time: 00:00:00.308099 Performance: 24.598 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-11 05:34:43,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 89.253 -7952.6 9782.2 -17735 -17735 0.00030478 0.00026668 0.00037145 4.334e+05 2024-05-11 05:35:09,692 INFO [main.py:798]
{rank 0/128} MD step = 427100 step time: 00:00:00.277101 Performance: 24.600 ns/day 0.976 hours/ns 1.424 steps/s 2024-05-11 05:35:26,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427100 85420 89.026 -7798.5 9757.4 -17556 -17556 0.00030478 0.00019049 0.00055241 4.3351e+05 2024-05-11 05:35:54,630 INFO [main.py:798]
{rank 0/128} MD step = 427200 step time: 00:00:00.292846 Performance: 24.602 ns/day 0.976 hours/ns 1.424 steps/s 2024-05-11 05:36:20,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427200 85440 90.059 -7688.7 9870.6 -17559 -17559 0.00011429 0.00040002 0.00041907 4.3355e+05 2024-05-11 05:36:50,349 INFO [main.py:798]
{rank 0/128} MD step = 427300 step time: 00:00:00.249656 Performance: 24.603 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-11 05:37:15,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 90.212 -7647.9 9887.4 -17535 -17535 0.00023811 0.00032383 0.00037621 4.3369e+05 2024-05-11 05:37:43,473 INFO [main.py:798]
{rank 0/128} MD step = 427400 step time: 00:00:00.292363 Performance: 24.605 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-11 05:37:53,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 89.818 -7781.9 9844.2 -17626 -17626 0.00049527 0.00030478 0.00028573 4.3379e+05 2024-05-11 05:38:21,234 INFO [main.py:798]
{rank 0/128} MD step = 427500 step time: 00:00:00.261816 Performance: 24.607 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-11 05:38:45,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 91.225 -7662.3 9998.3 -17661 -17661 0.00030478 0.00028573 0.00038097 4.3389e+05 2024-05-11 05:39:13,652 INFO [main.py:798]
{rank 0/128} MD step = 427600 step time: 00:00:00.270115 Performance: 24.609 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-11 05:39:25,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 89.573 -7692.6 9817.3 -17510 -17510 0.00030478 0.00043812 0.00043812 4.3402e+05 2024-05-11 05:39:53,088 INFO [main.py:798]
{rank 0/128} MD step = 427700 step time: 00:00:00.265297 Performance: 24.611 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-11 05:40:05,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427700 85540 90.404 -7815.7 9908.4 -17724 -17724 0.00049527 0.00019049 0.00028573 4.3408e+05 2024-05-11 05:40:33,263 INFO [main.py:798]
{rank 0/128} MD step = 427800 step time: 00:00:00.269240 Performance: 24.614 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-11 05:40:45,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427800 85560 90.41 -7654.8 9909.1 -17564 -17564 0.00016191 0.00040002 0.00053336 4.342e+05 2024-05-11 05:41:14,658 INFO [main.py:798]
{rank 0/128} MD step = 427900 step time: 00:00:00.303710 Performance: 24.616 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-11 05:41:27,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427900 85580 90.508 -7646.9 9919.8 -17567 -17567 0.00041907 0.00038097 0.0003905 4.3429e+05 2024-05-11 05:41:54,488 INFO [main.py:798]
{rank 0/128} MD step = 428000 step time: 00:00:00.267371 Performance: 24.619 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-11 05:42:05,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 89.971 -8134.5 9860.9 -17995 -17995 0.0004905 0.00030478 0.00037145 4.3435e+05 2024-05-11 05:42:34,533 INFO [main.py:798]
{rank 0/128} MD step = 428100 step time: 00:00:00.256275 Performance: 24.621 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-11 05:42:45,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428100 85620 89.82 -8066.6 9844.4 -17911 -17911 0.00043812 0.00030478 0.00049527 4.3445e+05 2024-05-11 05:43:15,320 INFO [main.py:798]
{rank 0/128} MD step = 428200 step time: 00:00:00.257296 Performance: 24.624 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-11 05:43:29,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 89.944 -8199.9 9857.9 -18058 -18058 0.00026668 0.00026668 0.00045717 4.3453e+05 2024-05-11 05:43:56,315 INFO [main.py:798]
{rank 0/128} MD step = 428300 step time: 00:00:00.259271 Performance: 24.626 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-11 05:44:08,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428300 85660 89.98 -8082.9 9861.9 -17945 -17945 0.00038097 0.00026668 0.00030478 4.3464e+05 2024-05-11 05:44:41,103 INFO [main.py:798]
{rank 0/128} MD step = 428400 step time: 00:00:00.254313 Performance: 24.628 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-11 05:44:55,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428400 85680 91.423 -7939.2 10020 -17959 -17959 0.00030478 0.00040002 0.00032383 4.3472e+05 2024-05-11 05:45:21,774 INFO [main.py:798]
{rank 0/128} MD step = 428500 step time: 00:00:00.285598 Performance: 24.630 ns/day 0.974 hours/ns 1.425 steps/s 2024-05-11 05:46:16,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428500 85700 90.558 -8065.8 9925.3 -17991 -17991 0.00026668 0.00052384 0.00038097 4.3481e+05 2024-05-11 05:46:44,225 INFO [main.py:798]
{rank 0/128} MD step = 428600 step time: 00:00:00.268085 Performance: 24.629 ns/day 0.974 hours/ns 1.425 steps/s 2024-05-11 05:46:55,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 89.024 -8328.4 9757.2 -18086 -18086 0.0003143 0.00034288 0.00051431 4.3491e+05 2024-05-11 05:47:22,231 INFO [main.py:798]
{rank 0/128} MD step = 428700 step time: 00:00:00.269079 Performance: 24.632 ns/day 0.974 hours/ns 1.425 steps/s 2024-05-11 05:47:36,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428700 85740 91.034 -8041.1 9977.4 -18019 -18019 0.00030478 0.00015239 0.00045717 4.3504e+05 2024-05-11 05:48:03,385 INFO [main.py:798]
{rank 0/128} MD step = 428800 step time: 00:00:00.272046 Performance: 24.634 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-11 05:48:23,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428800 85760 90.819 -8018.5 9953.8 -17972 -17972 0.00051431 0.00025716 0.00038097 4.3512e+05 2024-05-11 05:48:51,251 INFO [main.py:798]
{rank 0/128} MD step = 428900 step time: 00:00:00.269822 Performance: 24.636 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-11 05:49:08,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428900 85780 90.274 -8077.9 9894.2 -17972 -17972 0.00021906 0.00013334 0.00040002 4.3522e+05 2024-05-11 05:49:35,223 INFO [main.py:798]
{rank 0/128} MD step = 429000 step time: 00:00:00.267394 Performance: 24.638 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-11 05:49:46,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429000 85800 90.263 -8000.9 9892.9 -17894 -17894 0.00025716 0.00025716 0.00049527 4.3534e+05 2024-05-11 05:50:15,601 INFO [main.py:798]
{rank 0/128} MD step = 429100 step time: 00:00:00.292721 Performance: 24.641 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-11 05:50:28,356 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429100 85820 89.266 -8217.8 9783.7 -18002 -18002 0.00034288 0.00024763 0.00038097 4.3544e+05 2024-05-11 05:50:55,265 INFO [main.py:798]
{rank 0/128} MD step = 429200 step time: 00:00:00.250230 Performance: 24.643 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-11 05:51:07,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429200 85840 87.79 -8536.5 9621.9 -18158 -18158 0.00019049 0.00036193 0.00049527 4.3556e+05 2024-05-11 05:51:34,090 INFO [main.py:798]
{rank 0/128} MD step = 429300 step time: 00:00:00.250386 Performance: 24.646 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-11 05:51:45,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429300 85860 89.935 -8318.9 9857 -18176 -18176 0.00041907 0.00026668 0.00049527 4.3568e+05 2024-05-11 05:52:14,104 INFO [main.py:798]
{rank 0/128} MD step = 429400 step time: 00:00:00.250631 Performance: 24.648 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-11 05:52:24,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429400 85880 89.924 -8276.3 9855.7 -18132 -18132 0.00022858 0.00030478 0.00018096 4.358e+05 2024-05-11 05:52:57,587 INFO [main.py:798]
{rank 0/128} MD step = 429500 step time: 00:00:00.250499 Performance: 24.651 ns/day 0.974 hours/ns 1.427 steps/s 2024-05-11 05:53:14,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 89.709 -8327 9832.2 -18159 -18159 0.00026668 0.00020001 0.00026668 4.359e+05 2024-05-11 05:53:41,525 INFO [main.py:798]
{rank 0/128} MD step = 429600 step time: 00:00:00.249315 Performance: 24.653 ns/day 0.974 hours/ns 1.427 steps/s 2024-05-11 05:53:54,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429600 85920 89.166 -8354.4 9772.7 -18127 -18127 0.00027621 0.00038097 0.00057146 4.3601e+05 2024-05-11 05:54:21,584 INFO [main.py:798]
{rank 0/128} MD step = 429700 step time: 00:00:00.250099 Performance: 24.655 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-11 05:54:33,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429700 85940 90.131 -8445.1 9878.5 -18324 -18324 0.0003905 0.0003524 0.0003905 4.3611e+05 2024-05-11 05:55:03,954 INFO [main.py:798]
{rank 0/128} MD step = 429800 step time: 00:00:00.250691 Performance: 24.657 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-11 05:55:12,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 91.038 -8226.1 9977.9 -18204 -18204 0.00023335 0.00028573 0.00028573 4.3624e+05 2024-05-11 05:55:42,842 INFO [main.py:798]
{rank 0/128} MD step = 429900 step time: 00:00:00.250828 Performance: 24.660 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-11 05:55:55,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429900 85980 89.927 -8481.8 9856.1 -18338 -18338 0.00045717 0.00034288 0.00043812 4.3631e+05 2024-05-11 05:56:22,605 INFO [main.py:798]
{rank 0/128} MD step = 430000 step time: 00:00:00.249851 Performance: 24.662 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-11 05:56:33,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 89.709 -8565 9832.2 -18397 -18397 0.00049527 0.00028573 0.00030478 4.3641e+05 2024-05-11 05:57:01,096 INFO [main.py:798]
{rank 0/128} MD step = 430100 step time: 00:00:00.250247 Performance: 24.665 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-11 05:57:13,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430100 86020 89.275 -8606.1 9784.7 -18391 -18391 0.00028573 0.00030478 0.00032383 4.365e+05 2024-05-11 05:57:39,949 INFO [main.py:798]
{rank 0/128} MD step = 430200 step time: 00:00:00.256517 Performance: 24.668 ns/day 0.973 hours/ns 1.428 steps/s 2024-05-11 05:57:51,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 89.393 -8511.4 9797.6 -18309 -18309 0.00030478 0.00028573 0.00033335 4.3659e+05 2024-05-11 05:58:17,923 INFO [main.py:798]
{rank 0/128} MD step = 430300 step time: 00:00:00.252038 Performance: 24.670 ns/day 0.973 hours/ns 1.428 steps/s 2024-05-11 05:58:29,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430300 86060 89.605 -8434.8 9820.8 -18256 -18256 0.00022858 0.00028573 0.00040002 4.3672e+05 2024-05-11 05:58:56,505 INFO [main.py:798]
{rank 0/128} MD step = 430400 step time: 00:00:00.252186 Performance: 24.673 ns/day 0.973 hours/ns 1.428 steps/s 2024-05-11 05:59:08,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430400 86080 88.734 -8607.5 9725.3 -18333 -18333 0.00017144 2.8573e-05 0.0002524 4.3682e+05 2024-05-11 05:59:35,293 INFO [main.py:798]
{rank 0/128} MD step = 430500 step time: 00:00:00.252178 Performance: 24.675 ns/day 0.973 hours/ns 1.428 steps/s 2024-05-11 05:59:47,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 89.837 -8589.5 9846.3 -18436 -18436 0.00022858 0.00040955 0.00038097 4.3693e+05 2024-05-11 06:00:14,019 INFO [main.py:798]
{rank 0/128} MD step = 430600 step time: 00:00:00.249508 Performance: 24.678 ns/day 0.973 hours/ns 1.428 steps/s 2024-05-11 06:00:25,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430600 86120 90.133 -8465.3 9878.6 -18344 -18344 0.0003524 0.00020001 0.00032383 4.3704e+05 2024-05-11 06:00:53,055 INFO [main.py:798]
{rank 0/128} MD step = 430700 step time: 00:00:00.249804 Performance: 24.680 ns/day 0.972 hours/ns 1.428 steps/s 2024-05-11 06:01:11,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430700 86140 88.789 -8675.4 9731.4 -18407 -18407 0.00040002 0.00023811 0.00030478 4.3715e+05 2024-05-11 06:01:38,016 INFO [main.py:798]
{rank 0/128} MD step = 430800 step time: 00:00:00.268801 Performance: 24.682 ns/day 0.972 hours/ns 1.428 steps/s 2024-05-11 06:01:49,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430800 86160 90.496 -8581.6 9918.5 -18500 -18500 0.00026668 0.00038097 0.00026668 4.3725e+05 2024-05-11 06:02:19,109 INFO [main.py:798]
{rank 0/128} MD step = 430900 step time: 00:00:00.294563 Performance: 24.685 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-11 06:02:29,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430900 86180 88.346 -8823.1 9682.8 -18506 -18506 0.00034288 0.00040002 0.00029525 4.3736e+05 2024-05-11 06:02:57,989 INFO [main.py:798]
{rank 0/128} MD step = 431000 step time: 00:00:00.294468 Performance: 24.687 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-11 06:03:08,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 89.603 -8582.3 9820.7 -18403 -18403 0.00028573 0.00033335 0.00053336 4.3747e+05 2024-05-11 06:03:35,661 INFO [main.py:798]
{rank 0/128} MD step = 431100 step time: 00:00:00.300958 Performance: 24.690 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-11 06:03:46,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431100 86220 90.69 -8484.6 9939.8 -18424 -18424 0.00022858 0.00032859 0.00053336 4.3756e+05 2024-05-11 06:04:12,673 INFO [main.py:798]
{rank 0/128} MD step = 431200 step time: 00:00:00.264288 Performance: 24.693 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-11 06:04:26,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431200 86240 90.279 -8406.1 9894.7 -18301 -18301 0.00034288 0.00038097 0.00045717 4.377e+05 2024-05-11 06:04:56,121 INFO [main.py:798]
{rank 0/128} MD step = 431300 step time: 00:00:00.306185 Performance: 24.695 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-11 06:05:07,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431300 86260 90.05 -8438 9869.6 -18308 -18308 0.00041907 0.00043812 0.00040002 4.3781e+05 2024-05-11 06:05:36,837 INFO [main.py:798]
{rank 0/128} MD step = 431400 step time: 00:00:00.298082 Performance: 24.697 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-11 06:05:48,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431400 86280 90.711 -8343.7 9942.1 -18286 -18286 0.00027621 0.00040002 0.00052384 4.3789e+05 2024-05-11 06:06:14,967 INFO [main.py:798]
{rank 0/128} MD step = 431500 step time: 00:00:00.273692 Performance: 24.700 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-11 06:06:27,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 90.297 -8300.3 9896.7 -18197 -18197 0.00012382 0.00023811 0.0003524 4.38e+05 2024-05-11 06:06:55,629 INFO [main.py:798]
{rank 0/128} MD step = 431600 step time: 00:00:00.296958 Performance: 24.702 ns/day 0.972 hours/ns 1.430 steps/s 2024-05-11 06:07:07,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431600 86320 91.589 -8155.1 10038 -18193 -18193 0.00049527 0.00040955 0.00032859 4.3812e+05 2024-05-11 06:07:33,811 INFO [main.py:798]
{rank 0/128} MD step = 431700 step time: 00:00:00.305202 Performance: 24.705 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-11 06:07:45,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431700 86340 89.021 -8452.8 9756.8 -18210 -18210 0.00019049 0.00047622 0.00040955 4.3822e+05 2024-05-11 06:08:12,078 INFO [main.py:798]
{rank 0/128} MD step = 431800 step time: 00:00:00.273449 Performance: 24.707 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-11 06:08:24,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431800 86360 89.14 -8448.7 9769.9 -18219 -18219 0.00028573 0.00028573 0.00051431 4.3833e+05 2024-05-11 06:08:53,613 INFO [main.py:798]
{rank 0/128} MD step = 431900 step time: 00:00:00.268103 Performance: 24.710 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-11 06:09:09,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431900 86380 90.399 -8356.3 9907.9 -18264 -18264 0.00034288 0.00030478 0.00045717 4.3844e+05 2024-05-11 06:09:36,171 INFO [main.py:798]
{rank 0/128} MD step = 432000 step time: 00:00:00.280711 Performance: 24.712 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-11 06:09:43,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432000 86400 89.082 -8534.8 9763.5 -18298 -18298 0.00019049 0.00036193 0.00041907 4.3854e+05 2024-05-11 06:10:13,468 INFO [main.py:798]
{rank 0/128} MD step = 432100 step time: 00:00:00.267478 Performance: 24.715 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-11 06:10:23,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432100 86420 89.438 -8466.8 9802.5 -18269 -18269 0.00049527 0.00038097 0.00045717 4.3869e+05 2024-05-11 06:10:51,210 INFO [main.py:798]
{rank 0/128} MD step = 432200 step time: 00:00:00.264955 Performance: 24.717 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-11 06:11:03,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432200 86440 90.867 -8253.4 9959.1 -18212 -18212 0.00013334 0.00024763 0.00060956 4.3883e+05 2024-05-11 06:11:29,426 INFO [main.py:798]
{rank 0/128} MD step = 432300 step time: 00:00:00.271590 Performance: 24.720 ns/day 0.971 hours/ns 1.431 steps/s 2024-05-11 06:11:47,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 90.253 -8337.9 9891.8 -18230 -18230 0.00011429 0.00028573 0.00053813 4.3891e+05 2024-05-11 06:12:14,155 INFO [main.py:798]
{rank 0/128} MD step = 432400 step time: 00:00:00.264085 Performance: 24.722 ns/day 0.971 hours/ns 1.431 steps/s 2024-05-11 06:12:25,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 89.684 -8414.2 9829.5 -18244 -18244 0.00032383 0.00040002 0.00045717 4.3901e+05 2024-05-11 06:12:52,589 INFO [main.py:798]
{rank 0/128} MD step = 432500 step time: 00:00:00.266076 Performance: 24.725 ns/day 0.971 hours/ns 1.431 steps/s 2024-05-11 06:13:03,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432500 86500 90.294 -8353.1 9896.4 -18249 -18249 0.00053336 0.00026668 0.0004286 4.3914e+05 2024-05-11 06:13:30,040 INFO [main.py:798]
{rank 0/128} MD step = 432600 step time: 00:00:00.267448 Performance: 24.727 ns/day 0.971 hours/ns 1.431 steps/s 2024-05-11 06:13:40,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432600 86520 89.344 -8264.1 9792.3 -18056 -18056 0.00017144 0.00045717 0.00038097 4.3924e+05 2024-05-11 06:14:07,342 INFO [main.py:798]
{rank 0/128} MD step = 432700 step time: 00:00:00.263746 Performance: 24.730 ns/day 0.970 hours/ns 1.431 steps/s 2024-05-11 06:14:18,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432700 86540 90.111 -8186.3 9876.3 -18063 -18063 0.00030478 1.9049e-05 0.00038097 4.3933e+05 2024-05-11 06:14:49,392 INFO [main.py:798]
{rank 0/128} MD step = 432800 step time: 00:00:00.266172 Performance: 24.732 ns/day 0.970 hours/ns 1.431 steps/s 2024-05-11 06:14:59,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432800 86560 89.824 -8248 9844.9 -18093 -18093 0.00038097 1.9049e-05 0.00041907 4.3945e+05 2024-05-11 06:15:29,790 INFO [main.py:798]
{rank 0/128} MD step = 432900 step time: 00:00:00.296482 Performance: 24.735 ns/day 0.970 hours/ns 1.431 steps/s 2024-05-11 06:15:41,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 89.399 -8360.2 9798.3 -18158 -18158 0.00036193 0.00026668 0.00043812 4.3953e+05 2024-05-11 06:16:08,344 INFO [main.py:798]
{rank 0/128} MD step = 433000 step time: 00:00:00.302759 Performance: 24.737 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-11 06:16:18,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 89.624 -8325.3 9822.9 -18148 -18148 0.00036193 0.00043812 0.0004286 4.3962e+05 2024-05-11 06:16:45,681 INFO [main.py:798]
{rank 0/128} MD step = 433100 step time: 00:00:00.267691 Performance: 24.740 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-11 06:16:58,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433100 86620 90.002 -8442 9864.3 -18306 -18306 0.0003905 0.00030478 0.00049527 4.3976e+05 2024-05-11 06:17:25,889 INFO [main.py:798]
{rank 0/128} MD step = 433200 step time: 00:00:00.273363 Performance: 24.742 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-11 06:17:36,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 90.308 -8413.6 9897.9 -18312 -18312 0.00030002 0.00034288 0.00036193 4.3985e+05 2024-05-11 06:18:03,152 INFO [main.py:798]
{rank 0/128} MD step = 433300 step time: 00:00:00.267468 Performance: 24.745 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-11 06:18:15,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 90.501 -8180.2 9919 -18099 -18099 0.00034288 0.00040002 0.00048574 4.3997e+05 2024-05-11 06:18:42,624 INFO [main.py:798]
{rank 0/128} MD step = 433400 step time: 00:00:00.273329 Performance: 24.747 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-11 06:18:55,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 89.517 -8412.8 9811.2 -18224 -18224 0.00036193 0.00022858 0.00030478 4.4006e+05 2024-05-11 06:19:22,911 INFO [main.py:798]
{rank 0/128} MD step = 433500 step time: 00:00:00.303105 Performance: 24.750 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-11 06:19:34,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 89.97 -8457 9860.8 -18318 -18318 0.00032383 0.00019049 0.00034288 4.4017e+05 2024-05-11 06:20:01,432 INFO [main.py:798]
{rank 0/128} MD step = 433600 step time: 00:00:00.271043 Performance: 24.752 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-11 06:20:16,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 89.816 -8265.3 9844 -18109 -18109 0.00038097 0.00022858 0.00034288 4.403e+05 2024-05-11 06:20:44,443 INFO [main.py:798]
{rank 0/128} MD step = 433700 step time: 00:00:00.267331 Performance: 24.755 ns/day 0.970 hours/ns 1.433 steps/s 2024-05-11 06:20:57,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433700 86740 90.359 -8305.6 9903.4 -18209 -18209 0.00030478 0.00025716 0.00038097 4.404e+05 2024-05-11 06:21:24,330 INFO [main.py:798]
{rank 0/128} MD step = 433800 step time: 00:00:00.274183 Performance: 24.757 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-11 06:21:36,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433800 86760 89.937 -8232.4 9857.2 -18090 -18090 0.00034288 0.00026668 0.00047622 4.405e+05 2024-05-11 06:22:03,229 INFO [main.py:798]
{rank 0/128} MD step = 433900 step time: 00:00:00.280142 Performance: 24.760 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-11 06:22:17,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433900 86780 90.582 -8059.3 9927.9 -17987 -17987 0.00038097 0.00034288 0.00040002 4.406e+05 2024-05-11 06:22:46,222 INFO [main.py:798]
{rank 0/128} MD step = 434000 step time: 00:00:00.264760 Performance: 24.762 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-11 06:22:56,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 90.002 -8161 9864.3 -18025 -18025 0.00020954 0.00026668 0.00057146 4.407e+05 2024-05-11 06:23:23,924 INFO [main.py:798]
{rank 0/128} MD step = 434100 step time: 00:00:00.286816 Performance: 24.764 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-11 06:23:34,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434100 86820 90.082 -7993.8 9873.1 -17867 -17867 0.00051431 0.00011429 0.00041907 4.4081e+05 2024-05-11 06:24:02,433 INFO [main.py:798]
{rank 0/128} MD step = 434200 step time: 00:00:00.296529 Performance: 24.767 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-11 06:24:15,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434200 86840 89.601 -8069.6 9820.4 -17890 -17890 0.00030478 0.00038097 0.00049527 4.4091e+05 2024-05-11 06:24:56,413 INFO [main.py:798]
{rank 0/128} MD step = 434300 step time: 00:00:00.299593 Performance: 24.768 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-11 06:25:04,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434300 86860 90.268 -8115.6 9893.5 -18009 -18009 0.00034288 3.8097e-05 0.00017144 4.4099e+05 2024-05-11 06:25:34,557 INFO [main.py:798]
{rank 0/128} MD step = 434400 step time: 00:00:00.303799 Performance: 24.771 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-11 06:25:46,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434400 86880 90.625 -8082 9932.7 -18015 -18015 0.00053336 0.00030478 0.00034288 4.411e+05 2024-05-11 06:26:13,238 INFO [main.py:798]
{rank 0/128} MD step = 434500 step time: 00:00:00.292123 Performance: 24.773 ns/day 0.969 hours/ns 1.434 steps/s 2024-05-11 06:26:25,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 91.206 -7934.2 9996.3 -17931 -17931 0.00034288 0.00026668 0.00033335 4.412e+05 2024-05-11 06:26:54,618 INFO [main.py:798]
{rank 0/128} MD step = 434600 step time: 00:00:00.291848 Performance: 24.776 ns/day 0.969 hours/ns 1.434 steps/s 2024-05-11 06:27:11,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434600 86920 91.126 -8215.3 9987.6 -18203 -18203 0.00049527 0.00030478 0.00047622 4.413e+05 2024-05-11 06:27:40,993 INFO [main.py:798]
{rank 0/128} MD step = 434700 step time: 00:00:00.294530 Performance: 24.778 ns/day 0.969 hours/ns 1.434 steps/s 2024-05-11 06:27:51,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434700 86940 90.618 -8241.5 9931.8 -18173 -18173 0.00017144 0.00029525 0.00032383 4.4139e+05 2024-05-11 06:28:19,524 INFO [main.py:798]
{rank 0/128} MD step = 434800 step time: 00:00:00.270171 Performance: 24.780 ns/day 0.969 hours/ns 1.434 steps/s 2024-05-11 06:28:28,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434800 86960 89.491 -8369.5 9808.4 -18178 -18178 0.00045717 0.00030478 0.00030478 4.4149e+05 2024-05-11 06:28:57,956 INFO [main.py:798]
{rank 0/128} MD step = 434900 step time: 00:00:00.292917 Performance: 24.783 ns/day 0.968 hours/ns 1.434 steps/s 2024-05-11 06:29:08,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434900 86980 89.945 -8217.4 9858.1 -18075 -18075 0.00026668 0.00038097 0.00034288 4.4158e+05 2024-05-11 06:29:36,587 INFO [main.py:798]
{rank 0/128} MD step = 435000 step time: 00:00:00.265927 Performance: 24.785 ns/day 0.968 hours/ns 1.434 steps/s 2024-05-11 06:29:46,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 90.67 -7943.4 9937.5 -17881 -17881 0.00041907 0.00017144 0.00045717 4.4173e+05 2024-05-11 06:30:13,914 INFO [main.py:798]
{rank 0/128} MD step = 435100 step time: 00:00:00.249838 Performance: 24.788 ns/day 0.968 hours/ns 1.434 steps/s 2024-05-11 06:30:24,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435100 87020 89.538 -8143.5 9813.4 -17957 -17957 0.00026668 0.00034288 0.00036193 4.4183e+05 2024-05-11 06:30:54,395 INFO [main.py:798]
{rank 0/128} MD step = 435200 step time: 00:00:00.258139 Performance: 24.790 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-11 06:31:14,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435200 87040 90.194 -8042 9885.4 -17927 -17927 0.00043812 0.00026668 0.00049527 4.4192e+05 2024-05-11 06:31:41,857 INFO [main.py:798]
{rank 0/128} MD step = 435300 step time: 00:00:00.259236 Performance: 24.792 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-11 06:31:55,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435300 87060 88.976 -8336.6 9751.8 -18088 -18088 0.00015239 0.00026668 0.00034288 4.4198e+05 2024-05-11 06:32:21,715 INFO [main.py:798]
{rank 0/128} MD step = 435400 step time: 00:00:00.276741 Performance: 24.794 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-11 06:32:32,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435400 87080 89.689 -8280.9 9830 -18111 -18111 0.00031907 0.00034288 0.00045241 4.4209e+05 2024-05-11 06:33:03,553 INFO [main.py:798]
{rank 0/128} MD step = 435500 step time: 00:00:00.274873 Performance: 24.797 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-11 06:33:23,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 89.595 -8279.2 9819.7 -18099 -18099 0.00019049 0.00034288 0.00051431 4.422e+05 2024-05-11 06:33:50,082 INFO [main.py:798]
{rank 0/128} MD step = 435600 step time: 00:00:00.276666 Performance: 24.799 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-11 06:34:00,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435600 87120 89.549 -8380.4 9814.7 -18195 -18195 0.00024763 0.00024763 0.00034288 4.4229e+05 2024-05-11 06:34:27,719 INFO [main.py:798]
{rank 0/128} MD step = 435700 step time: 00:00:00.297442 Performance: 24.801 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-11 06:34:38,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435700 87140 90.262 -8349.7 9892.8 -18243 -18243 0.00024763 0.00030478 0.00032383 4.4238e+05 2024-05-11 06:35:09,625 INFO [main.py:798]
{rank 0/128} MD step = 435800 step time: 00:00:00.295458 Performance: 24.804 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-11 06:35:18,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435800 87160 89.127 -8348.1 9768.4 -18116 -18116 0.00046669 0.00025716 0.00038097 4.4247e+05 2024-05-11 06:35:47,419 INFO [main.py:798]
{rank 0/128} MD step = 435900 step time: 00:00:00.297090 Performance: 24.806 ns/day 0.968 hours/ns 1.436 steps/s 2024-05-11 06:36:01,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435900 87180 88.798 -8174.6 9732.4 -17907 -17907 0.00037145 0.00026668 0.00048574 4.426e+05 2024-05-11 06:36:27,545 INFO [main.py:798]
{rank 0/128} MD step = 436000 step time: 00:00:00.269043 Performance: 24.809 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-11 06:36:42,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436000 87200 91.192 -8079.8 9994.8 -18075 -18075 0.00026668 0.00030478 0.00017144 4.427e+05 2024-05-11 06:37:09,111 INFO [main.py:798]
{rank 0/128} MD step = 436100 step time: 00:00:00.273314 Performance: 24.811 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-11 06:37:19,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436100 87220 91.791 -8091.7 10060 -18152 -18152 0.00011429 0.0003524 0.00034288 4.4281e+05 2024-05-11 06:37:46,398 INFO [main.py:798]
{rank 0/128} MD step = 436200 step time: 00:00:00.269510 Performance: 24.813 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-11 06:37:53,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436200 87240 88.645 -8317.9 9715.6 -18033 -18033 0.00026668 0.00023811 0.00053336 4.429e+05 2024-05-11 06:38:25,886 INFO [main.py:798]
{rank 0/128} MD step = 436300 step time: 00:00:00.305911 Performance: 24.816 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-11 06:38:37,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436300 87260 88.771 -8443 9729.4 -18172 -18172 0.00028573 0.00049527 0.00043812 4.4298e+05 2024-05-11 06:39:05,179 INFO [main.py:798]
{rank 0/128} MD step = 436400 step time: 00:00:00.267585 Performance: 24.818 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-11 06:39:15,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436400 87280 89.376 -8272.3 9795.7 -18068 -18068 0.00030478 0.00043812 0.00049527 4.4309e+05 2024-05-11 06:39:42,037 INFO [main.py:798]
{rank 0/128} MD step = 436500 step time: 00:00:00.267786 Performance: 24.821 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-11 06:39:52,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 90.245 -8123.6 9891 -18015 -18015 0.00043812 0.00033335 0.00044764 4.4319e+05 2024-05-11 06:40:19,869 INFO [main.py:798]
{rank 0/128} MD step = 436600 step time: 00:00:00.273418 Performance: 24.824 ns/day 0.967 hours/ns 1.437 steps/s 2024-05-11 06:40:30,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436600 87320 90.038 -8087 9868.2 -17955 -17955 0.00051431 0.00022858 0.00034288 4.433e+05 2024-05-11 06:40:58,229 INFO [main.py:798]
{rank 0/128} MD step = 436700 step time: 00:00:00.263697 Performance: 24.826 ns/day 0.967 hours/ns 1.437 steps/s 2024-05-11 06:41:14,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 91.626 -7904 10042 -17946 -17946 0.00038097 0.0003143 0.00034288 4.4339e+05 2024-05-11 06:41:41,732 INFO [main.py:798]
{rank 0/128} MD step = 436800 step time: 00:00:00.305994 Performance: 24.828 ns/day 0.967 hours/ns 1.437 steps/s 2024-05-11 06:41:50,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436800 87360 89.623 -8241.8 9822.8 -18065 -18065 0.00028811 0.00026668 0.00045717 4.4347e+05 2024-05-11 06:42:18,149 INFO [main.py:798]
{rank 0/128} MD step = 436900 step time: 00:00:00.304217 Performance: 24.831 ns/day 0.967 hours/ns 1.437 steps/s 2024-05-11 06:42:28,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436900 87380 88.622 -8262 9713.1 -17975 -17975 0.00036193 0.00020954 0.00024763 4.4359e+05 2024-05-11 06:42:55,967 INFO [main.py:798]
{rank 0/128} MD step = 437000 step time: 00:00:00.332368 Performance: 24.834 ns/day 0.966 hours/ns 1.437 steps/s 2024-05-11 06:43:07,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 90.184 -8102.8 9884.3 -17987 -17987 0.00030478 0.0003524 0.00032383 4.437e+05 2024-05-11 06:43:34,398 INFO [main.py:798]
{rank 0/128} MD step = 437100 step time: 00:00:00.283762 Performance: 24.836 ns/day 0.966 hours/ns 1.437 steps/s 2024-05-11 06:43:44,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437100 87420 89.011 -8254 9755.7 -18010 -18010 0.00030478 0.00029525 0.00045717 4.4377e+05 2024-05-11 06:44:11,863 INFO [main.py:798]
{rank 0/128} MD step = 437200 step time: 00:00:00.265367 Performance: 24.839 ns/day 0.966 hours/ns 1.437 steps/s 2024-05-11 06:44:22,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437200 87440 92.039 -7982.3 10088 -18070 -18070 0.00029525 0.00051431 0.0003905 4.4385e+05 2024-05-11 06:44:51,773 INFO [main.py:798]
{rank 0/128} MD step = 437300 step time: 00:00:00.303004 Performance: 24.841 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-11 06:45:03,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 89.69 -8155.8 9830.1 -17986 -17986 0.00022858 0.00022858 0.00049527 4.4398e+05 2024-05-11 06:45:34,567 INFO [main.py:798]
{rank 0/128} MD step = 437400 step time: 00:00:00.304113 Performance: 24.843 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-11 06:45:47,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437400 87480 89.154 -8281.7 9771.4 -18053 -18053 0.00024763 0.00015239 0.00034288 4.4411e+05 2024-05-11 06:46:16,670 INFO [main.py:798]
{rank 0/128} MD step = 437500 step time: 00:00:00.295702 Performance: 24.846 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-11 06:46:27,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437500 87500 91.33 -8044.4 10010 -18054 -18054 0.00036193 0.00028573 0.00040002 4.4418e+05 2024-05-11 06:46:53,975 INFO [main.py:798]
{rank 0/128} MD step = 437600 step time: 00:00:00.279302 Performance: 24.848 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-11 06:47:04,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437600 87520 91.584 -8060.7 10038 -18098 -18098 0.00030478 0.00030002 0.00049527 4.443e+05 2024-05-11 06:47:32,501 INFO [main.py:798]
{rank 0/128} MD step = 437700 step time: 00:00:00.285970 Performance: 24.851 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-11 06:47:44,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437700 87540 89.818 -8315.5 9844.2 -18160 -18160 0.00041907 0.00015239 0.00046193 4.4441e+05 2024-05-11 06:48:12,607 INFO [main.py:798]
{rank 0/128} MD step = 437800 step time: 00:00:00.268035 Performance: 24.853 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-11 06:48:24,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437800 87560 89.989 -8256.9 9862.9 -18120 -18120 0.00055241 0.00015239 0.00048574 4.4451e+05 2024-05-11 06:48:52,263 INFO [main.py:798]
{rank 0/128} MD step = 437900 step time: 00:00:00.294381 Performance: 24.856 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-11 06:49:06,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437900 87580 90.25 -8227.4 9891.6 -18119 -18119 0.00034288 0.00030478 0.00051431 4.4456e+05 2024-05-11 06:49:33,705 INFO [main.py:798]
{rank 0/128} MD step = 438000 step time: 00:00:00.268039 Performance: 24.858 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:49:50,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 89.741 -8210.1 9835.7 -18046 -18046 0.00019049 0.00019049 0.00038097 4.4469e+05 2024-05-11 06:50:20,815 INFO [main.py:798]
{rank 0/128} MD step = 438100 step time: 00:00:00.254528 Performance: 24.860 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:50:31,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 90.79 -8171.8 9950.7 -18123 -18123 0.00028573 0.00047622 0.00040955 4.4479e+05 2024-05-11 06:51:24,826 INFO [main.py:798]
{rank 0/128} MD step = 438200 step time: 00:00:00.292905 Performance: 24.860 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:51:35,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438200 87640 89.594 -8365.2 9819.7 -18185 -18185 0.00028573 0.00024763 0.0003143 4.4489e+05 2024-05-11 06:52:03,397 INFO [main.py:798]
{rank 0/128} MD step = 438300 step time: 00:00:00.250990 Performance: 24.863 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:52:17,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438300 87660 90.199 -8453.4 9885.9 -18339 -18339 0.0003524 0.00030478 0.00041907 4.4503e+05 2024-05-11 06:52:44,767 INFO [main.py:798]
{rank 0/128} MD step = 438400 step time: 00:00:00.249669 Performance: 24.865 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:52:59,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438400 87680 89.841 -8462.9 9846.6 -18309 -18309 0.00040002 0.00038097 0.00045717 4.4512e+05 2024-05-11 06:53:26,365 INFO [main.py:798]
{rank 0/128} MD step = 438500 step time: 00:00:00.250606 Performance: 24.867 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:53:37,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 90.737 -8354.1 9944.9 -18299 -18299 0.00026192 0.00022858 0.00045717 4.4524e+05 2024-05-11 06:54:05,348 INFO [main.py:798]
{rank 0/128} MD step = 438600 step time: 00:00:00.251063 Performance: 24.870 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:54:14,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438600 87720 91.165 -8282.5 9991.7 -18274 -18274 0.00034288 0.00019049 0.00041907 4.4536e+05 2024-05-11 06:54:44,388 INFO [main.py:798]
{rank 0/128} MD step = 438700 step time: 00:00:00.251293 Performance: 24.872 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:54:55,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438700 87740 90.023 -8426.9 9866.6 -18293 -18293 0.00028573 0.00030478 0.00030478 4.4543e+05 2024-05-11 06:55:27,758 INFO [main.py:798]
{rank 0/128} MD step = 438800 step time: 00:00:00.249574 Performance: 24.874 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-11 06:55:35,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438800 87760 90.21 -8155.1 9887.1 -18042 -18042 0.00019049 0.00030478 0.00034288 4.4556e+05 2024-05-11 06:56:05,751 INFO [main.py:798]
{rank 0/128} MD step = 438900 step time: 00:00:00.294336 Performance: 24.877 ns/day 0.965 hours/ns 1.440 steps/s 2024-05-11 06:56:16,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438900 87780 89.832 -8358.7 9845.7 -18204 -18204 0.00013334 0.00017144 0.00038097 4.4564e+05 2024-05-11 06:56:43,391 INFO [main.py:798]
{rank 0/128} MD step = 439000 step time: 00:00:00.275851 Performance: 24.880 ns/day 0.965 hours/ns 1.440 steps/s 2024-05-11 06:56:55,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 90.024 -8287.3 9866.8 -18154 -18154 0.00038097 7.6195e-05 0.00030478 4.4573e+05 2024-05-11 06:57:22,703 INFO [main.py:798]
{rank 0/128} MD step = 439100 step time: 00:00:00.250130 Performance: 24.882 ns/day 0.965 hours/ns 1.440 steps/s 2024-05-11 06:57:40,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439100 87820 88.137 -8438.2 9659.9 -18098 -18098 0.00038097 0.00047622 0.00030478 4.4586e+05 2024-05-11 06:58:07,298 INFO [main.py:798]
{rank 0/128} MD step = 439200 step time: 00:00:00.249545 Performance: 24.884 ns/day 0.964 hours/ns 1.440 steps/s 2024-05-11 06:58:17,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439200 87840 90.789 -8120.9 9950.6 -18072 -18072 0.00022858 0.00021906 0.00036193 4.4597e+05 2024-05-11 06:58:46,051 INFO [main.py:798]
{rank 0/128} MD step = 439300 step time: 00:00:00.250521 Performance: 24.887 ns/day 0.964 hours/ns 1.440 steps/s 2024-05-11 06:58:57,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439300 87860 91.418 -8085 10020 -18105 -18105 0.00026668 0.00034288 0.00030478 4.4607e+05 2024-05-11 06:59:27,080 INFO [main.py:798]
{rank 0/128} MD step = 439400 step time: 00:00:00.250781 Performance: 24.889 ns/day 0.964 hours/ns 1.440 steps/s 2024-05-11 06:59:37,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439400 87880 89.641 -8268.4 9824.7 -18093 -18093 0.00029525 0.00018096 0.00041431 4.462e+05 2024-05-11 07:00:08,990 INFO [main.py:798]
{rank 0/128} MD step = 439500 step time: 00:00:00.265884 Performance: 24.891 ns/day 0.964 hours/ns 1.440 steps/s 2024-05-11 07:00:19,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439500 87900 89.393 -8243.4 9797.6 -18041 -18041 0.00011429 0.00030478 0.00036193 4.4629e+05 2024-05-11 07:00:53,407 INFO [main.py:798]
{rank 0/128} MD step = 439600 step time: 00:00:00.272337 Performance: 24.893 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:01:23,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439600 87920 89.092 -8217 9764.6 -17982 -17982 0.00025716 0.00030478 0.00032859 4.4635e+05 2024-05-11 07:02:12,096 INFO [main.py:798]
{rank 0/128} MD step = 439700 step time: 00:00:00.260140 Performance: 24.892 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:02:31,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 90.701 -8143.7 9940.9 -18085 -18085 0.00030478 0.00032383 0.00041907 4.4649e+05 2024-05-11 07:02:59,338 INFO [main.py:798]
{rank 0/128} MD step = 439800 step time: 00:00:00.251600 Performance: 24.894 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:03:12,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439800 87960 90.532 -8262.3 9922.5 -18185 -18185 0.00030478 1.9049e-05 0.00029525 4.4659e+05 2024-05-11 07:03:39,403 INFO [main.py:798]
{rank 0/128} MD step = 439900 step time: 00:00:00.263801 Performance: 24.897 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:03:51,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439900 87980 91.477 -8167.6 10026 -18194 -18194 0.0001381 0.00045717 0.00037145 4.4672e+05 2024-05-11 07:04:18,656 INFO [main.py:798]
{rank 0/128} MD step = 440000 step time: 00:00:00.277482 Performance: 24.899 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:04:31,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440000 88000 90.519 -8216.8 9921 -18138 -18138 0.00024763 0.00025716 0.00053336 4.4681e+05 2024-05-11 07:04:58,780 INFO [main.py:798]
{rank 0/128} MD step = 440100 step time: 00:00:00.255377 Performance: 24.902 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:05:12,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440100 88020 89.719 -8417.8 9833.3 -18251 -18251 8.5719e-05 0.0003524 0.00041907 4.469e+05 2024-05-11 07:05:40,295 INFO [main.py:798]
{rank 0/128} MD step = 440200 step time: 00:00:00.272363 Performance: 24.904 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:05:47,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 89.107 -8253.5 9766.3 -18020 -18020 0.00044764 0.00030478 0.00045717 4.4703e+05 2024-05-11 07:06:17,069 INFO [main.py:798]
{rank 0/128} MD step = 440300 step time: 00:00:00.277728 Performance: 24.906 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:06:27,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 90.237 -8375.3 9890.1 -18265 -18265 0.00037621 0.00030478 0.00041907 4.4711e+05 2024-05-11 07:06:54,599 INFO [main.py:798]
{rank 0/128} MD step = 440400 step time: 00:00:00.267281 Performance: 24.909 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-11 07:07:04,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 90.451 -8286.7 9913.6 -18200 -18200 0.00030478 0.00020954 0.00041907 4.472e+05 2024-05-11 07:07:33,076 INFO [main.py:798]
{rank 0/128} MD step = 440500 step time: 00:00:00.278235 Performance: 24.912 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-11 07:07:43,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440500 88100 89.168 -8361.2 9772.9 -18134 -18134 0.00038097 0.00024287 0.00038097 4.4732e+05 2024-05-11 07:08:10,014 INFO [main.py:798]
{rank 0/128} MD step = 440600 step time: 00:00:00.278501 Performance: 24.914 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-11 07:08:23,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440600 88120 89.901 -8305 9853.2 -18158 -18158 0.00030478 0.00026668 0.00054289 4.4739e+05 2024-05-11 07:09:00,200 INFO [main.py:798]
{rank 0/128} MD step = 440700 step time: 00:00:00.276545 Performance: 24.916 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-11 07:09:18,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440700 88140 91.467 -8316.8 10025 -18342 -18342 0.00030478 0.00015239 0.00041907 4.475e+05 2024-05-11 07:09:49,497 INFO [main.py:798]
{rank 0/128} MD step = 440800 step time: 00:00:00.269987 Performance: 24.917 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-11 07:09:57,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440800 88160 89.752 -8316.8 9836.9 -18154 -18154 0.00026668 0.00040955 0.00049527 4.4763e+05 2024-05-11 07:10:26,917 INFO [main.py:798]
{rank 0/128} MD step = 440900 step time: 00:00:00.274811 Performance: 24.920 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-11 07:10:39,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440900 88180 90.637 -8371.8 9933.9 -18306 -18306 0.00038097 0.00030478 0.00030478 4.4774e+05 2024-05-11 07:11:06,311 INFO [main.py:798]
{rank 0/128} MD step = 441000 step time: 00:00:00.294085 Performance: 24.922 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-11 07:11:35,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 89.418 -8494.8 9800.4 -18295 -18295 0.00045717 0.00019049 0.00019049 4.4786e+05 2024-05-11 07:12:10,386 INFO [main.py:798]
{rank 0/128} MD step = 441100 step time: 00:00:00.249791 Performance: 24.923 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-11 07:12:32,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441100 88220 90.553 -8389.9 9924.7 -18315 -18315 3.8097e-05 -7.6195e-05 0.00045717 4.4795e+05 2024-05-11 07:12:59,807 INFO [main.py:798]
{rank 0/128} MD step = 441200 step time: 00:00:00.266088 Performance: 24.924 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-11 07:13:14,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441200 88240 90.699 -8267 9940.7 -18208 -18208 0.00022858 0.00045717 0.00030478 4.4807e+05 2024-05-11 07:13:40,470 INFO [main.py:798]
{rank 0/128} MD step = 441300 step time: 00:00:00.250594 Performance: 24.927 ns/day 0.963 hours/ns 1.443 steps/s 2024-05-11 07:13:52,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441300 88260 89.825 -8343 9845 -18188 -18188 0.00030478 0.00020954 0.0004286 4.4816e+05 2024-05-11 07:14:19,100 INFO [main.py:798]
{rank 0/128} MD step = 441400 step time: 00:00:00.250391 Performance: 24.929 ns/day 0.963 hours/ns 1.443 steps/s 2024-05-11 07:14:30,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441400 88280 91.073 -8496.4 9981.7 -18478 -18478 0.00028573 0.00036193 0.00049527 4.4829e+05 2024-05-11 07:14:57,253 INFO [main.py:798]
{rank 0/128} MD step = 441500 step time: 00:00:00.249613 Performance: 24.932 ns/day 0.963 hours/ns 1.443 steps/s 2024-05-11 07:15:05,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 89.902 -8597.1 9853.4 -18450 -18450 0.00034288 0.00026668 0.00026668 4.4832e+05 2024-05-11 07:15:38,087 INFO [main.py:798]
{rank 0/128} MD step = 441600 step time: 00:00:00.250310 Performance: 24.934 ns/day 0.963 hours/ns 1.443 steps/s 2024-05-11 07:15:49,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441600 88320 90.584 -8399.4 9928.1 -18328 -18328 0.00028573 0.00038097 0.00029525 4.4847e+05 2024-05-11 07:16:16,428 INFO [main.py:798]
{rank 0/128} MD step = 441700 step time: 00:00:00.249336 Performance: 24.937 ns/day 0.962 hours/ns 1.443 steps/s 2024-05-11 07:16:26,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441700 88340 90.521 -8361.1 9921.2 -18282 -18282 0.00036193 0.00025716 0.00037145 4.4859e+05 2024-05-11 07:16:55,795 INFO [main.py:798]
{rank 0/128} MD step = 441800 step time: 00:00:00.250090 Performance: 24.939 ns/day 0.962 hours/ns 1.443 steps/s 2024-05-11 07:17:13,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441800 88360 88.823 -8527.5 9735.1 -18263 -18263 0.00026668 0.00028097 0.00049527 4.4868e+05 2024-05-11 07:17:39,574 INFO [main.py:798]
{rank 0/128} MD step = 441900 step time: 00:00:00.248892 Performance: 24.941 ns/day 0.962 hours/ns 1.443 steps/s 2024-05-11 07:17:52,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441900 88380 89.098 -8609 9765.3 -18374 -18374 0.00032383 0.00038097 0.00030478 4.4877e+05 2024-05-11 07:18:18,557 INFO [main.py:798]
{rank 0/128} MD step = 442000 step time: 00:00:00.268665 Performance: 24.944 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-11 07:18:29,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 89.759 -8516.3 9837.7 -18354 -18354 0.00022858 0.00017144 0.00047622 4.489e+05 2024-05-11 07:18:57,301 INFO [main.py:798]
{rank 0/128} MD step = 442100 step time: 00:00:00.250032 Performance: 24.946 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-11 07:19:15,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 88.575 -8760.1 9707.9 -18468 -18468 0.00024763 0.00015239 0.00050479 4.4903e+05 2024-05-11 07:19:45,781 INFO [main.py:798]
{rank 0/128} MD step = 442200 step time: 00:00:00.250627 Performance: 24.948 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-11 07:19:58,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442200 88440 90.265 -8581.5 9893.1 -18475 -18475 0.00038097 0.00030478 0.00045717 4.4912e+05 2024-05-11 07:20:28,305 INFO [main.py:798]
{rank 0/128} MD step = 442300 step time: 00:00:00.252759 Performance: 24.950 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-11 07:20:50,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 89.649 -8489.6 9825.6 -18315 -18315 0.00043812 0.00051431 0.00036193 4.4924e+05 2024-05-11 07:21:18,567 INFO [main.py:798]
{rank 0/128} MD step = 442400 step time: 00:00:00.275277 Performance: 24.952 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-11 07:21:34,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442400 88480 89.986 -8247.4 9862.5 -18110 -18110 0.00015239 0.00030478 0.00043812 4.4938e+05 2024-05-11 07:22:00,822 INFO [main.py:798]
{rank 0/128} MD step = 442500 step time: 00:00:00.254998 Performance: 24.954 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-11 07:22:10,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 89.304 -8399.4 9787.8 -18187 -18187 0.00041907 8.5719e-05 0.00041907 4.4947e+05 2024-05-11 07:22:39,604 INFO [main.py:798]
{rank 0/128} MD step = 442600 step time: 00:00:00.257525 Performance: 24.956 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-11 07:22:51,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442600 88520 89.666 -8494.5 9827.5 -18322 -18322 0.00028573 0.00024763 0.00025716 4.4956e+05 2024-05-11 07:23:18,922 INFO [main.py:798]
{rank 0/128} MD step = 442700 step time: 00:00:00.253119 Performance: 24.959 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-11 07:23:28,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 89.867 -8616.4 9849.5 -18466 -18466 0.00040955 0.00025716 0.00043812 4.4966e+05 2024-05-11 07:23:57,418 INFO [main.py:798]
{rank 0/128} MD step = 442800 step time: 00:00:00.250803 Performance: 24.961 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-11 07:24:10,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 89.651 -8405.5 9825.9 -18231 -18231 0.00025716 0.00026668 0.00036193 4.4979e+05 2024-05-11 07:24:41,021 INFO [main.py:798]
{rank 0/128} MD step = 442900 step time: 00:00:00.251313 Performance: 24.963 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-11 07:24:50,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442900 88580 90.124 -8174.4 9877.7 -18052 -18052 0.00011429 0.00038097 0.00036193 4.4992e+05 2024-05-11 07:25:19,528 INFO [main.py:798]
{rank 0/128} MD step = 443000 step time: 00:00:00.249935 Performance: 24.966 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-11 07:25:32,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 88.917 -8508.9 9745.5 -18254 -18254 0.00022858 0.00030478 0.00041907 4.5002e+05 2024-05-11 07:26:00,585 INFO [main.py:798]
{rank 0/128} MD step = 443100 step time: 00:00:00.249562 Performance: 24.968 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-11 07:26:11,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443100 88620 89.542 -8417.6 9813.9 -18232 -18232 0.00034288 0.00024763 0.00053336 4.5014e+05 2024-05-11 07:26:39,944 INFO [main.py:798]
{rank 0/128} MD step = 443200 step time: 00:00:00.251219 Performance: 24.971 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-11 07:26:56,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443200 88640 88.975 -8324.2 9751.8 -18076 -18076 0.00045717 0.00029525 0.00038097 4.5026e+05 2024-05-11 07:27:23,773 INFO [main.py:798]
{rank 0/128} MD step = 443300 step time: 00:00:00.276751 Performance: 24.973 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-11 07:27:37,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443300 88660 89.986 -8006.4 9862.6 -17869 -17869 0.00022858 0.00013334 0.00032383 4.5039e+05 2024-05-11 07:28:04,407 INFO [main.py:798]
{rank 0/128} MD step = 443400 step time: 00:00:00.269239 Performance: 24.975 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-11 07:28:20,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443400 88680 89.659 -8301.3 9826.8 -18128 -18128 0.00015239 3.8097e-05 0.00045717 4.5046e+05 2024-05-11 07:28:46,186 INFO [main.py:798]
{rank 0/128} MD step = 443500 step time: 00:00:00.265992 Performance: 24.977 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-11 07:28:59,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443500 88700 89.724 -8298 9833.9 -18132 -18132 0.00027621 0.00015239 0.00041907 4.5057e+05 2024-05-11 07:29:30,804 INFO [main.py:798]
{rank 0/128} MD step = 443600 step time: 00:00:00.271851 Performance: 24.979 ns/day 0.961 hours/ns 1.446 steps/s 2024-05-11 07:29:45,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443600 88720 90.565 -8050 9926.1 -17976 -17976 0.00043812 0.00041907 0.00036193 4.507e+05 2024-05-11 07:30:11,534 INFO [main.py:798]
{rank 0/128} MD step = 443700 step time: 00:00:00.276832 Performance: 24.981 ns/day 0.961 hours/ns 1.446 steps/s 2024-05-11 07:30:23,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443700 88740 90.105 -8290.4 9875.6 -18166 -18166 0.00041907 0.00041907 0.00041907 4.5079e+05 2024-05-11 07:30:49,919 INFO [main.py:798]
{rank 0/128} MD step = 443800 step time: 00:00:00.270554 Performance: 24.984 ns/day 0.961 hours/ns 1.446 steps/s 2024-05-11 07:31:02,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443800 88760 89.854 -8252.8 9848.1 -18101 -18101 0.0004286 0.00041907 0.00041907 4.5092e+05 2024-05-11 07:31:29,273 INFO [main.py:798]
{rank 0/128} MD step = 443900 step time: 00:00:00.262495 Performance: 24.986 ns/day 0.961 hours/ns 1.446 steps/s 2024-05-11 07:31:41,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 90.074 -8114.6 9872.3 -17987 -17987 0.00040002 0.00053336 0.00019049 4.51e+05 2024-05-11 07:32:08,303 INFO [main.py:798]
{rank 0/128} MD step = 444000 step time: 00:00:00.277925 Performance: 24.989 ns/day 0.960 hours/ns 1.446 steps/s 2024-05-11 07:32:18,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 90.512 -8290.7 9920.2 -18211 -18211 0.00022858 0.00038097 0.00043812 4.5106e+05 2024-05-11 07:32:45,088 INFO [main.py:798]
{rank 0/128} MD step = 444100 step time: 00:00:00.271240 Performance: 24.991 ns/day 0.960 hours/ns 1.446 steps/s 2024-05-11 07:32:55,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444100 88820 90.895 -8237.5 9962.2 -18200 -18200 0.00034288 0.00034288 0.00040002 4.5116e+05 2024-05-11 07:33:22,282 INFO [main.py:798]
{rank 0/128} MD step = 444200 step time: 00:00:00.271794 Performance: 24.994 ns/day 0.960 hours/ns 1.446 steps/s 2024-05-11 07:33:34,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 89.841 -8280.6 9846.7 -18127 -18127 0.00030478 0.00042621 0.00045717 4.5131e+05 2024-05-11 07:34:00,588 INFO [main.py:798]
{rank 0/128} MD step = 444300 step time: 00:00:00.265218 Performance: 24.997 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:34:16,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444300 88860 90.816 -8228.5 9953.6 -18182 -18182 0.00034288 0.00038097 0.00040002 4.514e+05 2024-05-11 07:34:45,317 INFO [main.py:798]
{rank 0/128} MD step = 444400 step time: 00:00:00.293081 Performance: 24.999 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:35:00,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444400 88880 91.128 -8131.8 9987.8 -18120 -18120 0.00038097 0.00054289 0.00050003 4.5153e+05 2024-05-11 07:35:28,997 INFO [main.py:798]
{rank 0/128} MD step = 444500 step time: 00:00:00.296927 Performance: 25.001 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:35:42,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 90.287 -8299.9 9895.6 -18195 -18195 0.00026668 0.00043812 0.00030478 4.516e+05 2024-05-11 07:36:08,694 INFO [main.py:798]
{rank 0/128} MD step = 444600 step time: 00:00:00.291548 Performance: 25.003 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:36:23,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444600 88920 88.568 -8594.5 9707.2 -18302 -18302 0.00029525 0.00029525 0.00053336 4.517e+05 2024-05-11 07:36:50,024 INFO [main.py:798]
{rank 0/128} MD step = 444700 step time: 00:00:00.279280 Performance: 25.005 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:36:59,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444700 88940 90.72 -8238.2 9943 -18181 -18181 0.00028573 0.00013334 0.00038097 4.5179e+05 2024-05-11 07:37:29,889 INFO [main.py:798]
{rank 0/128} MD step = 444800 step time: 00:00:00.271174 Performance: 25.008 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:38:21,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 90.914 -7983.3 9964.2 -17948 -17948 0.00026668 0.00041907 0.00048098 4.519e+05 2024-05-11 07:38:51,387 INFO [main.py:798]
{rank 0/128} MD step = 444900 step time: 00:00:00.306658 Performance: 25.007 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:39:06,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444900 88980 89.814 -8158.8 9843.8 -18003 -18003 0.00041907 0.00026668 0.00019049 4.5199e+05 2024-05-11 07:39:34,052 INFO [main.py:798]
{rank 0/128} MD step = 445000 step time: 00:00:00.252999 Performance: 25.009 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:39:45,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 89.02 -8295.4 9756.7 -18052 -18052 0.00030478 0.00028573 0.0003524 4.521e+05 2024-05-11 07:40:14,978 INFO [main.py:798]
{rank 0/128} MD step = 445100 step time: 00:00:00.297637 Performance: 25.011 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-11 07:40:25,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445100 89020 89.226 -8384.9 9779.3 -18164 -18164 0.00030478 0.00022858 0.00053336 4.5221e+05 2024-05-11 07:40:52,777 INFO [main.py:798]
{rank 0/128} MD step = 445200 step time: 00:00:00.265049 Performance: 25.014 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-11 07:41:03,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445200 89040 88.726 -8198.2 9724.5 -17923 -17923 0.00037621 0.00025716 0.00053336 4.5232e+05 2024-05-11 07:41:30,542 INFO [main.py:798]
{rank 0/128} MD step = 445300 step time: 00:00:00.267220 Performance: 25.016 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-11 07:41:43,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445300 89060 89.64 -8238.9 9824.7 -18064 -18064 0.00030478 0.00032383 0.00047622 4.5243e+05 2024-05-11 07:42:14,051 INFO [main.py:798]
{rank 0/128} MD step = 445400 step time: 00:00:00.298534 Performance: 25.018 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-11 07:42:23,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445400 89080 88.727 -8473.8 9724.6 -18198 -18198 0.00032383 0.00038097 0.00036193 4.5253e+05 2024-05-11 07:42:50,562 INFO [main.py:798]
{rank 0/128} MD step = 445500 step time: 00:00:00.268606 Performance: 25.021 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-11 07:43:00,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445500 89100 90.69 -8384.9 9939.7 -18325 -18325 0.00041907 0.00015239 0.00049527 4.5265e+05 2024-05-11 07:43:27,681 INFO [main.py:798]
{rank 0/128} MD step = 445600 step time: 00:00:00.270517 Performance: 25.024 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-11 07:43:56,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445600 89120 90.326 -8545.5 9899.9 -18445 -18445 0.00034288 0.00033811 0.00036669 4.5276e+05 2024-05-11 07:44:24,862 INFO [main.py:798]
{rank 0/128} MD step = 445700 step time: 00:00:00.273266 Performance: 25.024 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-11 07:44:47,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445700 89140 90.205 -8502.1 9886.5 -18389 -18389 0.00040002 0.00025716 0.00038097 4.5287e+05 2024-05-11 07:45:13,551 INFO [main.py:798]
{rank 0/128} MD step = 445800 step time: 00:00:00.296122 Performance: 25.026 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-11 07:45:25,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445800 89160 88.908 -8484.7 9744.4 -18229 -18229 0.0003143 0.00034288 0.00043812 4.5301e+05 2024-05-11 07:45:52,119 INFO [main.py:798]
{rank 0/128} MD step = 445900 step time: 00:00:00.282670 Performance: 25.029 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-11 07:46:04,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445900 89180 89.719 -8423.4 9833.3 -18257 -18257 0.00023811 0.00045717 0.00047622 4.5312e+05 2024-05-11 07:46:30,700 INFO [main.py:798]
{rank 0/128} MD step = 446000 step time: 00:00:00.272976 Performance: 25.031 ns/day 0.959 hours/ns 1.449 steps/s 2024-05-11 07:46:42,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 90.451 -8321.8 9913.5 -18235 -18235 0.00016191 0.00043812 0.00051431 4.5325e+05 2024-05-11 07:47:17,212 INFO [main.py:798]
{rank 0/128} MD step = 446100 step time: 00:00:00.294545 Performance: 25.033 ns/day 0.959 hours/ns 1.449 steps/s 2024-05-11 07:47:27,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 89.341 -8472 9791.9 -18264 -18264 0.00036193 0.0003524 0.00041907 4.5333e+05 2024-05-11 07:47:54,456 INFO [main.py:798]
{rank 0/128} MD step = 446200 step time: 00:00:00.276318 Performance: 25.036 ns/day 0.959 hours/ns 1.449 steps/s 2024-05-11 07:48:04,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446200 89240 90.673 -8356.5 9937.9 -18294 -18294 0.00041907 0.00030478 0.00053336 4.5343e+05 2024-05-11 07:48:31,238 INFO [main.py:798]
{rank 0/128} MD step = 446300 step time: 00:00:00.272257 Performance: 25.038 ns/day 0.959 hours/ns 1.449 steps/s 2024-05-11 07:48:43,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446300 89260 90.872 -8397 9959.6 -18357 -18357 0.00032383 0.00030478 0.0003524 4.5351e+05 2024-05-11 07:49:10,268 INFO [main.py:798]
{rank 0/128} MD step = 446400 step time: 00:00:00.267491 Performance: 25.041 ns/day 0.958 hours/ns 1.449 steps/s 2024-05-11 07:49:20,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446400 89280 89.524 -8428.3 9811.9 -18240 -18240 0.00048574 0.00024763 0.00049527 4.5363e+05 2024-05-11 07:49:54,386 INFO [main.py:798]
{rank 0/128} MD step = 446500 step time: 00:00:00.262901 Performance: 25.043 ns/day 0.958 hours/ns 1.449 steps/s 2024-05-11 07:50:05,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 90.456 -8369.4 9914.1 -18284 -18284 0.00043336 0.00036193 0.00045717 4.5373e+05 2024-05-11 07:50:32,618 INFO [main.py:798]
{rank 0/128} MD step = 446600 step time: 00:00:00.271363 Performance: 25.045 ns/day 0.958 hours/ns 1.449 steps/s 2024-05-11 07:50:46,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446600 89320 89.785 -8505.5 9840.5 -18346 -18346 0.00019049 0.00019049 0.00045717 4.5383e+05 2024-05-11 07:51:13,835 INFO [main.py:798]
{rank 0/128} MD step = 446700 step time: 00:00:00.298118 Performance: 25.047 ns/day 0.958 hours/ns 1.449 steps/s 2024-05-11 07:51:29,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 88.871 -8444.2 9740.3 -18185 -18185 0.00030478 0.00025716 0.0003905 4.5394e+05 2024-05-11 07:51:57,284 INFO [main.py:798]
{rank 0/128} MD step = 446800 step time: 00:00:00.296596 Performance: 25.049 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:52:09,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446800 89360 89.512 -8342.3 9810.7 -18153 -18153 0.00020954 0.00027621 0.00040002 4.5406e+05 2024-05-11 07:52:36,181 INFO [main.py:798]
{rank 0/128} MD step = 446900 step time: 00:00:00.273896 Performance: 25.052 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:52:57,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446900 89380 88.92 -8482.9 9745.7 -18229 -18229 0.00032383 0.00019049 0.00049527 4.5415e+05 2024-05-11 07:53:27,201 INFO [main.py:798]
{rank 0/128} MD step = 447000 step time: 00:00:00.293691 Performance: 25.053 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:54:15,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 90.054 -8244.5 9870 -18115 -18115 0.00022858 0.00029525 0.00022858 4.543e+05 2024-05-11 07:54:41,388 INFO [main.py:798]
{rank 0/128} MD step = 447100 step time: 00:00:00.266342 Performance: 25.053 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:54:53,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447100 89420 89.711 -8459 9832.4 -18291 -18291 0.00034288 0.00028573 0.00047622 4.5433e+05 2024-05-11 07:55:20,761 INFO [main.py:798]
{rank 0/128} MD step = 447200 step time: 00:00:00.266407 Performance: 25.055 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:55:34,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447200 89440 89.933 -8372 9856.8 -18229 -18229 0.00030478 0.00030478 0.00036193 4.545e+05 2024-05-11 07:56:03,321 INFO [main.py:798]
{rank 0/128} MD step = 447300 step time: 00:00:00.296896 Performance: 25.057 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:56:15,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447300 89460 90.407 -8470.9 9908.7 -18380 -18380 0.00034288 0.00013334 0.00045717 4.5457e+05 2024-05-11 07:56:42,524 INFO [main.py:798]
{rank 0/128} MD step = 447400 step time: 00:00:00.267634 Performance: 25.060 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:56:49,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447400 89480 90.765 -8359 9948 -18307 -18307 0.00032383 0.00041907 0.00053336 4.5469e+05 2024-05-11 07:57:22,350 INFO [main.py:798]
{rank 0/128} MD step = 447500 step time: 00:00:02.208973 Performance: 25.062 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:57:34,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 89.678 -8360.3 9828.8 -18189 -18189 0.0003143 0.00028573 0.00049527 4.5481e+05 2024-05-11 07:58:02,917 INFO [main.py:798]
{rank 0/128} MD step = 447600 step time: 00:00:00.295971 Performance: 25.065 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-11 07:58:10,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447600 89520 88.787 -8685.2 9731.1 -18416 -18416 0.00030478 0.00055241 0.00037145 4.5487e+05 2024-05-11 07:58:39,014 INFO [main.py:798]
{rank 0/128} MD step = 447700 step time: 00:00:00.270685 Performance: 25.067 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-11 07:58:52,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 89.606 -8508.3 9820.9 -18329 -18329 0.00026668 0.00022858 0.00056194 4.5497e+05 2024-05-11 07:59:19,674 INFO [main.py:798]
{rank 0/128} MD step = 447800 step time: 00:00:00.301168 Performance: 25.069 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-11 07:59:26,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 91.416 -8354.7 10019 -18374 -18374 0.00024763 0.00019049 0.00032383 4.5509e+05 2024-05-11 07:59:56,750 INFO [main.py:798]
{rank 0/128} MD step = 447900 step time: 00:00:00.266804 Performance: 25.072 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-11 08:00:07,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447900 89580 90.093 -8341.3 9874.3 -18216 -18216 0.0003524 0.0002143 0.00053336 4.5518e+05 2024-05-11 08:00:34,783 INFO [main.py:798]
{rank 0/128} MD step = 448000 step time: 00:00:00.266886 Performance: 25.075 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-11 08:00:45,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448000 89600 89.701 -8521.5 9831.3 -18353 -18353 0.00032383 -9.5243e-05 0.00040002 4.5524e+05 2024-05-11 08:01:11,587 INFO [main.py:798]
{rank 0/128} MD step = 448100 step time: 00:00:00.269697 Performance: 25.077 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-11 08:01:18,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448100 89620 89.319 -8530.6 9789.5 -18320 -18320 0.00030478 0.00023335 0.0003905 4.5537e+05 2024-05-11 08:01:49,212 INFO [main.py:798]
{rank 0/128} MD step = 448200 step time: 00:00:00.265677 Performance: 25.080 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-11 08:02:00,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448200 89640 90.752 -8345.4 9946.5 -18292 -18292 0.00036193 0.00043812 0.00034288 4.5551e+05 2024-05-11 08:02:26,709 INFO [main.py:798]
{rank 0/128} MD step = 448300 step time: 00:00:00.266669 Performance: 25.082 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-11 08:02:36,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448300 89660 90.397 -8227.7 9907.7 -18135 -18135 0.00051431 0.00022858 0.00038097 4.556e+05 2024-05-11 08:03:04,771 INFO [main.py:798]
{rank 0/128} MD step = 448400 step time: 00:00:00.300919 Performance: 25.085 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-11 08:03:11,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448400 89680 89.952 -8187 9858.8 -18046 -18046 0.00025716 0.00041907 0.0004286 4.5573e+05 2024-05-11 08:03:41,205 INFO [main.py:798]
{rank 0/128} MD step = 448500 step time: 00:00:00.263343 Performance: 25.087 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-11 08:03:54,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 91.345 -8131.2 10012 -18143 -18143 0.00016191 0.00026668 0.00026668 4.5582e+05 2024-05-11 08:04:20,658 INFO [main.py:798]
{rank 0/128} MD step = 448600 step time: 00:00:00.263045 Performance: 25.090 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-11 08:04:34,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448600 89720 91.449 -8177.2 10023 -18200 -18200 -7.6195e-05 0.00038097 0.00034288 4.5594e+05 2024-05-11 08:05:00,593 INFO [main.py:798]
{rank 0/128} MD step = 448700 step time: 00:00:00.273172 Performance: 25.092 ns/day 0.956 hours/ns 1.452 steps/s 2024-05-11 08:05:10,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 90.516 -8349.9 9920.7 -18271 -18271 4.7622e-05 0.00038097 0.00045717 4.5606e+05 2024-05-11 08:05:37,229 INFO [main.py:798]
{rank 0/128} MD step = 448800 step time: 00:00:00.249652 Performance: 25.095 ns/day 0.956 hours/ns 1.452 steps/s 2024-05-11 08:06:00,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 88.823 -8669.5 9735.1 -18405 -18405 0.00028573 0.00022858 0.00038097 4.5614e+05 2024-05-11 08:06:26,984 INFO [main.py:798]
{rank 0/128} MD step = 448900 step time: 00:00:00.269562 Performance: 25.096 ns/day 0.956 hours/ns 1.452 steps/s 2024-05-11 08:06:34,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 89.758 -8454.6 9837.5 -18292 -18292 0.00022858 0.00022858 0.00049527 4.5625e+05 2024-05-11 08:07:07,213 INFO [main.py:798]
{rank 0/128} MD step = 449000 step time: 00:00:00.273482 Performance: 25.099 ns/day 0.956 hours/ns 1.452 steps/s 2024-05-11 08:07:21,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 89.749 -8267 9836.6 -18104 -18104 0.00026668 0.00034288 0.00030478 4.5639e+05 2024-05-11 08:07:47,393 INFO [main.py:798]
{rank 0/128} MD step = 449100 step time: 00:00:00.270069 Performance: 25.101 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-11 08:08:02,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449100 89820 89.637 -8500.3 9824.3 -18325 -18325 0.00019049 0.00032383 0.00045717 4.5647e+05 2024-05-11 08:08:29,847 INFO [main.py:798]
{rank 0/128} MD step = 449200 step time: 00:00:00.293154 Performance: 25.103 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-11 08:08:41,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449200 89840 88.968 -8478.2 9751 -18229 -18229 0.00030478 0.00032383 0.00038097 4.5657e+05 2024-05-11 08:09:08,023 INFO [main.py:798]
{rank 0/128} MD step = 449300 step time: 00:00:00.267621 Performance: 25.106 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-11 08:09:18,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449300 89860 90.778 -8345.5 9949.4 -18295 -18295 0.00036193 0.00041907 0.00038097 4.5672e+05 2024-05-11 08:09:45,289 INFO [main.py:798]
{rank 0/128} MD step = 449400 step time: 00:00:00.268628 Performance: 25.108 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-11 08:09:56,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449400 89880 91.19 -8385.3 9994.5 -18380 -18380 0.00032383 0.00029525 0.00034288 4.5681e+05 2024-05-11 08:10:23,036 INFO [main.py:798]
{rank 0/128} MD step = 449500 step time: 00:00:00.273616 Performance: 25.111 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-11 08:10:34,500 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 90.13 -8421 9878.3 -18299 -18299 0.00041907 0.00038097 0.00041907 4.5697e+05 2024-05-11 08:11:00,984 INFO [main.py:798]
{rank 0/128} MD step = 449600 step time: 00:00:00.265200 Performance: 25.113 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-11 08:11:12,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 90.338 -8545.6 9901.2 -18447 -18447 0.00026668 0.00026668 0.00052384 4.5707e+05 2024-05-11 08:11:38,979 INFO [main.py:798]
{rank 0/128} MD step = 449700 step time: 00:00:00.264649 Performance: 25.116 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-11 08:11:50,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 90.038 -8532.1 9868.3 -18400 -18400 0.00034288 0.00028573 0.00038097 4.572e+05 2024-05-11 08:12:16,732 INFO [main.py:798]
{rank 0/128} MD step = 449800 step time: 00:00:00.277781 Performance: 25.118 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-11 08:12:27,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449800 89960 89.462 -8489 9805.2 -18294 -18294 0.0003143 0.00026668 0.00026668 4.5727e+05 2024-05-11 08:12:54,456 INFO [main.py:798]
{rank 0/128} MD step = 449900 step time: 00:00:00.284011 Performance: 25.121 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-11 08:13:07,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449900 89980 89.755 -8616 9837.2 -18453 -18453 0.00051431 0.00026668 0.00047622 4.5736e+05 2024-05-11 08:13:38,317 INFO [main.py:798]
{rank 0/128} MD step = 450000 step time: 00:00:00.269160 Performance: 25.123 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-11 08:13:58,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 89.933 -8841 9856.7 -18698 -18698 0.00033335 0.00029525 0.00036193 4.5743e+05 2024-05-11 08:14:28,759 INFO [main.py:798]
{rank 0/128} MD step = 450100 step time: 00:00:00.281500 Performance: 25.124 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-11 08:14:38,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 88.844 -8849.8 9737.4 -18587 -18587 0.00036193 0.00041907 0.00059051 4.5751e+05 2024-05-11 08:15:05,922 INFO [main.py:798]
{rank 0/128} MD step = 450200 step time: 00:00:00.293485 Performance: 25.127 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-11 08:15:20,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 90.176 -8710.9 9883.4 -18594 -18594 0.00036193 0.00026668 0.0003524 4.5762e+05 2024-05-11 08:15:48,700 INFO [main.py:798]
{rank 0/128} MD step = 450300 step time: 00:00:00.274823 Performance: 25.129 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-11 08:15:59,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450300 90060 90.136 -8841.8 9879 -18721 -18721 0.0003524 0.00022858 0.00043812 4.5773e+05 2024-05-11 08:16:26,332 INFO [main.py:798]
{rank 0/128} MD step = 450400 step time: 00:00:00.254528 Performance: 25.131 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-11 08:16:37,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450400 90080 90.043 -9028.1 9868.8 -18897 -18897 0.00029525 0.00034288 0.00030478 4.5784e+05 2024-05-11 08:17:04,643 INFO [main.py:798]
{rank 0/128} MD step = 450500 step time: 00:00:00.254507 Performance: 25.134 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-11 08:17:15,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450500 90100 90.309 -9005.7 9898 -18904 -18904 0.00041907 0.00034288 0.00030478 4.5796e+05 2024-05-11 08:17:43,461 INFO [main.py:798]
{rank 0/128} MD step = 450600 step time: 00:00:00.268846 Performance: 25.136 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-11 08:18:02,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450600 90120 90.126 -8974.1 9877.9 -18852 -18852 0.00019049 0.00020239 0.00028573 4.5808e+05 2024-05-11 08:18:32,643 INFO [main.py:798]
{rank 0/128} MD step = 450700 step time: 00:00:00.256375 Performance: 25.138 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-11 08:18:44,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450700 90140 89.835 -8931.8 9846 -18778 -18778 0.00024763 0.00038097 0.00036193 4.5822e+05 2024-05-11 08:19:11,390 INFO [main.py:798]
{rank 0/128} MD step = 450800 step time: 00:00:00.256248 Performance: 25.140 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-11 08:19:23,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450800 90160 90.228 -8915.9 9889 -18805 -18805 0.00028573 0.00030478 0.00043812 4.5829e+05 2024-05-11 08:19:49,361 INFO [main.py:798]
{rank 0/128} MD step = 450900 step time: 00:00:00.256397 Performance: 25.143 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-11 08:19:56,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450900 90180 90.224 -9096 9888.7 -18985 -18985 0.00030478 0.00032383 0.00026668 4.584e+05 2024-05-11 08:20:27,317 INFO [main.py:798]
{rank 0/128} MD step = 451000 step time: 00:00:00.259348 Performance: 25.145 ns/day 0.954 hours/ns 1.455 steps/s 2024-05-11 08:20:39,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451000 90200 92.005 -8805.7 10084 -18890 -18890 0.00036193 0.00021906 0.00041907 4.585e+05 2024-05-11 08:21:09,417 INFO [main.py:798]
{rank 0/128} MD step = 451100 step time: 00:00:00.257120 Performance: 25.148 ns/day 0.954 hours/ns 1.455 steps/s 2024-05-11 08:21:33,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451100 90220 89.125 -9304.1 9768.2 -19072 -19072 0.00036193 0.00022858 0.00022858 4.586e+05 2024-05-11 08:22:00,775 INFO [main.py:798]
{rank 0/128} MD step = 451200 step time: 00:00:00.270896 Performance: 25.149 ns/day 0.954 hours/ns 1.455 steps/s 2024-05-11 08:22:10,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451200 90240 90.432 -9170.9 9911.5 -19082 -19082 0.00036193 0.00022858 0.00028573 4.5869e+05 2024-05-11 08:22:37,460 INFO [main.py:798]
{rank 0/128} MD step = 451300 step time: 00:00:00.296367 Performance: 25.152 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:22:50,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 88.786 -9206.3 9731.1 -18937 -18937 0.00040955 0.00037145 0.00044764 4.5884e+05 2024-05-11 08:23:18,575 INFO [main.py:798]
{rank 0/128} MD step = 451400 step time: 00:00:00.307044 Performance: 25.154 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:23:37,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451400 90280 90.702 -9087 9941 -19028 -19028 0.00024763 0.00038097 0.00024763 4.5894e+05 2024-05-11 08:24:04,127 INFO [main.py:798]
{rank 0/128} MD step = 451500 step time: 00:00:00.271036 Performance: 25.156 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:24:24,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 90.097 -9037.4 9874.8 -18912 -18912 0.00015239 0.00038574 0.00045717 4.5905e+05 2024-05-11 08:24:52,233 INFO [main.py:798]
{rank 0/128} MD step = 451600 step time: 00:00:00.272230 Performance: 25.157 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:25:04,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 89.345 -9262.8 9792.4 -19055 -19055 0.00041907 0.00038097 0.00041907 4.5915e+05 2024-05-11 08:25:41,013 INFO [main.py:798]
{rank 0/128} MD step = 451700 step time: 00:00:00.266942 Performance: 25.159 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:26:04,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451700 90340 90.954 -8980.8 9968.7 -18950 -18950 0.00047622 0.00030478 0.00040002 4.5928e+05 2024-05-11 08:26:30,724 INFO [main.py:798]
{rank 0/128} MD step = 451800 step time: 00:00:00.251059 Performance: 25.160 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:26:42,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 90.685 -9187.2 9939.2 -19126 -19126 0.00038097 0.00028573 0.00044764 4.5936e+05 2024-05-11 08:27:11,483 INFO [main.py:798]
{rank 0/128} MD step = 451900 step time: 00:00:00.250934 Performance: 25.163 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:27:24,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451900 90380 91.447 -8977.9 10023 -19001 -19001 0.00016668 0.00018096 0.00049527 4.5948e+05 2024-05-11 08:27:55,303 INFO [main.py:798]
{rank 0/128} MD step = 452000 step time: 00:00:00.253577 Performance: 25.165 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:28:07,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 89.228 -9362.7 9779.5 -19142 -19142 0.00030478 0.00026668 0.00045717 4.5962e+05 2024-05-11 08:28:35,780 INFO [main.py:798]
{rank 0/128} MD step = 452100 step time: 00:00:00.254490 Performance: 25.167 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-11 08:28:49,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 89.274 -9289.2 9784.5 -19074 -19074 0.00022858 0.00028573 0.00026668 4.5973e+05 2024-05-11 08:29:17,446 INFO [main.py:798]
{rank 0/128} MD step = 452200 step time: 00:00:00.253925 Performance: 25.169 ns/day 0.954 hours/ns 1.457 steps/s 2024-05-11 08:29:25,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452200 90440 89.404 -9483.4 9798.8 -19282 -19282 0.00030478 0.00030478 0.00043812 4.5981e+05 2024-05-11 08:29:55,083 INFO [main.py:798]
{rank 0/128} MD step = 452300 step time: 00:00:00.250458 Performance: 25.172 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-11 08:30:10,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452300 90460 88.651 -9340.3 9716.3 -19057 -19057 0.00036193 0.00034288 0.00044288 4.5995e+05 2024-05-11 08:30:38,793 INFO [main.py:798]
{rank 0/128} MD step = 452400 step time: 00:00:00.256781 Performance: 25.174 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-11 08:30:51,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452400 90480 90.636 -9212.9 9933.8 -19147 -19147 0.00020954 0.00022858 0.0003143 4.6006e+05 2024-05-11 08:31:18,778 INFO [main.py:798]
{rank 0/128} MD step = 452500 step time: 00:00:00.260710 Performance: 25.176 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-11 08:31:29,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 89.176 -9351.7 9773.8 -19125 -19125 0.00040002 0.00024049 0.00043812 4.6015e+05 2024-05-11 08:31:56,168 INFO [main.py:798]
{rank 0/128} MD step = 452600 step time: 00:00:00.257596 Performance: 25.179 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-11 08:32:08,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452600 90520 89.937 -9201.6 9857.3 -19059 -19059 0.00034288 0.00034288 0.00053336 4.6028e+05 2024-05-11 08:32:34,467 INFO [main.py:798]
{rank 0/128} MD step = 452700 step time: 00:00:00.256697 Performance: 25.181 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-11 08:32:45,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452700 90540 89.23 -9345.1 9779.7 -19125 -19125 0.0003143 0.00022858 0.00041907 4.6037e+05 2024-05-11 08:33:12,139 INFO [main.py:798]
{rank 0/128} MD step = 452800 step time: 00:00:00.255443 Performance: 25.184 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-11 08:33:23,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452800 90560 91.094 -9198.2 9984 -19182 -19182 0.00043812 0.00030478 0.00034288 4.6049e+05 2024-05-11 08:33:50,786 INFO [main.py:798]
{rank 0/128} MD step = 452900 step time: 00:00:00.260089 Performance: 25.186 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-11 08:34:04,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 91.031 -9228.4 9977.1 -19206 -19206 0.00038097 0.00028573 0.00043812 4.6057e+05 2024-05-11 08:34:34,659 INFO [main.py:798]
{rank 0/128} MD step = 453000 step time: 00:00:00.251777 Performance: 25.188 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-11 08:34:45,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 89.905 -9195.9 9853.7 -19050 -19050 0.00030002 0.00030478 0.00035716 4.6071e+05 2024-05-11 08:35:12,409 INFO [main.py:798]
{rank 0/128} MD step = 453100 step time: 00:00:00.253496 Performance: 25.191 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-11 08:35:23,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453100 90620 88.995 -9348.6 9753.9 -19103 -19103 0.00035716 0.00022858 0.00043812 4.6082e+05 2024-05-11 08:36:04,260 INFO [main.py:798]
{rank 0/128} MD step = 453200 step time: 00:00:00.256339 Performance: 25.192 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-11 08:36:14,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453200 90640 89.75 -9467.6 9836.7 -19304 -19304 0.00022858 0.0003905 0.00026668 4.6092e+05 2024-05-11 08:36:41,058 INFO [main.py:798]
{rank 0/128} MD step = 453300 step time: 00:00:00.252799 Performance: 25.194 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-11 08:36:59,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453300 90660 88.666 -9413.8 9717.9 -19132 -19132 0.00034288 0.00015239 0.00034288 4.6105e+05 2024-05-11 08:37:25,924 INFO [main.py:798]
{rank 0/128} MD step = 453400 step time: 00:00:00.262840 Performance: 25.196 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-11 08:37:37,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453400 90680 89.335 -9298.4 9791.3 -19090 -19090 0.00018096 0.00041907 0.00026192 4.6114e+05 2024-05-11 08:38:04,534 INFO [main.py:798]
{rank 0/128} MD step = 453500 step time: 00:00:00.257790 Performance: 25.199 ns/day 0.952 hours/ns 1.458 steps/s 2024-05-11 08:38:16,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 91.348 -9138.1 10012 -19150 -19150 0.00032383 0.00022858 0.00038097 4.6124e+05 2024-05-11 08:38:42,703 INFO [main.py:798]
{rank 0/128} MD step = 453600 step time: 00:00:00.260781 Performance: 25.201 ns/day 0.952 hours/ns 1.458 steps/s 2024-05-11 08:38:55,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 89.836 -9220 9846.2 -19066 -19066 0.00030478 0.00029525 0.00033335 4.6135e+05 2024-05-11 08:39:22,399 INFO [main.py:798]
{rank 0/128} MD step = 453700 step time: 00:00:00.256061 Performance: 25.204 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-11 08:39:31,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453700 90740 89.864 -9192.7 9849.2 -19042 -19042 0.00027621 0.00028573 0.00028573 4.6148e+05 2024-05-11 08:39:58,496 INFO [main.py:798]
{rank 0/128} MD step = 453800 step time: 00:00:00.268147 Performance: 25.206 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-11 08:40:08,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 90.567 -9085.9 9926.2 -19012 -19012 0.00040002 0.00038097 0.00034288 4.616e+05 2024-05-11 08:40:36,743 INFO [main.py:798]
{rank 0/128} MD step = 453900 step time: 00:00:00.255295 Performance: 25.209 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-11 08:40:48,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453900 90780 90.173 -9065.7 9883.1 -18949 -18949 0.00026668 0.00038097 0.0003524 4.6175e+05 2024-05-11 08:41:15,925 INFO [main.py:798]
{rank 0/128} MD step = 454000 step time: 00:00:00.254062 Performance: 25.211 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-11 08:41:25,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454000 90800 89.564 -9124.8 9816.3 -18941 -18941 0.00038097 0.00034288 0.00034288 4.6188e+05 2024-05-11 08:41:53,053 INFO [main.py:798]
{rank 0/128} MD step = 454100 step time: 00:00:00.256315 Performance: 25.214 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-11 08:42:02,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454100 90820 89.916 -9137.8 9854.9 -18993 -18993 0.00034288 0.00017144 0.00040002 4.6199e+05 2024-05-11 08:42:29,951 INFO [main.py:798]
{rank 0/128} MD step = 454200 step time: 00:00:00.257076 Performance: 25.216 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-11 08:42:41,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454200 90840 88.96 -9113.4 9750.1 -18864 -18864 0.00022858 0.00028573 0.00038097 4.6211e+05 2024-05-11 08:43:07,871 INFO [main.py:798]
{rank 0/128} MD step = 454300 step time: 00:00:00.269036 Performance: 25.219 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-11 08:43:19,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454300 90860 89.548 -9055.2 9814.6 -18870 -18870 0.00026668 0.00038097 0.00041907 4.6222e+05 2024-05-11 08:43:45,877 INFO [main.py:798]
{rank 0/128} MD step = 454400 step time: 00:00:00.252493 Performance: 25.221 ns/day 0.952 hours/ns 1.460 steps/s 2024-05-11 08:43:57,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 88.858 -9393 9739 -19132 -19132 0.00021906 0.00026668 0.00032383 4.6232e+05 2024-05-11 08:44:24,093 INFO [main.py:798]
{rank 0/128} MD step = 454500 step time: 00:00:00.258121 Performance: 25.224 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-11 08:44:38,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454500 90900 90.34 -9122.4 9901.3 -19024 -19024 0.00045717 0.00026192 0.00045717 4.6244e+05 2024-05-11 08:45:04,828 INFO [main.py:798]
{rank 0/128} MD step = 454600 step time: 00:00:00.256331 Performance: 25.226 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-11 08:45:18,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454600 90920 90.355 -9027 9903 -18930 -18930 0.00040002 0.00034288 0.00044764 4.6257e+05 2024-05-11 08:45:44,446 INFO [main.py:798]
{rank 0/128} MD step = 454700 step time: 00:00:00.277410 Performance: 25.228 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-11 08:45:57,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454700 90940 90.564 -9146 9925.9 -19072 -19072 0.00026668 0.00026668 0.00030478 4.6269e+05 2024-05-11 08:46:27,544 INFO [main.py:798]
{rank 0/128} MD step = 454800 step time: 00:00:00.268732 Performance: 25.230 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-11 08:46:42,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454800 90960 89.224 -9167.1 9779.1 -18946 -18946 0.00019049 0.00028573 0.00040002 4.6284e+05 2024-05-11 08:47:08,749 INFO [main.py:798]
{rank 0/128} MD step = 454900 step time: 00:00:00.281615 Performance: 25.232 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-11 08:47:19,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454900 90980 90.423 -9010.7 9910.5 -18921 -18921 0.00024763 0.00040955 0.00045717 4.6297e+05 2024-05-11 08:47:45,951 INFO [main.py:798]
{rank 0/128} MD step = 455000 step time: 00:00:00.303760 Performance: 25.235 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-11 08:47:58,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 89.492 -9246.4 9808.4 -19055 -19055 0.00041907 0.00030478 0.00053336 4.6306e+05 2024-05-11 08:48:25,103 INFO [main.py:798]
{rank 0/128} MD step = 455100 step time: 00:00:00.264741 Performance: 25.237 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-11 08:48:37,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455100 91020 90.148 -9167.4 9880.3 -19048 -19048 0.0003143 0.00018096 0.00043812 4.6319e+05 2024-05-11 08:49:04,236 INFO [main.py:798]
{rank 0/128} MD step = 455200 step time: 00:00:00.295693 Performance: 25.240 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-11 08:49:20,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455200 91040 89.935 -9208.4 9857 -19065 -19065 0.00020001 0.00026668 0.00036193 4.6331e+05 2024-05-11 08:49:49,259 INFO [main.py:798]
{rank 0/128} MD step = 455300 step time: 00:00:00.260085 Performance: 25.242 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-11 08:50:05,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 89.344 -9195.5 9792.3 -18988 -18988 0.00020954 0.00026668 0.00032383 4.6346e+05 2024-05-11 08:50:33,636 INFO [main.py:798]
{rank 0/128} MD step = 455400 step time: 00:00:00.270123 Performance: 25.244 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-11 08:50:46,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 88.9 -9245.5 9743.5 -18989 -18989 1.9049e-05 0.00028573 0.00038097 4.6357e+05 2024-05-11 08:51:12,928 INFO [main.py:798]
{rank 0/128} MD step = 455500 step time: 00:00:00.265592 Performance: 25.246 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-11 08:51:25,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455500 91100 89.673 -9207.6 9828.2 -19036 -19036 0.00030478 0.00022858 0.00034288 4.6369e+05 2024-05-11 08:51:52,251 INFO [main.py:798]
{rank 0/128} MD step = 455600 step time: 00:00:00.293924 Performance: 25.248 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-11 08:52:05,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 88.877 -9409.6 9741.1 -19151 -19151 0.00015239 0.00022858 0.00038097 4.6378e+05 2024-05-11 08:52:31,947 INFO [main.py:798]
{rank 0/128} MD step = 455700 step time: 00:00:00.264159 Performance: 25.251 ns/day 0.950 hours/ns 1.461 steps/s 2024-05-11 08:52:45,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 90.084 -9252 9873.3 -19125 -19125 0.00034288 0.00016191 0.0004905 4.639e+05 2024-05-11 08:53:11,578 INFO [main.py:798]
{rank 0/128} MD step = 455800 step time: 00:00:00.270678 Performance: 25.253 ns/day 0.950 hours/ns 1.461 steps/s 2024-05-11 08:53:25,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455800 91160 89.638 -9175.5 9824.5 -19000 -19000 0.00026668 0.00030478 0.00047622 4.6401e+05 2024-05-11 08:53:57,999 INFO [main.py:798]
{rank 0/128} MD step = 455900 step time: 00:00:00.283946 Performance: 25.255 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-11 08:54:09,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455900 91180 88.34 -9331.9 9682.1 -19014 -19014 0.00015239 0.00033335 0.00045717 4.6415e+05 2024-05-11 08:54:36,113 INFO [main.py:798]
{rank 0/128} MD step = 456000 step time: 00:00:00.270957 Performance: 25.257 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-11 08:54:49,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 90.584 -9043.5 9928.2 -18972 -18972 0.00022858 0.00030478 0.00032383 4.6427e+05 2024-05-11 08:55:17,896 INFO [main.py:798]
{rank 0/128} MD step = 456100 step time: 00:00:00.294837 Performance: 25.259 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-11 08:55:28,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456100 91220 90.532 -9150 9922.4 -19072 -19072 0.00022858 0.00040002 0.00041907 4.6437e+05 2024-05-11 08:55:54,858 INFO [main.py:798]
{rank 0/128} MD step = 456200 step time: 00:00:00.269603 Performance: 25.262 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-11 08:56:05,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456200 91240 89.589 -9210.1 9819.1 -19029 -19029 0.00033335 0.00034288 0.00030478 4.6452e+05 2024-05-11 08:56:32,154 INFO [main.py:798]
{rank 0/128} MD step = 456300 step time: 00:00:00.271217 Performance: 25.264 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-11 08:56:43,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456300 91260 88.882 -9267.8 9741.6 -19009 -19009 0.0003905 0.00019049 0.0003143 4.6463e+05 2024-05-11 08:57:09,877 INFO [main.py:798]
{rank 0/128} MD step = 456400 step time: 00:00:00.268579 Performance: 25.267 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-11 08:57:23,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 89.784 -9147.6 9840.4 -18988 -18988 0.00043812 0.0003143 0.00028573 4.6472e+05 2024-05-11 08:57:53,134 INFO [main.py:798]
{rank 0/128} MD step = 456500 step time: 00:00:00.267326 Performance: 25.269 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-11 08:58:06,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 88.755 -9162.6 9727.7 -18890 -18890 9.5243e-05 0.00040478 0.00041907 4.6486e+05 2024-05-11 08:58:36,837 INFO [main.py:798]
{rank 0/128} MD step = 456600 step time: 00:00:00.294161 Performance: 25.271 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-11 08:58:50,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456600 91320 89.906 -9030.5 9853.9 -18884 -18884 0.00022858 0.00030478 0.00040002 4.6499e+05 2024-05-11 08:59:19,337 INFO [main.py:798]
{rank 0/128} MD step = 456700 step time: 00:00:00.297942 Performance: 25.273 ns/day 0.950 hours/ns 1.463 steps/s 2024-05-11 08:59:31,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456700 91340 89.807 -9034 9842.9 -18877 -18877 0.00022858 0.00028573 0.00050479 4.6509e+05 2024-05-11 09:00:00,013 INFO [main.py:798]
{rank 0/128} MD step = 456800 step time: 00:00:00.310691 Performance: 25.275 ns/day 0.950 hours/ns 1.463 steps/s 2024-05-11 09:00:14,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456800 91360 90.657 -8998 9936.1 -18934 -18934 0.00025716 0.00034288 0.00022858 4.6519e+05 2024-05-11 09:00:42,029 INFO [main.py:798]
{rank 0/128} MD step = 456900 step time: 00:00:00.266861 Performance: 25.277 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-11 09:00:53,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456900 91380 89.69 -9204.5 9830.1 -19035 -19035 0.00034288 0.00035716 0.00030478 4.6531e+05 2024-05-11 09:01:24,186 INFO [main.py:798]
{rank 0/128} MD step = 457000 step time: 00:00:00.251540 Performance: 25.280 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-11 09:01:35,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457000 91400 90.285 -9130.3 9895.4 -19026 -19026 0.00036193 0.0003524 0.00047622 4.6547e+05 2024-05-11 09:02:02,008 INFO [main.py:798]
{rank 0/128} MD step = 457100 step time: 00:00:00.249810 Performance: 25.282 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-11 09:02:18,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457100 91420 89.382 -9306.9 9796.4 -19103 -19103 0.00011429 0.00045717 0.0003143 4.6557e+05 2024-05-11 09:02:48,707 INFO [main.py:798]
{rank 0/128} MD step = 457200 step time: 00:00:00.271236 Performance: 25.284 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-11 09:02:59,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457200 91440 89.67 -9292.3 9828 -19120 -19120 0.00020954 0.00034288 0.00049527 4.6565e+05 2024-05-11 09:03:27,257 INFO [main.py:798]
{rank 0/128} MD step = 457300 step time: 00:00:00.250456 Performance: 25.286 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-11 09:03:40,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457300 91460 90.687 -8902.5 9939.5 -18842 -18842 0.00026668 0.00041907 0.00057146 4.6582e+05 2024-05-11 09:04:06,808 INFO [main.py:798]
{rank 0/128} MD step = 457400 step time: 00:00:00.256731 Performance: 25.288 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-11 09:04:18,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457400 91480 90.204 -9218.5 9886.5 -19105 -19105 0.00043812 0.00038097 0.00019049 4.6595e+05 2024-05-11 09:04:45,117 INFO [main.py:798]
{rank 0/128} MD step = 457500 step time: 00:00:00.272243 Performance: 25.291 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-11 09:05:00,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457500 91500 88.907 -9231.1 9744.3 -18975 -18975 0 0.00036193 0.00022858 4.6605e+05 2024-05-11 09:05:27,061 INFO [main.py:798]
{rank 0/128} MD step = 457600 step time: 00:00:00.268379 Performance: 25.293 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-11 09:05:40,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457600 91520 89.193 -9317.6 9775.7 -19093 -19093 0.00030478 0.00043812 0.00040002 4.6618e+05 2024-05-11 09:06:10,468 INFO [main.py:798]
{rank 0/128} MD step = 457700 step time: 00:00:00.295756 Performance: 25.295 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-11 09:06:31,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 89.652 -9323.9 9826 -19150 -19150 0.00037145 0.00016668 0.00034288 4.6633e+05 2024-05-11 09:06:58,875 INFO [main.py:798]
{rank 0/128} MD step = 457800 step time: 00:00:00.271759 Performance: 25.297 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-11 09:07:14,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457800 91560 88.918 -9309.6 9745.5 -19055 -19055 0.00030478 0.00041907 0.00034288 4.6643e+05 2024-05-11 09:07:41,860 INFO [main.py:798]
{rank 0/128} MD step = 457900 step time: 00:00:00.295181 Performance: 25.299 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-11 09:07:51,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457900 91580 90.561 -9242.3 9925.6 -19168 -19168 0.00020477 0.00032383 0.00029525 4.6653e+05 2024-05-11 09:08:32,044 INFO [main.py:798]
{rank 0/128} MD step = 458000 step time: 00:00:00.265988 Performance: 25.300 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-11 09:08:44,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 91.487 -9026.9 10027 -19054 -19054 0.00038097 0.00030478 0.00032383 4.6667e+05 2024-05-11 09:09:13,316 INFO [main.py:798]
{rank 0/128} MD step = 458100 step time: 00:00:00.291301 Performance: 25.302 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-11 09:09:26,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 90.582 -9112.7 9927.9 -19041 -19041 0.00057146 0.00032859 0.00024287 4.6679e+05 2024-05-11 09:09:55,839 INFO [main.py:798]
{rank 0/128} MD step = 458200 step time: 00:00:00.250085 Performance: 25.304 ns/day 0.948 hours/ns 1.464 steps/s 2024-05-11 09:10:09,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458200 91640 89.224 -9242 9779.1 -19021 -19021 0.00015239 0.00046669 0.00038097 4.669e+05 2024-05-11 09:10:38,356 INFO [main.py:798]
{rank 0/128} MD step = 458300 step time: 00:00:00.250084 Performance: 25.307 ns/day 0.948 hours/ns 1.464 steps/s 2024-05-11 09:10:50,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 91.512 -9051.5 10030 -19081 -19081 0.00034288 0.00026668 0.00038097 4.6703e+05 2024-05-11 09:11:16,889 INFO [main.py:798]
{rank 0/128} MD step = 458400 step time: 00:00:00.250323 Performance: 25.309 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-11 09:11:28,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458400 91680 90.144 -9026.2 9879.9 -18906 -18906 0.00018096 0.00017144 0.00046669 4.6718e+05 2024-05-11 09:11:57,263 INFO [main.py:798]
{rank 0/128} MD step = 458500 step time: 00:00:00.249995 Performance: 25.311 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-11 09:12:09,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458500 91700 90.666 -9048.4 9937.1 -18986 -18986 0.00011429 0.00041907 0.00030954 4.6727e+05 2024-05-11 09:12:36,506 INFO [main.py:798]
{rank 0/128} MD step = 458600 step time: 00:00:00.251819 Performance: 25.314 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-11 09:12:47,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 89.643 -8998.8 9825 -18824 -18824 0.00023811 0.00049527 0.00049527 4.674e+05 2024-05-11 09:13:14,690 INFO [main.py:798]
{rank 0/128} MD step = 458700 step time: 00:00:00.249999 Performance: 25.316 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-11 09:13:26,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458700 91740 89.894 -8943.2 9852.5 -18796 -18796 0.00016191 0.00028573 0.00045717 4.6751e+05 2024-05-11 09:13:55,974 INFO [main.py:798]
{rank 0/128} MD step = 458800 step time: 00:00:00.250098 Performance: 25.318 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-11 09:14:09,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458800 91760 89.585 -9167.9 9818.7 -18987 -18987 0.00028573 0.00041907 0.00023811 4.6761e+05 2024-05-11 09:14:38,684 INFO [main.py:798]
{rank 0/128} MD step = 458900 step time: 00:00:00.267441 Performance: 25.320 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-11 09:14:49,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458900 91780 88.742 -9189.1 9726.2 -18915 -18915 0.00027621 0.00024763 0.00040002 4.6773e+05 2024-05-11 09:15:17,913 INFO [main.py:798]
{rank 0/128} MD step = 459000 step time: 00:00:00.250210 Performance: 25.323 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-11 09:15:27,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 91.313 -8947.2 10008 -18955 -18955 0.00036193 0.00047622 0.00040002 4.6788e+05 2024-05-11 09:15:57,170 INFO [main.py:798]
{rank 0/128} MD step = 459100 step time: 00:00:00.250097 Performance: 25.325 ns/day 0.948 hours/ns 1.466 steps/s 2024-05-11 09:16:09,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 89.958 -9074.7 9859.5 -18934 -18934 0.00026668 0.00041907 0.00040002 4.6796e+05 2024-05-11 09:16:38,479 INFO [main.py:798]
{rank 0/128} MD step = 459200 step time: 00:00:00.257661 Performance: 25.327 ns/day 0.948 hours/ns 1.466 steps/s 2024-05-11 09:16:49,186 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459200 91840 88.91 -9159.4 9744.6 -18904 -18904 0.00028573 0.00041907 0.00030478 4.6807e+05 2024-05-11 09:17:18,540 INFO [main.py:798]
{rank 0/128} MD step = 459300 step time: 00:00:00.271479 Performance: 25.329 ns/day 0.948 hours/ns 1.466 steps/s 2024-05-11 09:17:29,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459300 91860 89.853 -9043.8 9848 -18892 -18892 0.00015239 0.00036193 0.00043812 4.682e+05 2024-05-11 09:17:58,955 INFO [main.py:798]
{rank 0/128} MD step = 459400 step time: 00:00:00.249690 Performance: 25.332 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-11 09:18:12,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459400 91880 90.114 -9009.3 9876.6 -18886 -18886 0.00028573 0.00038097 0.00022858 4.6832e+05 2024-05-11 09:18:41,675 INFO [main.py:798]
{rank 0/128} MD step = 459500 step time: 00:00:00.250508 Performance: 25.334 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-11 09:18:53,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459500 91900 88.947 -9136.8 9748.7 -18886 -18886 0.00030478 0.00028573 0.00051431 4.6843e+05 2024-05-11 09:19:25,028 INFO [main.py:798]
{rank 0/128} MD step = 459600 step time: 00:00:00.293250 Performance: 25.336 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-11 09:19:35,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459600 91920 89.512 -9011.6 9810.7 -18822 -18822 0.0004786 0.00047622 0.00045717 4.6858e+05 2024-05-11 09:20:04,085 INFO [main.py:798]
{rank 0/128} MD step = 459700 step time: 00:00:00.292274 Performance: 25.338 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-11 09:20:14,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 89.188 -9108.1 9775.1 -18883 -18883 0.0004286 0.00041907 0.00030478 4.6867e+05 2024-05-11 09:20:46,229 INFO [main.py:798]
{rank 0/128} MD step = 459800 step time: 00:00:00.290048 Performance: 25.340 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-11 09:21:03,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459800 91960 89.162 -9324.6 9772.3 -19097 -19097 0.00030478 0.00021906 0.00053336 4.6875e+05 2024-05-11 09:21:30,037 INFO [main.py:798]
{rank 0/128} MD step = 459900 step time: 00:00:00.250531 Performance: 25.342 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-11 09:21:44,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459900 91980 89.792 -9215.2 9841.3 -19057 -19057 1.4287e-05 0.00022858 0.00038097 4.6885e+05 2024-05-11 09:22:11,773 INFO [main.py:798]
{rank 0/128} MD step = 460000 step time: 00:00:00.249925 Performance: 25.344 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-11 09:22:28,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 90.601 -8868.1 9930 -18798 -18798 0.00029525 0.00053336 0.00038097 4.6901e+05 2024-05-11 09:22:55,218 INFO [main.py:798]
{rank 0/128} MD step = 460100 step time: 00:00:00.267300 Performance: 25.346 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-11 09:23:05,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460100 92020 90.076 -9121.7 9872.5 -18994 -18994 0.00019049 0.00045717 0.00028573 4.6909e+05 2024-05-11 09:23:31,847 INFO [main.py:798]
{rank 0/128} MD step = 460200 step time: 00:00:00.265752 Performance: 25.349 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-11 09:23:43,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 90.085 -9047.4 9873.5 -18921 -18921 0.00027621 0.00036193 0.00045717 4.692e+05 2024-05-11 09:24:10,938 INFO [main.py:798]
{rank 0/128} MD step = 460300 step time: 00:00:00.269160 Performance: 25.351 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-11 09:24:21,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 89.51 -9047.5 9810.5 -18858 -18858 0.00015239 0.00036193 0.00027621 4.6931e+05 2024-05-11 09:24:47,775 INFO [main.py:798]
{rank 0/128} MD step = 460400 step time: 00:00:00.249703 Performance: 25.354 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-11 09:24:58,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460400 92080 89.21 -9006.2 9777.5 -18784 -18784 0.00030478 0.00049527 0.00049527 4.6945e+05 2024-05-11 09:25:25,119 INFO [main.py:798]
{rank 0/128} MD step = 460500 step time: 00:00:00.250884 Performance: 25.356 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-11 09:25:32,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460500 92100 89.96 -9074.6 9859.7 -18934 -18934 0.00053336 0.00025716 0.00041907 4.6953e+05 2024-05-11 09:26:02,621 INFO [main.py:798]
{rank 0/128} MD step = 460600 step time: 00:00:00.252561 Performance: 25.359 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-11 09:26:15,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460600 92120 90.202 -9039.4 9886.2 -18926 -18926 0.00030478 0.00034288 0.00051431 4.6965e+05 2024-05-11 09:26:43,988 INFO [main.py:798]
{rank 0/128} MD step = 460700 step time: 00:00:00.249412 Performance: 25.361 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-11 09:26:54,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460700 92140 90.034 -9054.2 9867.8 -18922 -18922 0.00019049 0.00045717 0.00026668 4.6976e+05 2024-05-11 09:27:23,337 INFO [main.py:798]
{rank 0/128} MD step = 460800 step time: 00:00:00.284573 Performance: 25.363 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-11 09:27:40,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460800 92160 89.533 -9041.9 9812.9 -18855 -18855 0.00038097 0.00019049 0.00038097 4.6991e+05 2024-05-11 09:28:06,689 INFO [main.py:798]
{rank 0/128} MD step = 460900 step time: 00:00:00.251267 Performance: 25.365 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-11 09:28:18,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 89.249 -9230 9781.9 -19012 -19012 0.00017144 0.00034288 0.00045717 4.6997e+05 2024-05-11 09:28:45,878 INFO [main.py:798]
{rank 0/128} MD step = 461000 step time: 00:00:00.250451 Performance: 25.367 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-11 09:28:57,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 90.078 -9055.8 9872.6 -18928 -18928 0.00055241 0.00038097 0.00032383 4.701e+05 2024-05-11 09:29:30,052 INFO [main.py:798]
{rank 0/128} MD step = 461100 step time: 00:00:00.250608 Performance: 25.369 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-11 09:29:43,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461100 92220 91.21 -9003.8 9996.7 -19001 -19001 0.00026668 0.00016191 0.00049527 4.7022e+05 2024-05-11 09:30:11,715 INFO [main.py:798]
{rank 0/128} MD step = 461200 step time: 00:00:00.266197 Performance: 25.372 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-11 09:30:23,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461200 92240 89.385 -9161.5 9796.7 -18958 -18958 0.00032383 0.00040002 0.00048574 4.7032e+05 2024-05-11 09:30:50,507 INFO [main.py:798]
{rank 0/128} MD step = 461300 step time: 00:00:00.251323 Performance: 25.374 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-11 09:31:00,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 91.855 -8819.2 10067 -18887 -18887 0.00050479 0.00026668 0.00043812 4.7046e+05 2024-05-11 09:31:28,456 INFO [main.py:798]
{rank 0/128} MD step = 461400 step time: 00:00:00.253724 Performance: 25.376 ns/day 0.946 hours/ns 1.469 steps/s 2024-05-11 09:31:38,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461400 92280 88.391 -9238.2 9687.7 -18926 -18926 0.00034288 0.00034288 0.00019049 4.7058e+05 2024-05-11 09:32:06,214 INFO [main.py:798]
{rank 0/128} MD step = 461500 step time: 00:00:00.249449 Performance: 25.379 ns/day 0.946 hours/ns 1.469 steps/s 2024-05-11 09:32:16,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 89.943 -9042 9857.8 -18900 -18900 0.00026192 0.00036193 0.00045241 4.707e+05 2024-05-11 09:32:45,144 INFO [main.py:798]
{rank 0/128} MD step = 461600 step time: 00:00:00.250192 Performance: 25.381 ns/day 0.946 hours/ns 1.469 steps/s 2024-05-11 09:33:02,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461600 92320 90.886 -9010.9 9961.2 -18972 -18972 0.00029525 0.00040002 0.00034288 4.7077e+05 2024-05-11 09:33:30,928 INFO [main.py:798]
{rank 0/128} MD step = 461700 step time: 00:00:00.250217 Performance: 25.383 ns/day 0.946 hours/ns 1.469 steps/s 2024-05-11 09:33:45,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461700 92340 90.619 -8937.5 9931.9 -18869 -18869 0.00049527 0.00034288 0.00030478 4.709e+05 2024-05-11 09:34:13,354 INFO [main.py:798]
{rank 0/128} MD step = 461800 step time: 00:00:00.250331 Performance: 25.385 ns/day 0.945 hours/ns 1.469 steps/s 2024-05-11 09:34:27,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461800 92360 89.389 -9184.4 9797.1 -18981 -18981 0.00016191 0.00030478 0.00030478 4.7101e+05 2024-05-11 09:34:54,015 INFO [main.py:798]
{rank 0/128} MD step = 461900 step time: 00:00:00.263945 Performance: 25.387 ns/day 0.945 hours/ns 1.469 steps/s 2024-05-11 09:35:05,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461900 92380 90.408 -9293.3 9908.8 -19202 -19202 0.00030478 0.00044288 0.00045717 4.7113e+05 2024-05-11 09:35:33,920 INFO [main.py:798]
{rank 0/128} MD step = 462000 step time: 00:00:00.265203 Performance: 25.389 ns/day 0.945 hours/ns 1.469 steps/s 2024-05-11 09:35:45,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 88.912 -9511.2 9744.9 -19256 -19256 0.00038097 0.00030478 0.00045717 4.7122e+05 2024-05-11 09:36:13,343 INFO [main.py:798]
{rank 0/128} MD step = 462100 step time: 00:00:00.267871 Performance: 25.392 ns/day 0.945 hours/ns 1.469 steps/s 2024-05-11 09:36:22,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462100 92420 90.809 -9287.9 9952.8 -19241 -19241 0.00034288 0.00041907 0.00041907 4.7132e+05 2024-05-11 09:36:49,890 INFO [main.py:798]
{rank 0/128} MD step = 462200 step time: 00:00:00.251327 Performance: 25.394 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-11 09:37:03,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 89.999 -9099.5 9864 -18964 -18964 0.00015239 0.00024763 0.00054289 4.7151e+05 2024-05-11 09:37:30,243 INFO [main.py:798]
{rank 0/128} MD step = 462300 step time: 00:00:00.272637 Performance: 25.397 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-11 09:37:38,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 90.419 -8868.7 9910 -18779 -18779 0.00041907 0.00022858 0.00047622 4.7162e+05 2024-05-11 09:38:08,874 INFO [main.py:798]
{rank 0/128} MD step = 462400 step time: 00:00:00.263374 Performance: 25.399 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-11 09:38:20,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462400 92480 88.559 -9176.7 9706.2 -18883 -18883 0.00030478 0.00038097 0.00043812 4.7174e+05 2024-05-11 09:38:48,901 INFO [main.py:798]
{rank 0/128} MD step = 462500 step time: 00:00:00.250454 Performance: 25.401 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-11 09:38:59,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462500 92500 90.247 -8977.8 9891.1 -18869 -18869 0.00026668 0.00045717 0.00036193 4.7189e+05 2024-05-11 09:39:30,786 INFO [main.py:798]
{rank 0/128} MD step = 462600 step time: 00:00:00.270003 Performance: 25.403 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-11 09:39:38,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 90.614 -8822.6 9931.4 -18754 -18754 0.00034288 0.00032383 0.00038097 4.7201e+05 2024-05-11 09:40:11,448 INFO [main.py:798]
{rank 0/128} MD step = 462700 step time: 00:00:00.304077 Performance: 25.406 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-11 09:40:35,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 90.54 -9020.6 9923.3 -18944 -18944 0.00044764 0.00022858 0.0003524 4.7212e+05 2024-05-11 09:41:05,861 INFO [main.py:798]
{rank 0/128} MD step = 462800 step time: 00:00:00.294456 Performance: 25.407 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-11 09:41:15,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 89.829 -9210.5 9845.3 -19056 -19056 0.00020001 0.00022858 0.00047622 4.7222e+05 2024-05-11 09:41:45,270 INFO [main.py:798]
{rank 0/128} MD step = 462900 step time: 00:00:00.300958 Performance: 25.409 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-11 09:41:55,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462900 92580 90.136 -9314.3 9879 -19193 -19193 0.00036193 0.00032383 0.00045717 4.7235e+05 2024-05-11 09:42:21,940 INFO [main.py:798]
{rank 0/128} MD step = 463000 step time: 00:00:00.270006 Performance: 25.411 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-11 09:42:31,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 90.839 -9005.8 9956.1 -18962 -18962 0.00030478 0.0002143 0.00030478 4.7248e+05 2024-05-11 09:43:01,316 INFO [main.py:798]
{rank 0/128} MD step = 463100 step time: 00:00:00.267207 Performance: 25.414 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-11 09:43:12,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463100 92620 89.545 -8951 9814.2 -18765 -18765 0.00042383 0.00040002 0.00041907 4.7262e+05 2024-05-11 09:43:39,012 INFO [main.py:798]
{rank 0/128} MD step = 463200 step time: 00:00:00.292112 Performance: 25.416 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-11 09:43:48,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463200 92640 90.802 -8997.5 9952 -18950 -18950 0.00026668 0.00040955 0.00044764 4.7271e+05 2024-05-11 09:44:16,280 INFO [main.py:798]
{rank 0/128} MD step = 463300 step time: 00:00:00.269844 Performance: 25.419 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-11 09:44:28,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463300 92660 91.027 -8961.9 9976.7 -18939 -18939 0.00049527 0.00013334 0.00043812 4.7285e+05 2024-05-11 09:44:55,294 INFO [main.py:798]
{rank 0/128} MD step = 463400 step time: 00:00:00.274082 Performance: 25.421 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-11 09:45:06,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463400 92680 90.199 -9109.5 9885.9 -18995 -18995 0.00027621 0.00030478 0.00053336 4.7293e+05 2024-05-11 09:45:33,073 INFO [main.py:798]
{rank 0/128} MD step = 463500 step time: 00:00:00.278832 Performance: 25.423 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-11 09:45:46,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 89.321 -9280.7 9789.7 -19070 -19070 0.00049527 0.00022858 0.00034288 4.7303e+05 2024-05-11 09:46:13,218 INFO [main.py:798]
{rank 0/128} MD step = 463600 step time: 00:00:00.274309 Performance: 25.426 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-11 09:46:24,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463600 92720 90.039 -9036.8 9868.4 -18905 -18905 0.0003905 0.00033335 0.00038097 4.7313e+05 2024-05-11 09:46:51,238 INFO [main.py:798]
{rank 0/128} MD step = 463700 step time: 00:00:00.269279 Performance: 25.428 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-11 09:47:03,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463700 92740 90.414 -8932.8 9909.5 -18842 -18842 0.00038097 0.00040955 0.00034288 4.7328e+05 2024-05-11 09:47:29,452 INFO [main.py:798]
{rank 0/128} MD step = 463800 step time: 00:00:00.274116 Performance: 25.431 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-11 09:47:41,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463800 92760 90.198 -8900.9 9885.8 -18787 -18787 0.00022858 0.00023335 0.00036193 4.7338e+05 2024-05-11 09:48:08,128 INFO [main.py:798]
{rank 0/128} MD step = 463900 step time: 00:00:00.268961 Performance: 25.433 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-11 09:48:24,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 89.782 -9065.7 9840.3 -18906 -18906 0.00026668 0.00057146 0.00045717 4.7347e+05 2024-05-11 09:48:51,705 INFO [main.py:798]
{rank 0/128} MD step = 464000 step time: 00:00:00.266214 Performance: 25.435 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-11 09:49:06,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 90.743 -8799.7 9945.6 -18745 -18745 0.00045717 0.00032383 0.00038097 4.7361e+05 2024-05-11 09:49:39,727 INFO [main.py:798]
{rank 0/128} MD step = 464100 step time: 00:00:00.263741 Performance: 25.436 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-11 09:49:50,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464100 92820 89.741 -8954.3 9835.8 -18790 -18790 0.00041907 0.00030478 0.00041907 4.7371e+05 2024-05-11 09:50:20,299 INFO [main.py:798]
{rank 0/128} MD step = 464200 step time: 00:00:00.359652 Performance: 25.439 ns/day 0.943 hours/ns 1.472 steps/s 2024-05-11 09:50:31,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464200 92840 91.25 -8976 10001 -18977 -18977 0.00040002 0.00034288 0.00023811 4.738e+05 2024-05-11 09:51:01,006 INFO [main.py:798]
{rank 0/128} MD step = 464300 step time: 00:00:00.297937 Performance: 25.441 ns/day 0.943 hours/ns 1.472 steps/s 2024-05-11 09:51:11,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464300 92860 90.513 -9159 9920.3 -19079 -19079 0.00026668 0.00030478 0.0003905 4.7393e+05 2024-05-11 09:51:40,556 INFO [main.py:798]
{rank 0/128} MD step = 464400 step time: 00:00:00.275637 Performance: 25.443 ns/day 0.943 hours/ns 1.472 steps/s 2024-05-11 09:51:52,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464400 92880 89.374 -9053.8 9795.5 -18849 -18849 0.00045717 0.00034288 0.00035716 4.7404e+05 2024-05-11 09:52:20,163 INFO [main.py:798]
{rank 0/128} MD step = 464500 step time: 00:00:00.272615 Performance: 25.445 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-11 09:52:29,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 90.114 -9154.8 9876.6 -19031 -19031 0.00047622 0.00024763 0.0004286 4.7417e+05 2024-05-11 09:52:58,479 INFO [main.py:798]
{rank 0/128} MD step = 464600 step time: 00:00:00.300573 Performance: 25.448 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-11 09:53:13,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464600 92920 89.505 -9398.1 9809.9 -19208 -19208 0.00041907 0.00024763 0.00051431 4.7427e+05 2024-05-11 09:53:40,024 INFO [main.py:798]
{rank 0/128} MD step = 464700 step time: 00:00:00.257943 Performance: 25.450 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-11 09:53:53,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464700 92940 89.791 -9361.8 9841.2 -19203 -19203 0.00028573 0.00045717 0.00040002 4.744e+05 2024-05-11 09:54:20,897 INFO [main.py:798]
{rank 0/128} MD step = 464800 step time: 00:00:00.258424 Performance: 25.452 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-11 09:54:36,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464800 92960 88.237 -9566 9670.9 -19237 -19237 0.00047622 0.00027621 0.00036193 4.7449e+05 2024-05-11 09:55:03,068 INFO [main.py:798]
{rank 0/128} MD step = 464900 step time: 00:00:00.262213 Performance: 25.454 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-11 09:55:16,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464900 92980 89.224 -9332.1 9779.1 -19111 -19111 0.00040002 0.00024287 0.00040002 4.7458e+05 2024-05-11 09:55:45,339 INFO [main.py:798]
{rank 0/128} MD step = 465000 step time: 00:00:00.257523 Performance: 25.456 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-11 09:56:01,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 91.001 -8973.6 9973.9 -18947 -18947 0.00030478 0.00016191 0.00040002 4.7474e+05 2024-05-11 09:56:28,037 INFO [main.py:798]
{rank 0/128} MD step = 465100 step time: 00:00:00.252610 Performance: 25.458 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-11 09:56:41,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465100 93020 91.104 -8895.4 9985.1 -18881 -18881 0.00026668 0.00045717 0.00030478 4.7484e+05 2024-05-11 09:57:11,588 INFO [main.py:798]
{rank 0/128} MD step = 465200 step time: 00:00:00.268752 Performance: 25.460 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-11 09:57:21,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465200 93040 90.049 -9245.7 9869.4 -19115 -19115 0.00022858 0.00030478 0.00038097 4.7498e+05 2024-05-11 09:57:48,041 INFO [main.py:798]
{rank 0/128} MD step = 465300 step time: 00:00:00.255614 Performance: 25.463 ns/day 0.943 hours/ns 1.474 steps/s 2024-05-11 09:57:58,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465300 93060 90.049 -9126.1 9869.5 -18996 -18996 0.00020954 0.00030478 0.00047622 4.751e+05 2024-05-11 09:58:26,150 INFO [main.py:798]
{rank 0/128} MD step = 465400 step time: 00:00:00.261667 Performance: 25.465 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-11 09:58:35,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465400 93080 90.136 -9076.4 9879 -18955 -18955 0.00034288 8.5719e-05 0.00060956 4.7526e+05 2024-05-11 09:59:02,990 INFO [main.py:798]
{rank 0/128} MD step = 465500 step time: 00:00:00.257243 Performance: 25.468 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-11 09:59:13,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465500 93100 90.1 -9175.8 9875.1 -19051 -19051 0.00026668 0.00038097 0.00033335 4.7534e+05 2024-05-11 09:59:40,028 INFO [main.py:798]
{rank 0/128} MD step = 465600 step time: 00:00:00.264100 Performance: 25.470 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-11 09:59:49,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465600 93120 91.089 -9102.1 9983.4 -19086 -19086 0.00040002 0.00054289 0.00053336 4.7544e+05 2024-05-11 10:00:17,677 INFO [main.py:798]
{rank 0/128} MD step = 465700 step time: 00:00:00.252737 Performance: 25.473 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-11 10:00:27,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465700 93140 89.754 -9141.4 9837.1 -18979 -18979 0.00051431 0.00045717 0.00054289 4.7556e+05 2024-05-11 10:00:58,254 INFO [main.py:798]
{rank 0/128} MD step = 465800 step time: 00:00:00.687849 Performance: 25.475 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-11 10:01:14,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465800 93160 88.557 -9229.8 9706 -18936 -18936 0.00056194 0.00034288 0.00030478 4.7567e+05 2024-05-11 10:01:41,072 INFO [main.py:798]
{rank 0/128} MD step = 465900 step time: 00:00:00.254080 Performance: 25.477 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-11 10:01:54,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465900 93180 90.291 -8987.3 9896 -18883 -18883 0.00026668 0.00047622 0.00052384 4.758e+05 2024-05-11 10:02:21,207 INFO [main.py:798]
{rank 0/128} MD step = 466000 step time: 00:00:00.252273 Performance: 25.479 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-11 10:02:32,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 88.665 -9284.8 9717.8 -19003 -19003 0.00041907 0.00028573 0.00032383 4.7589e+05 2024-05-11 10:02:59,193 INFO [main.py:798]
{rank 0/128} MD step = 466100 step time: 00:00:00.252010 Performance: 25.481 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-11 10:03:09,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466100 93220 88.935 -9110.8 9747.3 -18858 -18858 0.00045717 0.00044764 0.00040955 4.7601e+05 2024-05-11 10:03:36,899 INFO [main.py:798]
{rank 0/128} MD step = 466200 step time: 00:00:00.253909 Performance: 25.484 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-11 10:03:53,942 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466200 93240 89.669 -9038.8 9827.8 -18867 -18867 0.00037145 0.00020001 0.00034288 4.7612e+05 2024-05-11 10:04:20,168 INFO [main.py:798]
{rank 0/128} MD step = 466300 step time: 00:00:00.271085 Performance: 25.486 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-11 10:04:30,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 90.339 -9104.7 9901.3 -19006 -19006 0.00017144 0.00030478 0.00053336 4.762e+05 2024-05-11 10:04:56,935 INFO [main.py:798]
{rank 0/128} MD step = 466400 step time: 00:00:00.266937 Performance: 25.488 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-11 10:05:06,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466400 93280 90.47 -9120.3 9915.6 -19036 -19036 0.00037145 0.00038097 0.00053336 4.7632e+05 2024-05-11 10:05:33,791 INFO [main.py:798]
{rank 0/128} MD step = 466500 step time: 00:00:00.253843 Performance: 25.491 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-11 10:05:44,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 90.392 -9274.4 9907 -19181 -19181 0.00030478 0.00027621 0.00057146 4.7643e+05 2024-05-11 10:06:11,086 INFO [main.py:798]
{rank 0/128} MD step = 466600 step time: 00:00:00.255172 Performance: 25.493 ns/day 0.941 hours/ns 1.475 steps/s 2024-05-11 10:06:26,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466600 93320 90.618 -9356 9931.8 -19288 -19288 0.00026668 0.00026668 0.00053336 4.7654e+05 2024-05-11 10:06:52,613 INFO [main.py:798]
{rank 0/128} MD step = 466700 step time: 00:00:00.265851 Performance: 25.495 ns/day 0.941 hours/ns 1.475 steps/s 2024-05-11 10:07:03,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466700 93340 91.736 -9118.6 10054 -19173 -19173 0.0004286 0.00038097 0.00038097 4.7667e+05 2024-05-11 10:07:35,636 INFO [main.py:798]
{rank 0/128} MD step = 466800 step time: 00:00:00.273487 Performance: 25.497 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-11 10:07:47,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466800 93360 90.61 -9257.2 9931 -19188 -19188 0.00036193 0.00036193 0.00051431 4.7676e+05 2024-05-11 10:08:13,507 INFO [main.py:798]
{rank 0/128} MD step = 466900 step time: 00:00:00.282764 Performance: 25.500 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-11 10:08:23,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466900 93380 89.166 -9456.6 9772.7 -19229 -19229 0.00046669 0.00038097 0.00046669 4.7689e+05 2024-05-11 10:08:51,343 INFO [main.py:798]
{rank 0/128} MD step = 467000 step time: 00:00:00.296199 Performance: 25.502 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-11 10:09:03,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467000 93400 89.744 -9370.7 9836.1 -19207 -19207 0.00024763 0.00026668 0.00047622 4.7701e+05 2024-05-11 10:09:29,901 INFO [main.py:798]
{rank 0/128} MD step = 467100 step time: 00:00:00.272827 Performance: 25.505 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-11 10:09:41,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 90.859 -9119.9 9958.2 -19078 -19078 0.00028573 0.00022858 0.00049527 4.7716e+05 2024-05-11 10:10:08,163 INFO [main.py:798]
{rank 0/128} MD step = 467200 step time: 00:00:00.301150 Performance: 25.507 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-11 10:10:21,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467200 93440 90.324 -9180.1 9899.7 -19080 -19080 0.00040002 0.00022858 0.00034288 4.7724e+05 2024-05-11 10:10:49,189 INFO [main.py:798]
{rank 0/128} MD step = 467300 step time: 00:00:00.272651 Performance: 25.509 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-11 10:11:11,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467300 93460 89.731 -9130.3 9834.6 -18965 -18965 0.00030478 0.00041907 0.00034288 4.7737e+05 2024-05-11 10:11:43,158 INFO [main.py:798]
{rank 0/128} MD step = 467400 step time: 00:00:00.293331 Performance: 25.510 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-11 10:11:53,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467400 93480 89.562 -9138.3 9816.1 -18954 -18954 0.00038097 0.00023811 0.00044764 4.7746e+05 2024-05-11 10:12:20,073 INFO [main.py:798]
{rank 0/128} MD step = 467500 step time: 00:00:00.269752 Performance: 25.513 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-11 10:12:32,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 89.914 -8959.9 9854.7 -18815 -18815 0.0003905 0.0003143 0.00038097 4.7757e+05 2024-05-11 10:12:59,332 INFO [main.py:798]
{rank 0/128} MD step = 467600 step time: 00:00:00.292517 Performance: 25.515 ns/day 0.941 hours/ns 1.477 steps/s 2024-05-11 10:13:10,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467600 93520 90.865 -9016.7 9958.9 -18976 -18976 0.00015239 0.00045717 0.00049527 4.7767e+05 2024-05-11 10:13:38,149 INFO [main.py:798]
{rank 0/128} MD step = 467700 step time: 00:00:00.292903 Performance: 25.517 ns/day 0.941 hours/ns 1.477 steps/s 2024-05-11 10:13:50,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 89.853 -9216.6 9848 -19065 -19065 0.00034526 0.00041907 0.00047622 4.7777e+05 2024-05-11 10:14:17,566 INFO [main.py:798]
{rank 0/128} MD step = 467800 step time: 00:00:00.268584 Performance: 25.520 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-11 10:14:29,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 89.935 -9328.3 9857 -19185 -19185 0.00032383 0.00013334 0.00040002 4.7786e+05 2024-05-11 10:14:58,706 INFO [main.py:798]
{rank 0/128} MD step = 467900 step time: 00:00:00.301021 Performance: 25.522 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-11 10:15:08,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467900 93580 90.479 -9360 9916.6 -19277 -19277 0.00030478 0.00034288 0.00036193 4.7797e+05 2024-05-11 10:15:36,004 INFO [main.py:798]
{rank 0/128} MD step = 468000 step time: 00:00:00.269914 Performance: 25.524 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-11 10:15:46,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 90.967 -9193.9 9970.1 -19164 -19164 0.00030478 0.00032383 0.00030478 4.7807e+05 2024-05-11 10:16:16,128 INFO [main.py:798]
{rank 0/128} MD step = 468100 step time: 00:00:00.304758 Performance: 25.526 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-11 10:16:26,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468100 93620 89.454 -9207.8 9804.3 -19012 -19012 0.00034288 0.00041907 0.00055241 4.7818e+05 2024-05-11 10:16:54,038 INFO [main.py:798]
{rank 0/128} MD step = 468200 step time: 00:00:00.278344 Performance: 25.529 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-11 10:17:04,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468200 93640 88.618 -9315.8 9712.7 -19028 -19028 0.00038097 0.00024763 0.00049527 4.7828e+05 2024-05-11 10:17:31,689 INFO [main.py:798]
{rank 0/128} MD step = 468300 step time: 00:00:00.272105 Performance: 25.531 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-11 10:17:49,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468300 93660 89.938 -9073.4 9857.3 -18931 -18931 0.00022858 0.00038097 0.00045717 4.7839e+05 2024-05-11 10:18:20,295 INFO [main.py:798]
{rank 0/128} MD step = 468400 step time: 00:00:00.252339 Performance: 25.533 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-11 10:18:44,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468400 93680 89.93 -9079.2 9856.4 -18936 -18936 0.00056194 0.00017144 0.00045717 4.7851e+05 2024-05-11 10:19:11,202 INFO [main.py:798]
{rank 0/128} MD step = 468500 step time: 00:00:00.300360 Performance: 25.534 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-11 10:19:27,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468500 93700 91.407 -8791.4 10018 -18810 -18810 0.00034288 0.00030478 0.00041907 4.7867e+05 2024-05-11 10:19:54,410 INFO [main.py:798]
{rank 0/128} MD step = 468600 step time: 00:00:00.345613 Performance: 25.536 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-11 10:20:04,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468600 93720 89.783 -9062.8 9840.3 -18903 -18903 0.00022858 0.00021906 0.00034288 4.7874e+05 2024-05-11 10:20:31,865 INFO [main.py:798]
{rank 0/128} MD step = 468700 step time: 00:00:00.294159 Performance: 25.539 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-11 10:20:41,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 90.854 -9038.6 9957.7 -18996 -18996 0.0003143 0.00026668 0.00039526 4.7885e+05 2024-05-11 10:21:08,401 INFO [main.py:798]
{rank 0/128} MD step = 468800 step time: 00:00:00.273313 Performance: 25.541 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-11 10:21:19,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468800 93760 89.717 -9040.5 9833.1 -18874 -18874 0.00030478 0.00034288 0.00040002 4.7897e+05 2024-05-11 10:21:48,048 INFO [main.py:798]
{rank 0/128} MD step = 468900 step time: 00:00:00.303496 Performance: 25.543 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-11 10:21:58,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468900 93780 89.563 -9125.1 9816.2 -18941 -18941 0.00026668 0.00030478 0.00058099 4.791e+05 2024-05-11 10:22:26,643 INFO [main.py:798]
{rank 0/128} MD step = 469000 step time: 00:00:00.265246 Performance: 25.546 ns/day 0.939 hours/ns 1.478 steps/s 2024-05-11 10:22:37,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469000 93800 90.039 -8960.6 9868.4 -18829 -18829 0.00026668 0.00022858 0.00036193 4.7922e+05 2024-05-11 10:23:03,960 INFO [main.py:798]
{rank 0/128} MD step = 469100 step time: 00:00:00.268571 Performance: 25.548 ns/day 0.939 hours/ns 1.478 steps/s 2024-05-11 10:23:22,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469100 93820 89.971 -9128.6 9860.9 -18990 -18990 0.00043812 0.00029525 0.00030478 4.7929e+05 2024-05-11 10:23:52,200 INFO [main.py:798]
{rank 0/128} MD step = 469200 step time: 00:00:00.292311 Performance: 25.550 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-11 10:24:02,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469200 93840 89.074 -9156.8 9762.6 -18919 -18919 0.00024763 0.00029525 0.00032383 4.7939e+05 2024-05-11 10:24:29,361 INFO [main.py:798]
{rank 0/128} MD step = 469300 step time: 00:00:00.272249 Performance: 25.552 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-11 10:24:39,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469300 93860 88.946 -9166.3 9748.6 -18915 -18915 0.00032383 0.00038097 0.00040002 4.795e+05 2024-05-11 10:25:06,393 INFO [main.py:798]
{rank 0/128} MD step = 469400 step time: 00:00:00.272140 Performance: 25.555 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-11 10:25:18,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469400 93880 89.951 -9124.3 9858.7 -18983 -18983 0.00027621 0.00026668 0.0004286 4.7958e+05 2024-05-11 10:25:46,618 INFO [main.py:798]
{rank 0/128} MD step = 469500 step time: 00:00:00.298393 Performance: 25.557 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-11 10:25:59,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 90.879 -8981.1 9960.4 -18942 -18942 0.00034288 0.00041907 0.00038097 4.797e+05 2024-05-11 10:26:25,852 INFO [main.py:798]
{rank 0/128} MD step = 469600 step time: 00:00:00.265184 Performance: 25.559 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-11 10:26:37,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469600 93920 90.447 -9048.2 9913.1 -18961 -18961 7.6195e-05 0.0004286 0.00047622 4.7982e+05 2024-05-11 10:27:04,938 INFO [main.py:798]
{rank 0/128} MD step = 469700 step time: 00:00:00.266774 Performance: 25.561 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-11 10:27:29,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469700 93940 89.362 -9162.4 9794.2 -18957 -18957 0.00022858 0.00047622 0.00030478 4.7993e+05 2024-05-11 10:27:56,429 INFO [main.py:798]
{rank 0/128} MD step = 469800 step time: 00:00:00.267871 Performance: 25.563 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-11 10:28:07,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 88.852 -9255.6 9738.3 -18994 -18994 0.00038097 0.00026668 0.00029049 4.8008e+05 2024-05-11 10:28:34,266 INFO [main.py:798]
{rank 0/128} MD step = 469900 step time: 00:00:00.279128 Performance: 25.565 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-11 10:28:44,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 89.557 -9045.7 9815.5 -18861 -18861 0.0003905 0.00043812 0.00040955 4.8019e+05 2024-05-11 10:29:12,863 INFO [main.py:798]
{rank 0/128} MD step = 470000 step time: 00:00:00.270839 Performance: 25.567 ns/day 0.939 hours/ns 1.480 steps/s 2024-05-11 10:29:25,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470000 94000 90.192 -9162.8 9885.2 -19048 -19048 0.00019049 0.00034288 0.00046669 4.8028e+05 2024-05-11 10:29:53,387 INFO [main.py:798]
{rank 0/128} MD step = 470100 step time: 00:00:00.266276 Performance: 25.570 ns/day 0.939 hours/ns 1.480 steps/s 2024-05-11 10:30:05,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470100 94020 89.323 -9057.1 9789.9 -18847 -18847 0.00034288 0.00026668 0.00034288 4.8043e+05 2024-05-11 10:30:39,190 INFO [main.py:798]
{rank 0/128} MD step = 470200 step time: 00:00:00.272274 Performance: 25.571 ns/day 0.939 hours/ns 1.480 steps/s 2024-05-11 10:30:51,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470200 94040 89.607 -9052.7 9821 -18874 -18874 0.00026668 0.00012382 0.00034288 4.8059e+05 2024-05-11 10:31:19,367 INFO [main.py:798]
{rank 0/128} MD step = 470300 step time: 00:00:00.266655 Performance: 25.574 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-11 10:31:29,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470300 94060 89.594 -9139.1 9819.6 -18959 -18959 0.00020954 9.5243e-05 0.00032383 4.8065e+05 2024-05-11 10:31:57,314 INFO [main.py:798]
{rank 0/128} MD step = 470400 step time: 00:00:00.290289 Performance: 25.576 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-11 10:32:09,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 90.969 -8786.1 9970.3 -18756 -18756 0.00027621 0.00041907 0.00041907 4.8079e+05 2024-05-11 10:32:35,001 INFO [main.py:798]
{rank 0/128} MD step = 470500 step time: 00:00:00.249635 Performance: 25.578 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-11 10:32:45,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 90.243 -9012.9 9890.7 -18904 -18904 0.00024763 0.00028573 0.00045717 4.8087e+05 2024-05-11 10:33:13,275 INFO [main.py:798]
{rank 0/128} MD step = 470600 step time: 00:00:00.249812 Performance: 25.581 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-11 10:33:26,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470600 94120 90.038 -9080.6 9868.2 -18949 -18949 0.00045717 0.00026668 0.00043812 4.81e+05 2024-05-11 10:33:55,799 INFO [main.py:798]
{rank 0/128} MD step = 470700 step time: 00:00:00.266546 Performance: 25.583 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-11 10:34:07,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470700 94140 89.24 -8992.4 9780.8 -18773 -18773 0.00024763 0.00012382 0.00053336 4.8115e+05 2024-05-11 10:34:36,219 INFO [main.py:798]
{rank 0/128} MD step = 470800 step time: 00:00:00.249003 Performance: 25.585 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-11 10:34:46,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470800 94160 90.785 -8799.8 9950.2 -18750 -18750 0.00030478 0.00019049 0.00053336 4.8125e+05 2024-05-11 10:35:13,832 INFO [main.py:798]
{rank 0/128} MD step = 470900 step time: 00:00:00.263869 Performance: 25.587 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-11 10:35:23,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470900 94180 90.151 -8966.3 9880.7 -18847 -18847 0.00030478 0.00023811 0.00041431 4.8136e+05 2024-05-11 10:35:52,217 INFO [main.py:798]
{rank 0/128} MD step = 471000 step time: 00:00:00.267293 Performance: 25.590 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-11 10:36:04,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471000 94200 89.674 -8868.9 9828.4 -18697 -18697 0.00022858 0.00015239 0.00045717 4.8146e+05 2024-05-11 10:36:36,714 INFO [main.py:798]
{rank 0/128} MD step = 471100 step time: 00:00:00.293854 Performance: 25.591 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-11 10:36:48,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471100 94220 88.903 -8858.6 9743.9 -18603 -18603 0.00026668 0.00030478 0.00038097 4.8157e+05 2024-05-11 10:37:15,379 INFO [main.py:798]
{rank 0/128} MD step = 471200 step time: 00:00:00.272872 Performance: 25.594 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-11 10:37:26,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471200 94240 90.593 -8746.9 9929.1 -18676 -18676 0.00033335 0.00026668 0.00026668 4.817e+05 2024-05-11 10:37:53,378 INFO [main.py:798]
{rank 0/128} MD step = 471300 step time: 00:00:00.290228 Performance: 25.596 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-11 10:38:08,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471300 94260 91.935 -8826.4 10076 -18903 -18903 0.00026668 0.00022858 0.00041907 4.8178e+05 2024-05-11 10:38:36,981 INFO [main.py:798]
{rank 0/128} MD step = 471400 step time: 00:00:00.291177 Performance: 25.598 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-11 10:38:51,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471400 94280 89.397 -9092.2 9798 -18890 -18890 0.00045717 0.00034288 0.00057146 4.8192e+05 2024-05-11 10:39:19,072 INFO [main.py:798]
{rank 0/128} MD step = 471500 step time: 00:00:00.250565 Performance: 25.600 ns/day 0.937 hours/ns 1.481 steps/s 2024-05-11 10:39:30,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471500 94300 89.43 -9070 9801.7 -18872 -18872 0.00024763 0.00028573 0.00028573 4.8204e+05 2024-05-11 10:39:57,403 INFO [main.py:798]
{rank 0/128} MD step = 471600 step time: 00:00:00.270183 Performance: 25.602 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-11 10:40:08,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 90.45 -8979.3 9913.5 -18893 -18893 0.00030478 0.00030478 0.00038693 4.8216e+05 2024-05-11 10:40:40,492 INFO [main.py:798]
{rank 0/128} MD step = 471700 step time: 00:00:00.266153 Performance: 25.604 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-11 10:40:52,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471700 94340 90.598 -8928.5 9929.6 -18858 -18858 0.00017144 0.00036193 0.00038097 4.8226e+05 2024-05-11 10:41:19,150 INFO [main.py:798]
{rank 0/128} MD step = 471800 step time: 00:00:00.263893 Performance: 25.607 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-11 10:41:32,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471800 94360 89.246 -9046.2 9781.5 -18828 -18828 0.00022858 0.0003143 0.00030478 4.8238e+05 2024-05-11 10:42:08,015 INFO [main.py:798]
{rank 0/128} MD step = 471900 step time: 00:00:00.290144 Performance: 25.608 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-11 10:42:20,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471900 94380 88.611 -9111.9 9711.9 -18824 -18824 0.00026668 0.00038097 0.00051908 4.8251e+05 2024-05-11 10:42:48,883 INFO [main.py:798]
{rank 0/128} MD step = 472000 step time: 00:00:00.250747 Performance: 25.610 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-11 10:43:14,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472000 94400 89.22 -9230.9 9778.6 -19010 -19010 0.00019049 0.00026668 0.00048098 4.8259e+05 2024-05-11 10:43:41,195 INFO [main.py:798]
{rank 0/128} MD step = 472100 step time: 00:00:00.277638 Performance: 25.612 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-11 10:43:53,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472100 94420 87.93 -9236 9637.2 -18873 -18873 0.0005286 0.0003905 0.00047622 4.8272e+05 2024-05-11 10:44:20,062 INFO [main.py:798]
{rank 0/128} MD step = 472200 step time: 00:00:00.266896 Performance: 25.614 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-11 10:44:30,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472200 94440 89.644 -9003.9 9825 -18829 -18829 0.00032383 0.00030478 0.00046669 4.8282e+05 2024-05-11 10:44:56,624 INFO [main.py:798]
{rank 0/128} MD step = 472300 step time: 00:00:00.267671 Performance: 25.616 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-11 10:45:08,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472300 94460 89.178 -9121.7 9774 -18896 -18896 0.00019049 0.00027621 0.00041907 4.8295e+05 2024-05-11 10:45:35,169 INFO [main.py:798]
{rank 0/128} MD step = 472400 step time: 00:00:00.256028 Performance: 25.619 ns/day 0.937 hours/ns 1.483 steps/s 2024-05-11 10:45:47,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472400 94480 89.525 -8990.5 9812.1 -18803 -18803 0.00028573 0.00034288 0.00041907 4.8304e+05 2024-05-11 10:46:18,499 INFO [main.py:798]
{rank 0/128} MD step = 472500 step time: 00:00:00.286777 Performance: 25.621 ns/day 0.937 hours/ns 1.483 steps/s 2024-05-11 10:46:29,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 90.051 -9013.7 9869.8 -18883 -18883 0.00034288 0.00036193 0.00026192 4.8314e+05 2024-05-11 10:46:57,108 INFO [main.py:798]
{rank 0/128} MD step = 472600 step time: 00:00:00.267086 Performance: 25.623 ns/day 0.937 hours/ns 1.483 steps/s 2024-05-11 10:47:04,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 90.562 -8830.7 9925.7 -18756 -18756 0.00034288 0.00038097 0.00040002 4.8327e+05 2024-05-11 10:47:34,270 INFO [main.py:798]
{rank 0/128} MD step = 472700 step time: 00:00:00.261789 Performance: 25.625 ns/day 0.937 hours/ns 1.483 steps/s 2024-05-11 10:47:44,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472700 94540 90.821 -8597.1 9954.1 -18551 -18551 0.00030478 0.00012382 0.00045717 4.8344e+05 2024-05-11 10:48:12,072 INFO [main.py:798]
{rank 0/128} MD step = 472800 step time: 00:00:00.250223 Performance: 25.628 ns/day 0.936 hours/ns 1.483 steps/s 2024-05-11 10:48:28,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472800 94560 91.2 -8812.3 9995.7 -18808 -18808 0.00034288 0.00029525 0.00055241 4.8349e+05 2024-05-11 10:48:58,687 INFO [main.py:798]
{rank 0/128} MD step = 472900 step time: 00:00:00.284476 Performance: 25.629 ns/day 0.936 hours/ns 1.483 steps/s 2024-05-11 10:49:10,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 90.714 -8732.7 9942.3 -18675 -18675 0.00041907 0.00038097 0.00048574 4.836e+05 2024-05-11 10:49:36,626 INFO [main.py:798]
{rank 0/128} MD step = 473000 step time: 00:00:00.282238 Performance: 25.632 ns/day 0.936 hours/ns 1.483 steps/s 2024-05-11 10:49:46,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473000 94600 90.047 -8803.6 9869.2 -18673 -18673 0.00026192 0.00043336 0.00034288 4.8375e+05 2024-05-11 10:50:13,202 INFO [main.py:798]
{rank 0/128} MD step = 473100 step time: 00:00:00.273508 Performance: 25.634 ns/day 0.936 hours/ns 1.483 steps/s 2024-05-11 10:50:23,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473100 94620 91.081 -8608.1 9982.5 -18591 -18591 0.00024763 0.00029525 0.00041907 4.8388e+05 2024-05-11 10:50:54,396 INFO [main.py:798]
{rank 0/128} MD step = 473200 step time: 00:00:00.269752 Performance: 25.636 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-11 10:51:07,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473200 94640 89.688 -8803 9829.9 -18633 -18633 0.00022858 0.00016191 0.00046669 4.8396e+05 2024-05-11 10:51:36,084 INFO [main.py:798]
{rank 0/128} MD step = 473300 step time: 00:00:00.266839 Performance: 25.639 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-11 10:51:45,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473300 94660 90.563 -8499.1 9925.8 -18425 -18425 0.00014287 0.00041907 0.00053336 4.8411e+05 2024-05-11 10:52:18,595 INFO [main.py:798]
{rank 0/128} MD step = 473400 step time: 00:00:00.287728 Performance: 25.641 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-11 10:52:28,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473400 94680 88.395 -8907.9 9688.2 -18596 -18596 0.00020954 0.00015239 0.00049527 4.8422e+05 2024-05-11 10:52:55,346 INFO [main.py:798]
{rank 0/128} MD step = 473500 step time: 00:00:00.269191 Performance: 25.643 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-11 10:53:04,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473500 94700 91.249 -8431.7 10001 -18433 -18433 0.00047622 0.00030478 0.00043812 4.8434e+05 2024-05-11 10:53:34,652 INFO [main.py:798]
{rank 0/128} MD step = 473600 step time: 00:00:00.264782 Performance: 25.645 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-11 10:53:45,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 91.023 -8447.5 9976.2 -18424 -18424 0.00023811 0.00020954 0.00036193 4.8446e+05 2024-05-11 10:54:13,340 INFO [main.py:798]
{rank 0/128} MD step = 473700 step time: 00:00:00.269283 Performance: 25.648 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-11 10:54:20,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473700 94740 89.866 -8648.2 9849.4 -18498 -18498 0.00043812 0.0003143 0.00043812 4.8456e+05 2024-05-11 10:54:50,279 INFO [main.py:798]
{rank 0/128} MD step = 473800 step time: 00:00:00.276507 Performance: 25.650 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-11 10:54:59,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473800 94760 89.453 -8676.6 9804.2 -18481 -18481 0.00053336 0.00028573 0.00041907 4.8469e+05 2024-05-11 10:55:26,435 INFO [main.py:798]
{rank 0/128} MD step = 473900 step time: 00:00:00.270816 Performance: 25.652 ns/day 0.936 hours/ns 1.485 steps/s 2024-05-11 10:55:36,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473900 94780 89.193 -8673.5 9775.6 -18449 -18449 0.00015239 0.00055241 0.00050479 4.8481e+05 2024-05-11 10:56:04,351 INFO [main.py:798]
{rank 0/128} MD step = 474000 step time: 00:00:00.263114 Performance: 25.655 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-11 10:56:16,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 91.522 -8346.3 10031 -18377 -18377 0.00019049 0.00041907 0.00045717 4.8495e+05 2024-05-11 10:56:42,884 INFO [main.py:798]
{rank 0/128} MD step = 474100 step time: 00:00:00.275732 Performance: 25.657 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-11 10:56:53,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474100 94820 89.483 -8728.8 9807.5 -18536 -18536 0.00024763 0.00040002 0.00030002 4.8503e+05 2024-05-11 10:57:19,754 INFO [main.py:798]
{rank 0/128} MD step = 474200 step time: 00:00:00.250350 Performance: 25.660 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-11 10:57:36,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474200 94840 89.686 -8544.3 9829.6 -18374 -18374 0.00038097 0.00028573 0.0004286 4.8514e+05 2024-05-11 10:58:03,929 INFO [main.py:798]
{rank 0/128} MD step = 474300 step time: 00:00:00.298580 Performance: 25.661 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-11 10:58:14,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474300 94860 89.682 -8487.9 9829.3 -18317 -18317 0.00027621 0.00022858 0.00046193 4.8526e+05 2024-05-11 10:58:40,801 INFO [main.py:798]
{rank 0/128} MD step = 474400 step time: 00:00:00.260660 Performance: 25.664 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-11 10:59:01,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 88.597 -8697.2 9710.4 -18408 -18408 0.00026668 0.00019049 0.00045717 4.8538e+05 2024-05-11 10:59:28,246 INFO [main.py:798]
{rank 0/128} MD step = 474500 step time: 00:00:00.282872 Performance: 25.666 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-11 10:59:36,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 89.017 -8592 9756.3 -18348 -18348 0.00023811 0.00041907 0.00019049 4.8549e+05 2024-05-11 11:00:06,296 INFO [main.py:798]
{rank 0/128} MD step = 474600 step time: 00:00:00.263903 Performance: 25.668 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-11 11:00:16,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474600 94920 90.759 -8451.2 9947.3 -18399 -18399 0.0003524 0.0003143 0.00050479 4.8559e+05 2024-05-11 11:00:43,243 INFO [main.py:798]
{rank 0/128} MD step = 474700 step time: 00:00:00.265709 Performance: 25.670 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-11 11:00:53,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474700 94940 90.908 -8346.1 9963.6 -18310 -18310 0.00036193 0.00041907 0.00047622 4.8569e+05 2024-05-11 11:01:20,146 INFO [main.py:798]
{rank 0/128} MD step = 474800 step time: 00:00:00.263904 Performance: 25.673 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-11 11:01:35,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474800 94960 89.205 -8485.2 9776.9 -18262 -18262 0.00029049 0.00026668 0.0005286 4.8579e+05 2024-05-11 11:02:02,647 INFO [main.py:798]
{rank 0/128} MD step = 474900 step time: 00:00:00.268568 Performance: 25.675 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-11 11:02:12,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474900 94980 89.715 -8548.4 9832.9 -18381 -18381 0.00041907 0.00015239 0.00045717 4.859e+05 2024-05-11 11:02:40,330 INFO [main.py:798]
{rank 0/128} MD step = 475000 step time: 00:00:00.259985 Performance: 25.677 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-11 11:02:51,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 90.626 -8549.2 9932.7 -18482 -18482 0.00036193 0.00034288 0.00038812 4.8597e+05 2024-05-11 11:03:17,956 INFO [main.py:798]
{rank 0/128} MD step = 475100 step time: 00:00:00.255895 Performance: 25.680 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-11 11:03:28,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475100 95020 90.641 -8595.7 9934.4 -18530 -18530 0.00033335 0.00020954 0.00038097 4.8607e+05 2024-05-11 11:03:55,792 INFO [main.py:798]
{rank 0/128} MD step = 475200 step time: 00:00:00.269971 Performance: 25.682 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-11 11:04:12,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 91.48 -8442.5 10026 -18469 -18469 0.00032383 0.00040002 0.00033335 4.862e+05 2024-05-11 11:04:38,795 INFO [main.py:798]
{rank 0/128} MD step = 475300 step time: 00:00:00.277672 Performance: 25.684 ns/day 0.934 hours/ns 1.486 steps/s 2024-05-11 11:04:48,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475300 95060 89.66 -8689.1 9826.8 -18516 -18516 0.00040002 0.00038097 0.00053336 4.863e+05 2024-05-11 11:05:18,413 INFO [main.py:798]
{rank 0/128} MD step = 475400 step time: 00:00:00.310861 Performance: 25.686 ns/day 0.934 hours/ns 1.486 steps/s 2024-05-11 11:05:29,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475400 95080 90.642 -8515 9934.5 -18449 -18449 0.00019049 0.00049527 0.00038097 4.8643e+05 2024-05-11 11:05:55,745 INFO [main.py:798]
{rank 0/128} MD step = 475500 step time: 00:00:00.250031 Performance: 25.688 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-11 11:06:11,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475500 95100 90.083 -8682.3 9873.2 -18555 -18555 0.00017144 0.00023811 0.00053336 4.865e+05 2024-05-11 11:06:39,395 INFO [main.py:798]
{rank 0/128} MD step = 475600 step time: 00:00:00.272755 Performance: 25.690 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-11 11:06:50,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475600 95120 89.9 -8728.3 9853.2 -18581 -18581 0.00060956 0.00024763 0.00045717 4.8662e+05 2024-05-11 11:07:17,107 INFO [main.py:798]
{rank 0/128} MD step = 475700 step time: 00:00:00.277884 Performance: 25.693 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-11 11:07:28,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475700 95140 90.313 -8510.1 9898.4 -18409 -18409 0.00022858 0.00030478 0.00045717 4.8674e+05 2024-05-11 11:07:56,477 INFO [main.py:798]
{rank 0/128} MD step = 475800 step time: 00:00:00.270212 Performance: 25.695 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-11 11:08:10,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475800 95160 89.104 -8635.2 9765.9 -18401 -18401 0.00030478 0.00028573 0.00040002 4.868e+05 2024-05-11 11:08:37,448 INFO [main.py:798]
{rank 0/128} MD step = 475900 step time: 00:00:00.297901 Performance: 25.697 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-11 11:08:47,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475900 95180 89.748 -8748.3 9836.5 -18585 -18585 0.00040002 0.00028573 0.00036193 4.8693e+05 2024-05-11 11:09:17,733 INFO [main.py:798]
{rank 0/128} MD step = 476000 step time: 00:00:00.272202 Performance: 25.699 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-11 11:09:30,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476000 95200 90.304 -8723.4 9897.4 -18621 -18621 0.00026668 0.00025716 0.00036193 4.8703e+05 2024-05-11 11:09:59,898 INFO [main.py:798]
{rank 0/128} MD step = 476100 step time: 00:00:00.280462 Performance: 25.701 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-11 11:10:12,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 91.483 -8488.9 10027 -18515 -18515 0.00049527 3.8097e-05 0.00053336 4.8717e+05 2024-05-11 11:10:38,597 INFO [main.py:798]
{rank 0/128} MD step = 476200 step time: 00:00:00.282173 Performance: 25.704 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-11 11:10:49,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476200 95240 89.426 -8670 9801.2 -18471 -18471 0.00028573 0.00020954 0.00049527 4.8725e+05 2024-05-11 11:11:17,425 INFO [main.py:798]
{rank 0/128} MD step = 476300 step time: 00:00:00.295329 Performance: 25.706 ns/day 0.934 hours/ns 1.488 steps/s 2024-05-11 11:11:30,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476300 95260 89.235 -8799.2 9780.3 -18580 -18580 0.00019049 0.00030478 0.00020954 4.8731e+05 2024-05-11 11:12:01,475 INFO [main.py:798]
{rank 0/128} MD step = 476400 step time: 00:00:00.267697 Performance: 25.708 ns/day 0.934 hours/ns 1.488 steps/s 2024-05-11 11:12:08,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476400 95280 89.506 -8751.9 9810 -18562 -18562 0.00022858 0.00026668 0.00041907 4.8747e+05 2024-05-11 11:12:49,735 INFO [main.py:798]
{rank 0/128} MD step = 476500 step time: 00:00:00.267370 Performance: 25.709 ns/day 0.934 hours/ns 1.488 steps/s 2024-05-11 11:13:03,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476500 95300 89.867 -8574.6 9849.5 -18424 -18424 0.00017144 0.00028573 0.0003905 4.8758e+05 2024-05-11 11:13:33,494 INFO [main.py:798]
{rank 0/128} MD step = 476600 step time: 00:00:00.295890 Performance: 25.711 ns/day 0.933 hours/ns 1.488 steps/s 2024-05-11 11:13:46,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476600 95320 89.051 -8692.3 9760 -18452 -18452 0.00015239 0.00040002 0.00039526 4.8766e+05 2024-05-11 11:14:16,365 INFO [main.py:798]
{rank 0/128} MD step = 476700 step time: 00:00:00.297587 Performance: 25.713 ns/day 0.933 hours/ns 1.488 steps/s 2024-05-11 11:14:32,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476700 95340 89.753 -8709.3 9837 -18546 -18546 0.00041907 0.00028573 0.00026668 4.8777e+05 2024-05-11 11:15:00,496 INFO [main.py:798]
{rank 0/128} MD step = 476800 step time: 00:00:00.252933 Performance: 25.715 ns/day 0.933 hours/ns 1.488 steps/s 2024-05-11 11:15:11,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476800 95360 90.283 -8662.8 9895.1 -18558 -18558 0.00032383 0.0003143 0.00049527 4.8791e+05 2024-05-11 11:15:40,939 INFO [main.py:798]
{rank 0/128} MD step = 476900 step time: 00:00:00.251825 Performance: 25.717 ns/day 0.933 hours/ns 1.488 steps/s 2024-05-11 11:15:52,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476900 95380 89.799 -8758.9 9842.1 -18601 -18601 0.00026668 0.00027621 0.00053336 4.8799e+05 2024-05-11 11:16:19,465 INFO [main.py:798]
{rank 0/128} MD step = 477000 step time: 00:00:00.252262 Performance: 25.719 ns/day 0.933 hours/ns 1.488 steps/s 2024-05-11 11:16:30,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 90.554 -8451.9 9924.8 -18377 -18377 0.00036193 0.00055241 0.00047622 4.881e+05 2024-05-11 11:16:57,099 INFO [main.py:798]
{rank 0/128} MD step = 477100 step time: 00:00:00.249602 Performance: 25.722 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-11 11:17:09,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477100 95420 90.226 -8477.2 9888.8 -18366 -18366 0.00038097 0.00030478 0.00032383 4.8824e+05 2024-05-11 11:17:39,032 INFO [main.py:798]
{rank 0/128} MD step = 477200 step time: 00:00:00.250944 Performance: 25.724 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-11 11:17:51,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477200 95440 90.497 -8457.3 9918.5 -18376 -18376 0.00026668 0.00028573 0.00029525 4.8832e+05 2024-05-11 11:18:19,914 INFO [main.py:798]
{rank 0/128} MD step = 477300 step time: 00:00:00.250213 Performance: 25.726 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-11 11:18:30,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 90.416 -8558 9909.7 -18468 -18468 0.00022858 0.00040002 0.00032383 4.8841e+05 2024-05-11 11:18:57,712 INFO [main.py:798]
{rank 0/128} MD step = 477400 step time: 00:00:00.250344 Performance: 25.728 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-11 11:19:05,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477400 95480 90.236 -8316.2 9889.9 -18206 -18206 0.00026668 0.00028573 0.00040002 4.8855e+05 2024-05-11 11:19:35,700 INFO [main.py:798]
{rank 0/128} MD step = 477500 step time: 00:00:00.250538 Performance: 25.731 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-11 11:19:46,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 90.376 -8523.6 9905.3 -18429 -18429 0.00026668 0.00038097 0.00050955 4.8865e+05 2024-05-11 11:20:17,386 INFO [main.py:798]
{rank 0/128} MD step = 477600 step time: 00:00:00.249615 Performance: 25.733 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-11 11:20:28,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477600 95520 90.184 -8598.7 9884.3 -18483 -18483 0.00015715 0.00028573 0.00036193 4.8878e+05 2024-05-11 11:20:55,038 INFO [main.py:798]
{rank 0/128} MD step = 477700 step time: 00:00:00.251274 Performance: 25.735 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-11 11:21:07,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477700 95540 90.838 -8678.8 9956 -18635 -18635 0.0004286 9.5243e-05 0.00045717 4.8889e+05 2024-05-11 11:21:37,020 INFO [main.py:798]
{rank 0/128} MD step = 477800 step time: 00:00:00.251455 Performance: 25.737 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-11 11:21:47,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477800 95560 89.292 -8628.9 9786.5 -18415 -18415 0.00022858 0.00030478 0.00053336 4.8902e+05 2024-05-11 11:22:17,556 INFO [main.py:798]
{rank 0/128} MD step = 477900 step time: 00:00:00.250691 Performance: 25.739 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-11 11:22:32,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477900 95580 91.01 -8369.8 9974.8 -18345 -18345 0.00034288 0.00025716 0.00034288 4.8918e+05 2024-05-11 11:23:01,791 INFO [main.py:798]
{rank 0/128} MD step = 478000 step time: 00:00:00.251272 Performance: 25.741 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-11 11:23:12,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478000 95600 89.354 -8726.5 9793.4 -18520 -18520 0.00034288 0.00040002 0.00049527 4.8926e+05 2024-05-11 11:23:39,888 INFO [main.py:798]
{rank 0/128} MD step = 478100 step time: 00:00:00.289797 Performance: 25.743 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-11 11:23:49,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478100 95620 90.889 -8510.5 9961.5 -18472 -18472 0.00024763 7.6195e-05 0.00041907 4.8937e+05 2024-05-11 11:24:16,997 INFO [main.py:798]
{rank 0/128} MD step = 478200 step time: 00:00:00.269984 Performance: 25.746 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-11 11:24:26,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478200 95640 89.584 -8730 9818.5 -18548 -18548 0.00027621 0.00011429 0.0003524 4.8947e+05 2024-05-11 11:24:53,407 INFO [main.py:798]
{rank 0/128} MD step = 478300 step time: 00:00:00.266404 Performance: 25.748 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-11 11:25:05,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478300 95660 90.717 -8635.7 9942.7 -18578 -18578 9.5243e-05 0.00022858 0.00041907 4.8955e+05 2024-05-11 11:25:32,767 INFO [main.py:798]
{rank 0/128} MD step = 478400 step time: 00:00:00.285102 Performance: 25.750 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-11 11:25:44,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478400 95680 89.792 -8627.4 9841.3 -18469 -18469 0.00021906 0.00030478 0.00055241 4.8967e+05 2024-05-11 11:26:10,942 INFO [main.py:798]
{rank 0/128} MD step = 478500 step time: 00:00:00.261157 Performance: 25.753 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-11 11:26:21,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 88.4 -8703.9 9688.8 -18393 -18393 0.00024763 0.00032383 0.00030478 4.8977e+05 2024-05-11 11:26:51,701 INFO [main.py:798]
{rank 0/128} MD step = 478600 step time: 00:00:00.295236 Performance: 25.755 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-11 11:27:03,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478600 95720 91.265 -8421.7 10003 -18424 -18424 0.00032383 0.00030478 0.00026668 4.8992e+05 2024-05-11 11:27:33,973 INFO [main.py:798]
{rank 0/128} MD step = 478700 step time: 00:00:00.291843 Performance: 25.757 ns/day 0.932 hours/ns 1.491 steps/s 2024-05-11 11:27:49,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478700 95740 89.277 -8625.1 9784.8 -18410 -18410 0.00037145 0.00025716 0.00038097 4.9001e+05 2024-05-11 11:28:20,593 INFO [main.py:798]
{rank 0/128} MD step = 478800 step time: 00:00:00.292218 Performance: 25.758 ns/day 0.932 hours/ns 1.491 steps/s 2024-05-11 11:28:30,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478800 95760 90.127 -8645.2 9878.1 -18523 -18523 0.00029525 0.00034288 0.00045717 4.9008e+05 2024-05-11 11:29:02,219 INFO [main.py:798]
{rank 0/128} MD step = 478900 step time: 00:00:00.294161 Performance: 25.760 ns/day 0.932 hours/ns 1.491 steps/s 2024-05-11 11:29:17,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478900 95780 90.262 -8512.4 9892.9 -18405 -18405 0.00029525 0.00034288 0.00052384 4.9022e+05 2024-05-11 11:29:44,039 INFO [main.py:798]
{rank 0/128} MD step = 479000 step time: 00:00:00.250331 Performance: 25.762 ns/day 0.932 hours/ns 1.491 steps/s 2024-05-11 11:29:56,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479000 95800 89.803 -8598.5 9842.5 -18441 -18441 0.00032383 0.00038097 0.00049527 4.9033e+05 2024-05-11 11:30:26,621 INFO [main.py:798]
{rank 0/128} MD step = 479100 step time: 00:00:00.250530 Performance: 25.764 ns/day 0.932 hours/ns 1.491 steps/s 2024-05-11 11:30:37,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 90.463 -8605.4 9914.8 -18520 -18520 0.00020001 0.00026668 0.00040002 4.9043e+05 2024-05-11 11:31:06,513 INFO [main.py:798]
{rank 0/128} MD step = 479200 step time: 00:00:00.251512 Performance: 25.767 ns/day 0.931 hours/ns 1.491 steps/s 2024-05-11 11:31:17,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479200 95840 91.285 -8526.6 10005 -18531 -18531 0.00026668 0.00026668 0.00036193 4.9056e+05 2024-05-11 11:31:46,513 INFO [main.py:798]
{rank 0/128} MD step = 479300 step time: 00:00:00.249460 Performance: 25.769 ns/day 0.931 hours/ns 1.491 steps/s 2024-05-11 11:31:57,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479300 95860 90.431 -8344.5 9911.4 -18256 -18256 0.00030478 0.00028573 0.00037145 4.9073e+05 2024-05-11 11:32:27,180 INFO [main.py:798]
{rank 0/128} MD step = 479400 step time: 00:00:00.248796 Performance: 25.771 ns/day 0.931 hours/ns 1.491 steps/s 2024-05-11 11:32:39,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479400 95880 89.385 -8737.6 9796.7 -18534 -18534 0.00034288 0.00020954 0.00034288 4.908e+05 2024-05-11 11:33:10,692 INFO [main.py:798]
{rank 0/128} MD step = 479500 step time: 00:00:00.294267 Performance: 25.773 ns/day 0.931 hours/ns 1.491 steps/s 2024-05-11 11:33:29,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 90.59 -8627.7 9928.8 -18556 -18556 0.00032383 0.00033811 0.00045717 4.909e+05 2024-05-11 11:33:58,470 INFO [main.py:798]
{rank 0/128} MD step = 479600 step time: 00:00:00.258977 Performance: 25.774 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-11 11:34:10,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479600 95920 89.446 -8657 9803.4 -18460 -18460 0.00028573 0.00032859 0.00057146 4.91e+05 2024-05-11 11:34:39,846 INFO [main.py:798]
{rank 0/128} MD step = 479700 step time: 00:00:00.250236 Performance: 25.776 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-11 11:34:52,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479700 95940 88.411 -8810.3 9690 -18500 -18500 0.00013334 0.00060956 0.00051431 4.9109e+05 2024-05-11 11:35:19,417 INFO [main.py:798]
{rank 0/128} MD step = 479800 step time: 00:00:00.253023 Performance: 25.779 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-11 11:35:27,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479800 95960 90.781 -8509.1 9949.7 -18459 -18459 0.00022858 0.00022858 0.00045717 4.9121e+05 2024-05-11 11:35:57,511 INFO [main.py:798]
{rank 0/128} MD step = 479900 step time: 00:00:00.249509 Performance: 25.781 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-11 11:36:11,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479900 95980 90.064 -8631.6 9871.2 -18503 -18503 0.00045717 0.00020954 0.00025716 4.9132e+05 2024-05-11 11:36:38,665 INFO [main.py:798]
{rank 0/128} MD step = 480000 step time: 00:00:00.267649 Performance: 25.783 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-11 11:36:58,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480000 96000 89.734 -8664.1 9834.9 -18499 -18499 0.00032383 0.00045717 0.00041907 4.9139e+05 2024-05-11 11:37:31,048 INFO [main.py:798]
{rank 0/128} MD step = 480100 step time: 00:00:00.251327 Performance: 25.784 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-11 11:37:42,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 88.792 -8804.8 9731.7 -18537 -18537 0.00017144 0.00026668 0.00040955 4.915e+05 2024-05-11 11:38:13,216 INFO [main.py:798]
{rank 0/128} MD step = 480200 step time: 00:00:00.249665 Performance: 25.786 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-11 11:38:25,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480200 96040 88.842 -8623.6 9737.2 -18361 -18361 0.00022858 0.00030478 0.00038097 4.9164e+05 2024-05-11 11:38:51,497 INFO [main.py:798]
{rank 0/128} MD step = 480300 step time: 00:00:00.249684 Performance: 25.788 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-11 11:39:03,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480300 96060 90.772 -8414.5 9948.7 -18363 -18363 0.00049527 0.00026668 0.00045717 4.9174e+05 2024-05-11 11:39:30,348 INFO [main.py:798]
{rank 0/128} MD step = 480400 step time: 00:00:00.263675 Performance: 25.791 ns/day 0.931 hours/ns 1.493 steps/s 2024-05-11 11:39:43,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480400 96080 90.128 -8597.7 9878.2 -18476 -18476 8.5719e-05 0.00024763 0.00040002 4.9182e+05 2024-05-11 11:40:09,496 INFO [main.py:798]
{rank 0/128} MD step = 480500 step time: 00:00:00.274488 Performance: 25.793 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-11 11:40:21,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 89.141 -8627.2 9770 -18397 -18397 0.00030478 2.8573e-05 0.00020954 4.9194e+05 2024-05-11 11:40:49,403 INFO [main.py:798]
{rank 0/128} MD step = 480600 step time: 00:00:00.248989 Performance: 25.795 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-11 11:41:03,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 90.58 -8525.7 9927.7 -18453 -18453 0.00051431 0.00030478 0.00034288 4.9205e+05 2024-05-11 11:41:31,247 INFO [main.py:798]
{rank 0/128} MD step = 480700 step time: 00:00:00.267063 Performance: 25.797 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-11 11:41:42,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480700 96140 90.629 -8484.6 9933.1 -18418 -18418 0.00055241 0.00019049 0.00034288 4.9214e+05 2024-05-11 11:42:09,936 INFO [main.py:798]
{rank 0/128} MD step = 480800 step time: 00:00:00.251043 Performance: 25.799 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-11 11:42:21,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 89.518 -8726.3 9811.3 -18538 -18538 0.00034288 0.00030478 0.00043812 4.9226e+05 2024-05-11 11:42:52,824 INFO [main.py:798]
{rank 0/128} MD step = 480900 step time: 00:00:00.266350 Performance: 25.801 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-11 11:43:04,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480900 96180 90.237 -8765 9890 -18655 -18655 0.00026668 0.00026668 0.00049527 4.9234e+05 2024-05-11 11:43:31,359 INFO [main.py:798]
{rank 0/128} MD step = 481000 step time: 00:00:00.249778 Performance: 25.804 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-11 11:43:45,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 90.27 -8502.2 9893.7 -18396 -18396 0.00041907 0.00036193 0.00034288 4.9244e+05 2024-05-11 11:44:12,720 INFO [main.py:798]
{rank 0/128} MD step = 481100 step time: 00:00:00.266545 Performance: 25.806 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-11 11:44:24,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481100 96220 90.252 -8480.3 9891.8 -18372 -18372 0.00026668 0.00049527 0.00038097 4.9257e+05 2024-05-11 11:44:54,049 INFO [main.py:798]
{rank 0/128} MD step = 481200 step time: 00:00:00.276426 Performance: 25.808 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-11 11:45:09,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481200 96240 90.345 -8566.1 9901.9 -18468 -18468 0.00026668 0.00015239 0.00045717 4.9265e+05 2024-05-11 11:45:38,359 INFO [main.py:798]
{rank 0/128} MD step = 481300 step time: 00:00:00.269473 Performance: 25.810 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-11 11:45:55,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481300 96260 88.446 -8845.3 9693.8 -18539 -18539 0.00038097 0.00022858 0.00047622 4.9277e+05 2024-05-11 11:46:21,279 INFO [main.py:798]
{rank 0/128} MD step = 481400 step time: 00:00:00.270150 Performance: 25.811 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-11 11:46:32,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481400 96280 90.817 -8540.1 9953.7 -18494 -18494 0.00043336 0.00020001 0.00038097 4.9291e+05 2024-05-11 11:46:59,679 INFO [main.py:798]
{rank 0/128} MD step = 481500 step time: 00:00:00.292875 Performance: 25.814 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-11 11:47:10,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481500 96300 89.236 -8651.2 9780.4 -18432 -18432 9.5243e-05 0.00028573 0.00049527 4.9303e+05 2024-05-11 11:47:43,045 INFO [main.py:798]
{rank 0/128} MD step = 481600 step time: 00:00:00.293528 Performance: 25.816 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-11 11:47:52,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 90.294 -8598.8 9896.4 -18495 -18495 0.00033335 0.00041907 0.00054289 4.9316e+05 2024-05-11 11:48:25,423 INFO [main.py:798]
{rank 0/128} MD step = 481700 step time: 00:00:00.293919 Performance: 25.818 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-11 11:48:36,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 89.984 -8661.5 9862.3 -18524 -18524 0.00049527 0.00045717 0.00051431 4.9324e+05 2024-05-11 11:49:03,826 INFO [main.py:798]
{rank 0/128} MD step = 481800 step time: 00:00:00.291833 Performance: 25.820 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-11 11:49:18,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481800 96360 89.723 -8626.1 9833.8 -18460 -18460 0.00045717 0.00028573 0.00040955 4.9337e+05 2024-05-11 11:49:45,499 INFO [main.py:798]
{rank 0/128} MD step = 481900 step time: 00:00:00.269063 Performance: 25.822 ns/day 0.929 hours/ns 1.494 steps/s 2024-05-11 11:49:59,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 89.068 -8643.3 9761.9 -18405 -18405 0.00024763 0.00022858 0.00034288 4.9349e+05 2024-05-11 11:50:26,640 INFO [main.py:798]
{rank 0/128} MD step = 482000 step time: 00:00:00.269737 Performance: 25.824 ns/day 0.929 hours/ns 1.494 steps/s 2024-05-11 11:50:39,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 91.089 -8327.5 9983.4 -18311 -18311 0.00024763 0.00019049 0.00049527 4.9362e+05 2024-05-11 11:51:09,965 INFO [main.py:798]
{rank 0/128} MD step = 482100 step time: 00:00:00.300560 Performance: 25.826 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-11 11:51:20,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 90.66 -8632.2 9936.4 -18569 -18569 0.00034288 0.00028573 0.00053336 4.9371e+05 2024-05-11 11:51:48,333 INFO [main.py:798]
{rank 0/128} MD step = 482200 step time: 00:00:00.270695 Performance: 25.828 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-11 11:52:02,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482200 96440 88.797 -8755.9 9732.2 -18488 -18488 0.00028573 0.00032383 0.00045717 4.9383e+05 2024-05-11 11:52:29,482 INFO [main.py:798]
{rank 0/128} MD step = 482300 step time: 00:00:00.287274 Performance: 25.830 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-11 11:52:41,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482300 96460 89.197 -8734.9 9776.1 -18511 -18511 0.00050479 0.00028573 0.0003524 4.9394e+05 2024-05-11 11:53:11,779 INFO [main.py:798]
{rank 0/128} MD step = 482400 step time: 00:00:00.300014 Performance: 25.832 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-11 11:53:23,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482400 96480 89.887 -8566.4 9851.7 -18418 -18418 0.00041907 0.00018096 0.00045717 4.9404e+05 2024-05-11 11:53:52,153 INFO [main.py:798]
{rank 0/128} MD step = 482500 step time: 00:00:00.298040 Performance: 25.834 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-11 11:54:03,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 90.411 -8569.1 9909.2 -18478 -18478 0.00032383 0.00036193 0.00019049 4.9416e+05 2024-05-11 11:54:29,967 INFO [main.py:798]
{rank 0/128} MD step = 482600 step time: 00:00:00.267233 Performance: 25.837 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-11 11:54:41,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482600 96520 90.855 -8613.1 9957.8 -18571 -18571 0.00023811 0.0003143 0.00045717 4.9427e+05 2024-05-11 11:55:07,959 INFO [main.py:798]
{rank 0/128} MD step = 482700 step time: 00:00:00.267083 Performance: 25.839 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-11 11:55:18,402 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482700 96540 89.411 -8862.6 9799.5 -18662 -18662 0.00038097 0.00030478 0.00037621 4.9437e+05 2024-05-11 11:55:45,545 INFO [main.py:798]
{rank 0/128} MD step = 482800 step time: 00:00:00.300661 Performance: 25.841 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-11 11:55:56,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482800 96560 90.164 -8648.3 9882.1 -18530 -18530 0.00032383 0.00017144 0.00038097 4.9445e+05 2024-05-11 11:56:23,359 INFO [main.py:798]
{rank 0/128} MD step = 482900 step time: 00:00:00.273492 Performance: 25.844 ns/day 0.929 hours/ns 1.496 steps/s 2024-05-11 11:56:33,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 90.017 -8729.9 9866 -18596 -18596 0.00028573 0.00028573 0.00049527 4.9458e+05 2024-05-11 11:57:00,902 INFO [main.py:798]
{rank 0/128} MD step = 483000 step time: 00:00:00.264986 Performance: 25.846 ns/day 0.929 hours/ns 1.496 steps/s 2024-05-11 11:57:12,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 88.724 -8859.3 9724.3 -18584 -18584 0.00018096 0.00032859 0.00033335 4.9468e+05 2024-05-11 11:57:44,400 INFO [main.py:798]
{rank 0/128} MD step = 483100 step time: 00:00:00.327214 Performance: 25.848 ns/day 0.929 hours/ns 1.496 steps/s 2024-05-11 11:57:55,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483100 96620 89.099 -8754.1 9765.3 -18519 -18519 0.00038097 0.00049527 0.00027621 4.9475e+05 2024-05-11 11:58:22,697 INFO [main.py:798]
{rank 0/128} MD step = 483200 step time: 00:00:00.297218 Performance: 25.850 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-11 11:58:34,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483200 96640 89.348 -8519.5 9792.6 -18312 -18312 0.00034288 0.00030478 0.00049527 4.9489e+05 2024-05-11 11:59:03,085 INFO [main.py:798]
{rank 0/128} MD step = 483300 step time: 00:00:00.300737 Performance: 25.852 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-11 11:59:26,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483300 96660 90.747 -8399.5 9946 -18345 -18345 0.00030478 0.00019049 0.0003905 4.9501e+05 2024-05-11 11:59:54,800 INFO [main.py:798]
{rank 0/128} MD step = 483400 step time: 00:00:00.256936 Performance: 25.853 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-11 12:00:04,669 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483400 96680 90.678 -8488.7 9938.5 -18427 -18427 0.00041907 0.00045717 0.00058575 4.9507e+05 2024-05-11 12:00:31,276 INFO [main.py:798]
{rank 0/128} MD step = 483500 step time: 00:00:00.259438 Performance: 25.856 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-11 12:00:39,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 90.006 -8690 9864.8 -18555 -18555 0.0004286 0.00024763 0.00052384 4.9515e+05 2024-05-11 12:01:10,331 INFO [main.py:798]
{rank 0/128} MD step = 483600 step time: 00:00:00.256054 Performance: 25.858 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-11 12:01:21,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483600 96720 89.764 -8778.1 9838.3 -18616 -18616 0.00024763 0.00030478 0.00045717 4.9529e+05 2024-05-11 12:01:49,075 INFO [main.py:798]
{rank 0/128} MD step = 483700 step time: 00:00:00.258650 Performance: 25.860 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-11 12:02:02,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483700 96740 90.103 -8400.6 9875.4 -18276 -18276 0.00041907 0.00026668 0.00034764 4.954e+05 2024-05-11 12:02:29,465 INFO [main.py:798]
{rank 0/128} MD step = 483800 step time: 00:00:00.270683 Performance: 25.862 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-11 12:02:40,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 91.271 -8406.3 10003 -18410 -18410 0.00045717 0.00038097 0.00049527 4.9549e+05 2024-05-11 12:03:12,614 INFO [main.py:798]
{rank 0/128} MD step = 483900 step time: 00:00:00.266293 Performance: 25.864 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-11 12:03:24,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 89.779 -8664.9 9839.9 -18505 -18505 0.00026668 0.00030478 0.00037145 4.9557e+05 2024-05-11 12:03:51,296 INFO [main.py:798]
{rank 0/128} MD step = 484000 step time: 00:00:00.270542 Performance: 25.867 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-11 12:04:02,186 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484000 96800 90.554 -8481.2 9924.8 -18406 -18406 0.00041907 0.00028573 0.00025716 4.9568e+05 2024-05-11 12:04:29,697 INFO [main.py:798]
{rank 0/128} MD step = 484100 step time: 00:00:00.300109 Performance: 25.869 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-11 12:04:41,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 88.809 -8683.8 9733.6 -18417 -18417 0.00026668 0.00034288 0.00032383 4.9578e+05 2024-05-11 12:05:09,134 INFO [main.py:798]
{rank 0/128} MD step = 484200 step time: 00:00:00.298772 Performance: 25.871 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-11 12:05:20,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484200 96840 89.508 -8606.1 9810.1 -18416 -18416 0.00038097 0.00013334 0.00040002 4.9589e+05 2024-05-11 12:05:51,810 INFO [main.py:798]
{rank 0/128} MD step = 484300 step time: 00:00:00.278030 Performance: 25.873 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-11 12:06:03,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484300 96860 90.397 -8524.4 9907.7 -18432 -18432 0.00041907 0.00022858 0.00022858 4.9599e+05 2024-05-11 12:06:29,965 INFO [main.py:798]
{rank 0/128} MD step = 484400 step time: 00:00:00.278832 Performance: 25.875 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-11 12:06:42,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484400 96880 89.885 -8566.4 9851.5 -18418 -18418 0.00022858 0.00029525 0.00045717 4.9608e+05 2024-05-11 12:07:08,911 INFO [main.py:798]
{rank 0/128} MD step = 484500 step time: 00:00:00.254452 Performance: 25.877 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-11 12:07:22,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 89.97 -8609.7 9860.8 -18471 -18471 0.00043812 0.00022858 0.00038097 4.9619e+05 2024-05-11 12:07:50,153 INFO [main.py:798]
{rank 0/128} MD step = 484600 step time: 00:00:00.282698 Performance: 25.880 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-11 12:08:05,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484600 96920 90.486 -8507.4 9917.4 -18425 -18425 0.00044764 0.00030478 0.00045717 4.9632e+05 2024-05-11 12:08:31,563 INFO [main.py:798]
{rank 0/128} MD step = 484700 step time: 00:00:00.267837 Performance: 25.882 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-11 12:08:46,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484700 96940 89.672 -8500.2 9828.1 -18328 -18328 0.00013334 0.0002524 0.00049527 4.9641e+05 2024-05-11 12:09:15,651 INFO [main.py:798]
{rank 0/128} MD step = 484800 step time: 00:00:00.292833 Performance: 25.883 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-11 12:09:27,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484800 96960 88.465 -8730.2 9695.8 -18426 -18426 9.5243e-05 0.00028573 0.00043812 4.9654e+05 2024-05-11 12:09:54,049 INFO [main.py:798]
{rank 0/128} MD step = 484900 step time: 00:00:00.271965 Performance: 25.886 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-11 12:10:04,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 89.76 -8457.2 9837.8 -18295 -18295 3.8097e-05 0.00038097 0.0003905 4.9666e+05 2024-05-11 12:10:30,887 INFO [main.py:798]
{rank 0/128} MD step = 485000 step time: 00:00:00.286973 Performance: 25.888 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-11 12:10:41,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 90.307 -8413.5 9897.8 -18311 -18311 0.00014287 0.00028573 0.00053336 4.9674e+05 2024-05-11 12:11:12,955 INFO [main.py:798]
{rank 0/128} MD step = 485100 step time: 00:00:00.295119 Performance: 25.890 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-11 12:11:22,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485100 97020 89.028 -8482.4 9757.6 -18240 -18240 0.00022858 0.00040955 0.00049527 4.9687e+05 2024-05-11 12:11:49,237 INFO [main.py:798]
{rank 0/128} MD step = 485200 step time: 00:00:00.270724 Performance: 25.892 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-11 12:11:59,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485200 97040 91.059 -8338.7 9980.2 -18319 -18319 0.00036193 0.00038097 0.00046669 4.9699e+05 2024-05-11 12:12:26,036 INFO [main.py:798]
{rank 0/128} MD step = 485300 step time: 00:00:00.271795 Performance: 25.895 ns/day 0.927 hours/ns 1.499 steps/s 2024-05-11 12:12:40,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485300 97060 91.439 -8173.6 10022 -18195 -18195 0.00015239 0.00049527 0.00053336 4.971e+05 2024-05-11 12:13:06,485 INFO [main.py:798]
{rank 0/128} MD step = 485400 step time: 00:00:00.271028 Performance: 25.897 ns/day 0.927 hours/ns 1.499 steps/s 2024-05-11 12:13:21,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485400 97080 89.594 -8567.7 9819.6 -18387 -18387 0.00030478 0.00022858 0.00038097 4.9719e+05 2024-05-11 12:13:47,689 INFO [main.py:798]
{rank 0/128} MD step = 485500 step time: 00:00:00.293435 Performance: 25.899 ns/day 0.927 hours/ns 1.499 steps/s 2024-05-11 12:13:59,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 89.651 -8567.5 9825.8 -18393 -18393 0.0003524 0.00026668 0.00038097 4.9729e+05 2024-05-11 12:14:26,158 INFO [main.py:798]
{rank 0/128} MD step = 485600 step time: 00:00:00.269270 Performance: 25.901 ns/day 0.927 hours/ns 1.499 steps/s 2024-05-11 12:14:36,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485600 97120 89.868 -8714.6 9849.6 -18564 -18564 0.00033335 0.00036669 0.00057622 4.974e+05 2024-05-11 12:15:03,238 INFO [main.py:798]
{rank 0/128} MD step = 485700 step time: 00:00:00.266380 Performance: 25.904 ns/day 0.927 hours/ns 1.499 steps/s 2024-05-11 12:15:13,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485700 97140 89.302 -8589.2 9787.6 -18377 -18377 0.00022858 0.00041907 0.00032383 4.9752e+05 2024-05-11 12:15:39,776 INFO [main.py:798]
{rank 0/128} MD step = 485800 step time: 00:00:00.268007 Performance: 25.906 ns/day 0.926 hours/ns 1.499 steps/s 2024-05-11 12:16:00,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485800 97160 88.576 -8578.2 9708 -18286 -18286 0.00026668 0.00046669 0.00041907 4.9764e+05 2024-05-11 12:16:29,256 INFO [main.py:798]
{rank 0/128} MD step = 485900 step time: 00:00:00.297030 Performance: 25.907 ns/day 0.926 hours/ns 1.499 steps/s 2024-05-11 12:16:40,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485900 97180 90.377 -8449 9905.4 -18354 -18354 0.00038097 0.00038097 0.00051431 4.9773e+05 2024-05-11 12:17:06,980 INFO [main.py:798]
{rank 0/128} MD step = 486000 step time: 00:00:00.274155 Performance: 25.910 ns/day 0.926 hours/ns 1.499 steps/s 2024-05-11 12:17:16,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486000 97200 90.83 -8198.9 9955 -18154 -18154 0.00025716 0.00015239 0.00041907 4.9788e+05 2024-05-11 12:17:45,169 INFO [main.py:798]
{rank 0/128} MD step = 486100 step time: 00:00:00.299943 Performance: 25.912 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-11 12:17:55,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486100 97220 90.219 -8337.7 9888.1 -18226 -18226 0.00032383 0.00029287 0.00022858 4.9798e+05 2024-05-11 12:18:32,653 INFO [main.py:798]
{rank 0/128} MD step = 486200 step time: 00:00:00.267159 Performance: 25.914 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-11 12:18:41,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486200 97240 91.86 -8211.5 10068 -18279 -18279 0.00030478 0.00018096 0.00049527 4.9808e+05 2024-05-11 12:19:10,155 INFO [main.py:798]
{rank 0/128} MD step = 486300 step time: 00:00:00.272945 Performance: 25.916 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-11 12:19:21,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486300 97260 89.976 -8524.1 9861.4 -18386 -18386 0.00038097 0.00034288 0.00041907 4.982e+05 2024-05-11 12:19:49,007 INFO [main.py:798]
{rank 0/128} MD step = 486400 step time: 00:00:00.305166 Performance: 25.918 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-11 12:20:00,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486400 97280 90.006 -8640.7 9864.8 -18506 -18506 0.00041907 0.00030478 0.00026668 4.9828e+05 2024-05-11 12:20:27,548 INFO [main.py:798]
{rank 0/128} MD step = 486500 step time: 00:00:00.299478 Performance: 25.920 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-11 12:20:39,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486500 97300 89.378 -8559.2 9796 -18355 -18355 0.00017144 0.00047622 0.00026668 4.9841e+05 2024-05-11 12:21:06,145 INFO [main.py:798]
{rank 0/128} MD step = 486600 step time: 00:00:00.271066 Performance: 25.923 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-11 12:21:16,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486600 97320 88.839 -8703.8 9736.8 -18441 -18441 0.00030478 0.00026668 0.00030478 4.9852e+05 2024-05-11 12:21:44,665 INFO [main.py:798]
{rank 0/128} MD step = 486700 step time: 00:00:00.292575 Performance: 25.925 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-11 12:21:55,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486700 97340 91.79 -8484.5 10060 -18545 -18545 0.00049527 0.00038097 0.00038097 4.9863e+05 2024-05-11 12:22:22,981 INFO [main.py:798]
{rank 0/128} MD step = 486800 step time: 00:00:00.265944 Performance: 25.927 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-11 12:22:32,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486800 97360 91.045 -8389.9 9978.6 -18369 -18369 0.00011429 0.00021906 0.00028573 4.9871e+05 2024-05-11 12:23:00,634 INFO [main.py:798]
{rank 0/128} MD step = 486900 step time: 00:00:00.267303 Performance: 25.929 ns/day 0.926 hours/ns 1.501 steps/s 2024-05-11 12:23:12,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486900 97380 90.389 -8339.4 9906.8 -18246 -18246 0.00017144 0.00036193 0.00026668 4.9886e+05 2024-05-11 12:23:39,920 INFO [main.py:798]
{rank 0/128} MD step = 487000 step time: 00:00:00.292936 Performance: 25.932 ns/day 0.926 hours/ns 1.501 steps/s 2024-05-11 12:24:04,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 88.044 -8753.5 9649.8 -18403 -18403 0.00021906 0.00038097 0.00034288 4.9895e+05 2024-05-11 12:24:33,281 INFO [main.py:798]
{rank 0/128} MD step = 487100 step time: 00:00:00.292858 Performance: 25.933 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-11 12:24:43,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487100 97420 91.094 -8451.9 9984.1 -18436 -18436 0.00038097 0.00040002 0.00040002 4.9905e+05 2024-05-11 12:25:13,698 INFO [main.py:798]
{rank 0/128} MD step = 487200 step time: 00:00:00.252629 Performance: 25.935 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-11 12:25:24,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 90.716 -8482.5 9942.6 -18425 -18425 0.00030478 0.0003524 0.00041907 4.9918e+05 2024-05-11 12:25:53,861 INFO [main.py:798]
{rank 0/128} MD step = 487300 step time: 00:00:00.250043 Performance: 25.937 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-11 12:26:05,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487300 97460 90.128 -8459.4 9878.2 -18338 -18338 0.00038097 0.00016191 0.00043812 4.9931e+05 2024-05-11 12:26:33,456 INFO [main.py:798]
{rank 0/128} MD step = 487400 step time: 00:00:00.249910 Performance: 25.939 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-11 12:26:45,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487400 97480 89.206 -8761.5 9777.1 -18539 -18539 0.00036193 0.00028573 0.00038097 4.994e+05 2024-05-11 12:27:12,208 INFO [main.py:798]
{rank 0/128} MD step = 487500 step time: 00:00:00.253318 Performance: 25.941 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-11 12:27:23,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487500 97500 90.738 -8619.7 9945 -18565 -18565 0.00019049 7.6195e-05 0.00044764 4.9948e+05 2024-05-11 12:27:50,703 INFO [main.py:798]
{rank 0/128} MD step = 487600 step time: 00:00:00.254637 Performance: 25.943 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-11 12:28:00,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487600 97520 90.778 -8606.8 9949.3 -18556 -18556 0.00026668 0.00030478 0.00041907 4.996e+05 2024-05-11 12:28:33,876 INFO [main.py:798]
{rank 0/128} MD step = 487700 step time: 00:00:00.250954 Performance: 25.945 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-11 12:28:45,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487700 97540 88.872 -8885 9740.5 -18625 -18625 0.00015239 0.00019049 0.00036193 4.9968e+05 2024-05-11 12:29:11,967 INFO [main.py:798]
{rank 0/128} MD step = 487800 step time: 00:00:00.253786 Performance: 25.948 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-11 12:29:23,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487800 97560 90.362 -8617.3 9903.8 -18521 -18521 0.00037621 0.00026668 0.00047622 4.9979e+05 2024-05-11 12:29:51,078 INFO [main.py:798]
{rank 0/128} MD step = 487900 step time: 00:00:00.274616 Performance: 25.950 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-11 12:30:01,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487900 97580 90.587 -8725.3 9928.5 -18654 -18654 0.00050479 0.00038097 0.00045717 4.9989e+05 2024-05-11 12:30:35,276 INFO [main.py:798]
{rank 0/128} MD step = 488000 step time: 00:00:00.249946 Performance: 25.952 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-11 12:30:47,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 90.726 -8864.5 9943.6 -18808 -18808 0.00026668 0.00041907 0.0003905 4.9998e+05 2024-05-11 12:31:14,513 INFO [main.py:798]
{rank 0/128} MD step = 488100 step time: 00:00:00.250103 Performance: 25.954 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-11 12:31:28,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488100 97620 91.061 -8732.9 9980.4 -18713 -18713 0.00041907 0.00045717 0.00053336 5.001e+05 2024-05-11 12:31:55,924 INFO [main.py:798]
{rank 0/128} MD step = 488200 step time: 00:00:00.249678 Performance: 25.956 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-11 12:32:06,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488200 97640 90.68 -8905.7 9938.7 -18844 -18844 0.00024763 0.00034288 0.00058099 5.002e+05 2024-05-11 12:32:35,457 INFO [main.py:798]
{rank 0/128} MD step = 488300 step time: 00:00:00.250388 Performance: 25.958 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-11 12:32:46,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488300 97660 90.068 -8837.5 9871.5 -18709 -18709 0.00019049 0.00038097 0.00036193 5.0031e+05 2024-05-11 12:33:15,254 INFO [main.py:798]
{rank 0/128} MD step = 488400 step time: 00:00:00.249524 Performance: 25.960 ns/day 0.924 hours/ns 1.502 steps/s 2024-05-11 12:33:23,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488400 97680 89.628 -8863.4 9823.3 -18687 -18687 0.00020954 0.00026668 0.00036193 5.0041e+05 2024-05-11 12:33:53,218 INFO [main.py:798]
{rank 0/128} MD step = 488500 step time: 00:00:00.251243 Performance: 25.962 ns/day 0.924 hours/ns 1.502 steps/s 2024-05-11 12:34:03,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 89.965 -8831.6 9860.3 -18692 -18692 0.00023811 0.00041907 0.00045717 5.0053e+05 2024-05-11 12:34:37,518 INFO [main.py:798]
{rank 0/128} MD step = 488600 step time: 00:00:00.292807 Performance: 25.964 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:34:48,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488600 97720 89.719 -8812.8 9833.3 -18646 -18646 0.00036193 0.00044764 0.00050479 5.0064e+05 2024-05-11 12:35:17,533 INFO [main.py:798]
{rank 0/128} MD step = 488700 step time: 00:00:01.674140 Performance: 25.966 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:35:28,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488700 97740 90.198 -8830.1 9885.8 -18716 -18716 0.00038097 0.00044764 0.00034288 5.0079e+05 2024-05-11 12:35:58,242 INFO [main.py:798]
{rank 0/128} MD step = 488800 step time: 00:00:00.317450 Performance: 25.968 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:36:08,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488800 97760 90.201 -8682.4 9886.1 -18569 -18569 0.00045717 0.00038097 0.0002524 5.009e+05 2024-05-11 12:36:36,212 INFO [main.py:798]
{rank 0/128} MD step = 488900 step time: 00:00:00.275357 Performance: 25.971 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:36:47,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488900 97780 89.421 -8832.2 9800.6 -18633 -18633 0.00030478 0.00038097 0.00032383 5.0102e+05 2024-05-11 12:37:14,498 INFO [main.py:798]
{rank 0/128} MD step = 489000 step time: 00:00:00.271396 Performance: 25.973 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:37:26,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 90.399 -8591.1 9907.9 -18499 -18499 0.00023811 0.00022858 0.00045717 5.0114e+05 2024-05-11 12:37:52,926 INFO [main.py:798]
{rank 0/128} MD step = 489100 step time: 00:00:00.271499 Performance: 25.975 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:38:01,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489100 97820 90.157 -8604.9 9881.3 -18486 -18486 0.00020954 0.00030478 0.00034288 5.0128e+05 2024-05-11 12:38:39,456 INFO [main.py:798]
{rank 0/128} MD step = 489200 step time: 00:00:00.296603 Performance: 25.977 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:38:50,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 89.936 -8605.3 9857.1 -18462 -18462 0.00040002 0.00034288 0.00057146 5.0135e+05 2024-05-11 12:39:17,743 INFO [main.py:798]
{rank 0/128} MD step = 489300 step time: 00:00:00.267548 Performance: 25.979 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:39:38,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 88.746 -8779 9726.7 -18506 -18506 0.00024763 0.00050479 0.00015239 5.0148e+05 2024-05-11 12:40:05,864 INFO [main.py:798]
{rank 0/128} MD step = 489400 step time: 00:00:00.253049 Performance: 25.980 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-11 12:40:15,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489400 97880 89.679 -8457.9 9828.9 -18287 -18287 0.00030478 0.00016191 0.00045717 5.0163e+05 2024-05-11 12:40:42,616 INFO [main.py:798]
{rank 0/128} MD step = 489500 step time: 00:00:00.254801 Performance: 25.983 ns/day 0.924 hours/ns 1.504 steps/s 2024-05-11 12:40:57,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 88.855 -8681.1 9738.6 -18420 -18420 0.00022858 0.00038097 0.00030478 5.017e+05 2024-05-11 12:41:24,459 INFO [main.py:798]
{rank 0/128} MD step = 489600 step time: 00:00:00.257184 Performance: 25.985 ns/day 0.924 hours/ns 1.504 steps/s 2024-05-11 12:41:38,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489600 97920 89.386 -8594.6 9796.9 -18391 -18391 0.00034288 0.00034288 0.00032383 5.018e+05 2024-05-11 12:42:06,801 INFO [main.py:798]
{rank 0/128} MD step = 489700 step time: 00:00:00.254652 Performance: 25.987 ns/day 0.924 hours/ns 1.504 steps/s 2024-05-11 12:42:19,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 90.346 -8511.3 9902 -18413 -18413 0.00022858 0.00022858 0.00022858 5.0189e+05 2024-05-11 12:42:46,881 INFO [main.py:798]
{rank 0/128} MD step = 489800 step time: 00:00:00.253406 Performance: 25.989 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-11 12:43:01,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489800 97960 88.373 -8748.4 9685.7 -18434 -18434 0.00022858 0.00030478 0.00034288 5.0198e+05 2024-05-11 12:43:32,962 INFO [main.py:798]
{rank 0/128} MD step = 489900 step time: 00:00:00.268304 Performance: 25.990 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-11 12:43:46,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489900 97980 90.689 -8340.4 9939.6 -18280 -18280 0.00043812 0.00030478 0.00053336 5.0211e+05 2024-05-11 12:44:16,333 INFO [main.py:798]
{rank 0/128} MD step = 490000 step time: 00:00:00.295712 Performance: 25.992 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-11 12:44:33,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 89.86 -8501.6 9848.8 -18350 -18350 0.00045717 0.00022858 0.00036193 5.022e+05 2024-05-11 12:45:00,242 INFO [main.py:798]
{rank 0/128} MD step = 490100 step time: 00:00:00.296008 Performance: 25.994 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-11 12:45:12,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490100 98020 90.173 -8595 9883.1 -18478 -18478 0.00034288 0.00041907 0.00023811 5.0231e+05 2024-05-11 12:45:39,653 INFO [main.py:798]
{rank 0/128} MD step = 490200 step time: 00:00:00.394584 Performance: 25.996 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-11 12:45:50,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 90.231 -8614.7 9889.4 -18504 -18504 0.00022858 0.0004286 0.00034288 5.0243e+05 2024-05-11 12:46:17,952 INFO [main.py:798]
{rank 0/128} MD step = 490300 step time: 00:00:00.297775 Performance: 25.999 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-11 12:46:27,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490300 98060 89.733 -8693.1 9834.8 -18528 -18528 0.00030478 0.00028573 0.00041907 5.0254e+05 2024-05-11 12:46:54,143 INFO [main.py:798]
{rank 0/128} MD step = 490400 step time: 00:00:00.297827 Performance: 26.001 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-11 12:47:13,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490400 98080 89.397 -8739.6 9798 -18538 -18538 0.00028573 0.00019049 0.00049527 5.0263e+05 2024-05-11 12:47:41,376 INFO [main.py:798]
{rank 0/128} MD step = 490500 step time: 00:00:00.300889 Performance: 26.002 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-11 12:47:52,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490500 98100 91.051 -8627 9979.3 -18606 -18606 0.00038097 0.00033335 0.00026668 5.0273e+05 2024-05-11 12:48:20,746 INFO [main.py:798]
{rank 0/128} MD step = 490600 step time: 00:00:00.273442 Performance: 26.005 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-11 12:48:33,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490600 98120 88.837 -8774.8 9736.6 -18511 -18511 0.0003524 0.00030478 0.00045717 5.0284e+05 2024-05-11 12:49:00,306 INFO [main.py:798]
{rank 0/128} MD step = 490700 step time: 00:00:00.303414 Performance: 26.007 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-11 12:49:12,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490700 98140 89.488 -8659.9 9808 -18468 -18468 0.00050479 0.0004286 0.00045717 5.0294e+05 2024-05-11 12:49:44,448 INFO [main.py:798]
{rank 0/128} MD step = 490800 step time: 00:00:00.301091 Performance: 26.009 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-11 12:49:54,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490800 98160 90.112 -8518.2 9876.4 -18395 -18395 0.00045717 0.00029525 0.00040002 5.0309e+05 2024-05-11 12:50:21,911 INFO [main.py:798]
{rank 0/128} MD step = 490900 step time: 00:00:00.271296 Performance: 26.011 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-11 12:50:32,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490900 98180 89.815 -8679 9843.8 -18523 -18523 0.00045717 0.00019049 0.00045717 5.0317e+05 2024-05-11 12:50:58,835 INFO [main.py:798]
{rank 0/128} MD step = 491000 step time: 00:00:00.283504 Performance: 26.013 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-11 12:51:10,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491000 98200 91.007 -8413 9974.5 -18388 -18388 0.00028573 0.00038097 0.00040002 5.0327e+05 2024-05-11 12:51:36,499 INFO [main.py:798]
{rank 0/128} MD step = 491100 step time: 00:00:00.266949 Performance: 26.016 ns/day 0.923 hours/ns 1.506 steps/s 2024-05-11 12:51:43,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 89.156 -8691.8 9771.6 -18463 -18463 0.00022858 0.00028573 0.00057146 5.0339e+05 2024-05-11 12:52:14,451 INFO [main.py:798]
{rank 0/128} MD step = 491200 step time: 00:00:00.303296 Performance: 26.018 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-11 12:52:27,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491200 98240 90.418 -8658.9 9909.9 -18569 -18569 0.00046669 0.00026668 0.00057146 5.0348e+05 2024-05-11 12:52:54,709 INFO [main.py:798]
{rank 0/128} MD step = 491300 step time: 00:00:00.283555 Performance: 26.020 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-11 12:53:05,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 88.855 -8839.9 9738.6 -18579 -18579 0.00019049 9.5243e-05 0.00049527 5.0362e+05 2024-05-11 12:53:32,082 INFO [main.py:798]
{rank 0/128} MD step = 491400 step time: 00:00:00.299259 Performance: 26.022 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-11 12:53:39,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491400 98280 89.99 -8734.2 9863 -18597 -18597 0.00017144 0.00036193 0.00036193 5.0373e+05 2024-05-11 12:54:10,263 INFO [main.py:798]
{rank 0/128} MD step = 491500 step time: 00:00:00.295115 Performance: 26.024 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-11 12:54:29,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 89.118 -8965.5 9767.5 -18733 -18733 0.00053336 0.00041907 0.00041907 5.0381e+05 2024-05-11 12:54:55,580 INFO [main.py:798]
{rank 0/128} MD step = 491600 step time: 00:00:00.267170 Performance: 26.026 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-11 12:55:06,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491600 98320 90.058 -8721.6 9870.4 -18592 -18592 0.00030478 0.00019049 0.00024763 5.0393e+05 2024-05-11 12:55:36,255 INFO [main.py:798]
{rank 0/128} MD step = 491700 step time: 00:00:00.299215 Performance: 26.028 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-11 12:55:47,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491700 98340 90.286 -8591.4 9895.5 -18487 -18487 0.00021906 0.00019049 0.00041907 5.0408e+05 2024-05-11 12:56:15,382 INFO [main.py:798]
{rank 0/128} MD step = 491800 step time: 00:00:00.297428 Performance: 26.030 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-11 12:56:25,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491800 98360 91.373 -8638.2 10015 -18653 -18653 0.00024763 0.00034288 0.00045717 5.0418e+05 2024-05-11 12:56:52,774 INFO [main.py:798]
{rank 0/128} MD step = 491900 step time: 00:00:00.270334 Performance: 26.033 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-11 12:57:00,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491900 98380 90.162 -8697.3 9881.8 -18579 -18579 0.00034288 0.00026668 0.00032383 5.0429e+05 2024-05-11 12:57:29,182 INFO [main.py:798]
{rank 0/128} MD step = 492000 step time: 00:00:00.272983 Performance: 26.035 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-11 12:57:39,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 88.836 -8745 9736.6 -18482 -18482 0.0003524 0.00019049 0.00047622 5.044e+05 2024-05-11 12:58:06,117 INFO [main.py:798]
{rank 0/128} MD step = 492100 step time: 00:00:00.267657 Performance: 26.037 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-11 12:58:17,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492100 98420 90.526 -8547.8 9921.7 -18470 -18470 0.0003524 0.00019049 0.00055241 5.0449e+05 2024-05-11 12:58:46,794 INFO [main.py:798]
{rank 0/128} MD step = 492200 step time: 00:00:00.292416 Performance: 26.039 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-11 12:58:57,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492200 98440 89.77 -8651.3 9838.9 -18490 -18490 0.00024763 0.00038097 0.00040955 5.0462e+05 2024-05-11 12:59:27,374 INFO [main.py:798]
{rank 0/128} MD step = 492300 step time: 00:00:00.263560 Performance: 26.041 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-11 12:59:37,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492300 98460 89.789 -8804.1 9841 -18645 -18645 0.00020954 0.00032383 0.00045717 5.047e+05 2024-05-11 13:00:08,050 INFO [main.py:798]
{rank 0/128} MD step = 492400 step time: 00:00:00.295789 Performance: 26.044 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-11 13:00:18,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492400 98480 88.933 -8796.1 9747.2 -18543 -18543 0.00029525 0.00022858 0.00051431 5.048e+05 2024-05-11 13:00:45,380 INFO [main.py:798]
{rank 0/128} MD step = 492500 step time: 00:00:00.266268 Performance: 26.046 ns/day 0.921 hours/ns 1.507 steps/s 2024-05-11 13:00:57,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492500 98500 89.05 -9016.9 9760 -18777 -18777 0.00023811 0.00023811 0.00036193 5.0489e+05 2024-05-11 13:01:23,886 INFO [main.py:798]
{rank 0/128} MD step = 492600 step time: 00:00:00.279342 Performance: 26.048 ns/day 0.921 hours/ns 1.507 steps/s 2024-05-11 13:01:37,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492600 98520 90.694 -8581.1 9940.2 -18521 -18521 0.00026668 0.00044764 0.00041907 5.0505e+05 2024-05-11 13:02:04,210 INFO [main.py:798]
{rank 0/128} MD step = 492700 step time: 00:00:00.263432 Performance: 26.050 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:02:19,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492700 98540 89.738 -8662.2 9835.4 -18498 -18498 0.00028573 0.00045717 0.00028573 5.0516e+05 2024-05-11 13:02:50,311 INFO [main.py:798]
{rank 0/128} MD step = 492800 step time: 00:00:00.269586 Performance: 26.052 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:03:01,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492800 98560 90.3 -8662.4 9897 -18559 -18559 0.00020954 0.00034288 0.00045717 5.0528e+05 2024-05-11 13:03:30,165 INFO [main.py:798]
{rank 0/128} MD step = 492900 step time: 00:00:00.304595 Performance: 26.054 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:03:41,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492900 98580 89.851 -8638.5 9847.8 -18486 -18486 0.00026668 0.00032383 0.00045717 5.0539e+05 2024-05-11 13:04:09,895 INFO [main.py:798]
{rank 0/128} MD step = 493000 step time: 00:00:00.306796 Performance: 26.056 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:04:20,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 89.645 -8698.8 9825.2 -18524 -18524 0.00024763 0.00047622 0.00038097 5.0549e+05 2024-05-11 13:04:46,737 INFO [main.py:798]
{rank 0/128} MD step = 493100 step time: 00:00:00.268013 Performance: 26.058 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:04:56,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 89.958 -8621.6 9859.5 -18481 -18481 0.00019049 0.00019049 0.00041907 5.0562e+05 2024-05-11 13:05:25,941 INFO [main.py:798]
{rank 0/128} MD step = 493200 step time: 00:00:00.296087 Performance: 26.060 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:05:38,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493200 98640 89.281 -8546.2 9785.3 -18332 -18332 0.00026668 0.00022858 0.00045717 5.0575e+05 2024-05-11 13:06:06,550 INFO [main.py:798]
{rank 0/128} MD step = 493300 step time: 00:00:00.302544 Performance: 26.063 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:06:19,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493300 98660 89.659 -8644.3 9826.7 -18471 -18471 0.00028573 0.0003524 0.00044764 5.0585e+05 2024-05-11 13:06:50,327 INFO [main.py:798]
{rank 0/128} MD step = 493400 step time: 00:00:00.301305 Performance: 26.064 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:07:12,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493400 98680 89.595 -8560.8 9819.7 -18380 -18380 0.0003524 0.00034288 0.00051431 5.0598e+05 2024-05-11 13:07:42,762 INFO [main.py:798]
{rank 0/128} MD step = 493500 step time: 00:00:00.301225 Performance: 26.065 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-11 13:07:55,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493500 98700 90.476 -8374.2 9916.3 -18290 -18290 0.00041907 0.00038097 0.00049527 5.0611e+05 2024-05-11 13:08:23,377 INFO [main.py:798]
{rank 0/128} MD step = 493600 step time: 00:00:00.297414 Performance: 26.067 ns/day 0.921 hours/ns 1.509 steps/s 2024-05-11 13:08:34,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493600 98720 89.044 -8672.4 9759.4 -18432 -18432 0.00038097 0.00030478 0.00036193 5.0618e+05 2024-05-11 13:09:05,411 INFO [main.py:798]
{rank 0/128} MD step = 493700 step time: 00:00:00.295473 Performance: 26.069 ns/day 0.921 hours/ns 1.509 steps/s 2024-05-11 13:09:14,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493700 98740 89.076 -8673.9 9762.8 -18437 -18437 0.0004286 0.00034288 0.00037145 5.0628e+05 2024-05-11 13:09:43,714 INFO [main.py:798]
{rank 0/128} MD step = 493800 step time: 00:00:00.299809 Performance: 26.072 ns/day 0.921 hours/ns 1.509 steps/s 2024-05-11 13:09:54,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493800 98760 89.097 -8533 9765.1 -18298 -18298 0.00045717 0.00041907 0.00034764 5.064e+05 2024-05-11 13:10:24,708 INFO [main.py:798]
{rank 0/128} MD step = 493900 step time: 00:00:00.265988 Performance: 26.074 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-11 13:10:34,641 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493900 98780 92.348 -8355.7 10121 -18477 -18477 0.00022382 0.00022858 0.00040955 5.0648e+05 2024-05-11 13:11:02,805 INFO [main.py:798]
{rank 0/128} MD step = 494000 step time: 00:00:00.258103 Performance: 26.076 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-11 13:11:23,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 92.077 -8204.1 10092 -18296 -18296 0.00030478 3.8097e-05 0.00030478 5.0664e+05 2024-05-11 13:11:50,486 INFO [main.py:798]
{rank 0/128} MD step = 494100 step time: 00:00:00.289397 Performance: 26.077 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-11 13:12:03,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494100 98820 89.558 -8303.6 9815.7 -18119 -18119 0.00034288 0.00026668 0.00038097 5.0676e+05 2024-05-11 13:12:30,503 INFO [main.py:798]
{rank 0/128} MD step = 494200 step time: 00:00:00.265213 Performance: 26.079 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-11 13:12:42,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 89.463 -8339.2 9805.3 -18144 -18144 0.00034288 0.00030478 0.0004286 5.0684e+05 2024-05-11 13:13:09,236 INFO [main.py:798]
{rank 0/128} MD step = 494300 step time: 00:00:00.265118 Performance: 26.082 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-11 13:13:18,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494300 98860 91.814 -7948.5 10063 -18011 -18011 0.00041907 0.00044764 0.00022858 5.0696e+05 2024-05-11 13:13:47,195 INFO [main.py:798]
{rank 0/128} MD step = 494400 step time: 00:00:00.300423 Performance: 26.084 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-11 13:13:58,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494400 98880 91.061 -8231.9 9980.4 -18212 -18212 0.00044764 0.00032383 0.00033335 5.0707e+05 2024-05-11 13:14:25,636 INFO [main.py:798]
{rank 0/128} MD step = 494500 step time: 00:00:00.269450 Performance: 26.086 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:14:45,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 90.882 -8316.5 9960.7 -18277 -18277 0.00038097 0.00044764 0.00045717 5.0718e+05 2024-05-11 13:15:14,045 INFO [main.py:798]
{rank 0/128} MD step = 494600 step time: 00:00:00.300835 Performance: 26.088 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:15:27,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494600 98920 89.941 -8567.8 9857.7 -18425 -18425 0.00043812 0.0003524 0.00030478 5.0729e+05 2024-05-11 13:15:55,365 INFO [main.py:798]
{rank 0/128} MD step = 494700 step time: 00:00:00.299290 Performance: 26.090 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:16:06,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 89.366 -8543.3 9794.7 -18338 -18338 0.00026668 0.00028573 0.00036193 5.074e+05 2024-05-11 13:16:33,696 INFO [main.py:798]
{rank 0/128} MD step = 494800 step time: 00:00:00.301189 Performance: 26.092 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:16:49,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494800 98960 90.038 -8447.5 9868.3 -18316 -18316 0.00053336 0.00023335 0.00026668 5.075e+05 2024-05-11 13:17:20,221 INFO [main.py:798]
{rank 0/128} MD step = 494900 step time: 00:00:00.272104 Performance: 26.093 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:17:32,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494900 98980 90.322 -8594.3 9899.5 -18494 -18494 0.00032383 0.00022858 0.00053336 5.0758e+05 2024-05-11 13:18:00,097 INFO [main.py:798]
{rank 0/128} MD step = 495000 step time: 00:00:00.302557 Performance: 26.095 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:18:18,402 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 89.873 -8513.5 9850.2 -18364 -18364 0.00032383 0.00045717 0.00052384 5.0773e+05 2024-05-11 13:18:46,125 INFO [main.py:798]
{rank 0/128} MD step = 495100 step time: 00:00:00.270563 Performance: 26.097 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:18:57,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495100 99020 89.899 -8595.8 9853 -18449 -18449 0.00024763 0.00034288 0.00036193 5.0781e+05 2024-05-11 13:19:35,582 INFO [main.py:798]
{rank 0/128} MD step = 495200 step time: 00:00:00.294924 Performance: 26.098 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:19:47,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495200 99040 88.558 -8603.9 9706.1 -18310 -18310 0.00053336 0.00011429 0.00036193 5.0796e+05 2024-05-11 13:20:16,717 INFO [main.py:798]
{rank 0/128} MD step = 495300 step time: 00:00:00.267173 Performance: 26.100 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-11 13:20:29,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 90.688 -8488 9939.5 -18428 -18428 0.00049527 0.0003905 0.00049527 5.0803e+05 2024-05-11 13:20:58,177 INFO [main.py:798]
{rank 0/128} MD step = 495400 step time: 00:00:00.250867 Performance: 26.102 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:21:10,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495400 99080 88.345 -8650.4 9682.7 -18333 -18333 0.00032383 0.00026192 0.00049527 5.0817e+05 2024-05-11 13:21:37,836 INFO [main.py:798]
{rank 0/128} MD step = 495500 step time: 00:00:00.250154 Performance: 26.104 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:21:49,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 89.74 -8547.2 9835.6 -18383 -18383 0.00027144 0.00022858 0.00034288 5.0829e+05 2024-05-11 13:22:17,059 INFO [main.py:798]
{rank 0/128} MD step = 495600 step time: 00:00:00.258964 Performance: 26.107 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:22:28,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495600 99120 90.363 -8368.4 9903.9 -18272 -18272 0.00047622 0.00024763 0.00030478 5.0839e+05 2024-05-11 13:22:58,090 INFO [main.py:798]
{rank 0/128} MD step = 495700 step time: 00:00:00.292640 Performance: 26.109 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:23:08,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495700 99140 89.132 -8776.4 9769 -18545 -18545 0.00032383 0.00041907 0.00032383 5.0848e+05 2024-05-11 13:23:38,550 INFO [main.py:798]
{rank 0/128} MD step = 495800 step time: 00:00:00.304813 Performance: 26.111 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:23:50,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 90.438 -8359.9 9912.1 -18272 -18272 0.00038097 0.00038097 0.00059051 5.0861e+05 2024-05-11 13:24:17,704 INFO [main.py:798]
{rank 0/128} MD step = 495900 step time: 00:00:00.249641 Performance: 26.113 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:24:36,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495900 99180 90.986 -8396.5 9972.2 -18369 -18369 0.00030478 0.00028573 0.00057146 5.0872e+05 2024-05-11 13:25:02,974 INFO [main.py:798]
{rank 0/128} MD step = 496000 step time: 00:00:00.251237 Performance: 26.114 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:25:15,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 88.879 -8621.7 9741.3 -18363 -18363 0.00030478 0.00051431 0.00041907 5.0886e+05 2024-05-11 13:25:44,286 INFO [main.py:798]
{rank 0/128} MD step = 496100 step time: 00:00:00.260462 Performance: 26.116 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:25:56,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496100 99220 89.442 -8703.3 9803 -18506 -18506 0.00038097 0.0004286 0.00030478 5.0895e+05 2024-05-11 13:26:23,535 INFO [main.py:798]
{rank 0/128} MD step = 496200 step time: 00:00:00.269334 Performance: 26.119 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-11 13:26:32,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496200 99240 90.175 -8587.6 9883.3 -18471 -18471 0.00030478 0.00022858 0.0004286 5.0905e+05 2024-05-11 13:27:05,161 INFO [main.py:798]
{rank 0/128} MD step = 496300 step time: 00:00:00.293846 Performance: 26.121 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-11 13:27:17,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496300 99260 90.177 -8665.6 9883.5 -18549 -18549 0.00026192 0.00034288 0.00034288 5.0915e+05 2024-05-11 13:27:45,300 INFO [main.py:798]
{rank 0/128} MD step = 496400 step time: 00:00:00.257565 Performance: 26.123 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-11 13:27:57,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496400 99280 91.077 -8507.6 9982.1 -18490 -18490 0.00015239 0.00026668 0.00030478 5.0925e+05 2024-05-11 13:28:24,068 INFO [main.py:798]
{rank 0/128} MD step = 496500 step time: 00:00:00.267071 Performance: 26.125 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-11 13:28:36,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 90.327 -8487.3 9899.9 -18387 -18387 0.0003143 0.00038097 0.00051431 5.0936e+05 2024-05-11 13:29:06,941 INFO [main.py:798]
{rank 0/128} MD step = 496600 step time: 00:00:00.294282 Performance: 26.127 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-11 13:29:22,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496600 99320 88.91 -8662.6 9744.6 -18407 -18407 0.00040002 0.00022858 0.00048574 5.0946e+05 2024-05-11 13:29:58,911 INFO [main.py:798]
{rank 0/128} MD step = 496700 step time: 00:00:00.294167 Performance: 26.128 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-11 13:30:12,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496700 99340 90.124 -8645.3 9877.7 -18523 -18523 0.00021906 6.667e-05 0.00041907 5.0957e+05 2024-05-11 13:30:39,551 INFO [main.py:798]
{rank 0/128} MD step = 496800 step time: 00:00:00.267574 Performance: 26.130 ns/day 0.918 hours/ns 1.512 steps/s 2024-05-11 13:30:50,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 90.559 -8627.5 9925.4 -18553 -18553 0.00041907 0.00028573 0.00047622 5.0967e+05 2024-05-11 13:31:17,587 INFO [main.py:798]
{rank 0/128} MD step = 496900 step time: 00:00:00.268186 Performance: 26.132 ns/day 0.918 hours/ns 1.512 steps/s 2024-05-11 13:31:29,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496900 99380 89.996 -8502.3 9863.6 -18366 -18366 0.00021906 0.00026668 0.00024763 5.0982e+05 2024-05-11 13:31:58,410 INFO [main.py:798]
{rank 0/128} MD step = 497000 step time: 00:00:00.262712 Performance: 26.134 ns/day 0.918 hours/ns 1.512 steps/s 2024-05-11 13:32:20,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497000 99400 89.383 -8804.7 9796.5 -18601 -18601 0.00034288 0.00017144 0.00047622 5.099e+05 2024-05-11 13:32:46,607 INFO [main.py:798]
{rank 0/128} MD step = 497100 step time: 00:00:00.251801 Performance: 26.135 ns/day 0.918 hours/ns 1.512 steps/s 2024-05-11 13:32:56,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 90.368 -8582 9904.5 -18486 -18486 0.00030478 0.00034288 0.00034288 5.1004e+05 2024-05-11 13:33:23,481 INFO [main.py:798]
{rank 0/128} MD step = 497200 step time: 00:00:00.253620 Performance: 26.138 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-11 13:33:34,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497200 99440 90.018 -8483.1 9866.1 -18349 -18349 0.0003905 0.00025716 0.00036193 5.1012e+05 2024-05-11 13:34:01,267 INFO [main.py:798]
{rank 0/128} MD step = 497300 step time: 00:00:00.257723 Performance: 26.140 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-11 13:34:11,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497300 99460 90.046 -8624.7 9869.1 -18494 -18494 0.00021906 0.00013334 0.00049527 5.1023e+05 2024-05-11 13:34:37,828 INFO [main.py:798]
{rank 0/128} MD step = 497400 step time: 00:00:00.257008 Performance: 26.142 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-11 13:34:48,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497400 99480 89.179 -8703.8 9774.2 -18478 -18478 0.00024763 0.00028573 0.00030478 5.1036e+05 2024-05-11 13:35:15,722 INFO [main.py:798]
{rank 0/128} MD step = 497500 step time: 00:00:00.253647 Performance: 26.145 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-11 13:35:27,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497500 99500 90.39 -8571.4 9906.8 -18478 -18478 0.00020001 0.00026668 0.00026668 5.1045e+05 2024-05-11 13:35:56,338 INFO [main.py:798]
{rank 0/128} MD step = 497600 step time: 00:00:00.261654 Performance: 26.147 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-11 13:36:07,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497600 99520 90.222 -8548.8 9888.4 -18437 -18437 0.00028573 0.00022858 0.00052384 5.1057e+05 2024-05-11 13:36:37,789 INFO [main.py:798]
{rank 0/128} MD step = 497700 step time: 00:00:00.256050 Performance: 26.149 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-11 13:36:48,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497700 99540 90.055 -8459.3 9870.1 -18329 -18329 0.00036193 0.00045717 0.00036193 5.107e+05 2024-05-11 13:37:20,760 INFO [main.py:798]
{rank 0/128} MD step = 497800 step time: 00:00:00.252189 Performance: 26.150 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-11 13:37:34,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497800 99560 89.277 -8698.1 9784.9 -18483 -18483 0.00032383 0.00011429 0.0003143 5.1077e+05 2024-05-11 13:38:01,321 INFO [main.py:798]
{rank 0/128} MD step = 497900 step time: 00:00:00.254352 Performance: 26.152 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-11 13:38:12,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497900 99580 89.208 -8587.2 9777.3 -18364 -18364 0.00040478 0.00026668 0.00053336 5.1087e+05 2024-05-11 13:38:39,613 INFO [main.py:798]
{rank 0/128} MD step = 498000 step time: 00:00:00.254826 Performance: 26.155 ns/day 0.918 hours/ns 1.514 steps/s 2024-05-11 13:38:55,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 89.887 -8431.6 9851.8 -18283 -18283 0.00011429 0.00037145 0.00049527 5.1102e+05 2024-05-11 13:39:22,798 INFO [main.py:798]
{rank 0/128} MD step = 498100 step time: 00:00:00.301530 Performance: 26.156 ns/day 0.918 hours/ns 1.514 steps/s 2024-05-11 13:39:33,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498100 99620 91.177 -8380.2 9993.1 -18373 -18373 0.00026668 0.00036193 0.00041907 5.1115e+05 2024-05-11 13:40:06,720 INFO [main.py:798]
{rank 0/128} MD step = 498200 step time: 00:00:00.367885 Performance: 26.158 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-11 13:40:23,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498200 99640 90.237 -8383.3 9890 -18273 -18273 0.00028573 0.00015239 0.00040002 5.1122e+05 2024-05-11 13:40:49,737 INFO [main.py:798]
{rank 0/128} MD step = 498300 step time: 00:00:00.279092 Performance: 26.160 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-11 13:41:01,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498300 99660 89.533 -8584.6 9812.9 -18398 -18398 0.00010477 0.00015715 0.00041907 5.1134e+05 2024-05-11 13:41:28,403 INFO [main.py:798]
{rank 0/128} MD step = 498400 step time: 00:00:00.266070 Performance: 26.162 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-11 13:41:39,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498400 99680 89.502 -8633.9 9809.5 -18443 -18443 0.00022858 0.00045717 0.00035002 5.1142e+05 2024-05-11 13:42:07,695 INFO [main.py:798]
{rank 0/128} MD step = 498500 step time: 00:00:00.299037 Performance: 26.164 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-11 13:42:17,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498500 99700 89.525 -8356.1 9812.1 -18168 -18168 0.00038097 0.00038097 0.00041907 5.1155e+05 2024-05-11 13:42:43,708 INFO [main.py:798]
{rank 0/128} MD step = 498600 step time: 00:00:00.268932 Performance: 26.167 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-11 13:42:54,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498600 99720 89.984 -8504 9862.4 -18366 -18366 0.00022858 0.00017144 0.00034288 5.1164e+05 2024-05-11 13:43:21,275 INFO [main.py:798]
{rank 0/128} MD step = 498700 step time: 00:00:00.269783 Performance: 26.169 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-11 13:43:31,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498700 99740 89.536 -8440.8 9813.3 -18254 -18254 0.00041907 0.00034288 0.00036193 5.118e+05 2024-05-11 13:43:58,441 INFO [main.py:798]
{rank 0/128} MD step = 498800 step time: 00:00:00.272152 Performance: 26.171 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:44:10,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498800 99760 89.399 -8397.4 9798.2 -18196 -18196 1.9049e-05 0.00030478 0.00041907 5.1189e+05 2024-05-11 13:44:36,988 INFO [main.py:798]
{rank 0/128} MD step = 498900 step time: 00:00:00.266220 Performance: 26.174 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:44:50,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498900 99780 90.154 -8602.1 9881 -18483 -18483 0.00038097 0.00030478 0.00032383 5.12e+05 2024-05-11 13:45:17,289 INFO [main.py:798]
{rank 0/128} MD step = 499000 step time: 00:00:00.267792 Performance: 26.176 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:45:28,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499000 99800 89.677 -8482.6 9828.7 -18311 -18311 0.00045717 0.00011429 0.00026668 5.1217e+05 2024-05-11 13:45:57,735 INFO [main.py:798]
{rank 0/128} MD step = 499100 step time: 00:00:00.299236 Performance: 26.178 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:46:09,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499100 99820 89.746 -8402.9 9836.3 -18239 -18239 0.0003905 0.00017144 0.00034288 5.1225e+05 2024-05-11 13:46:44,470 INFO [main.py:798]
{rank 0/128} MD step = 499200 step time: 00:00:00.271971 Performance: 26.179 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:46:59,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499200 99840 89.072 -8516.9 9762.4 -18279 -18279 0.00019049 0.00036193 0.0004286 5.1238e+05 2024-05-11 13:47:35,536 INFO [main.py:798]
{rank 0/128} MD step = 499300 step time: 00:00:00.295171 Performance: 26.180 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:47:51,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499300 99860 90.256 -8187.2 9892.1 -18079 -18079 0.00034288 0.00020954 0.00053336 5.1248e+05 2024-05-11 13:48:18,841 INFO [main.py:798]
{rank 0/128} MD step = 499400 step time: 00:00:00.272030 Performance: 26.182 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:48:30,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 89.837 -8251.5 9846.2 -18098 -18098 0.0003143 -0.00014287 0.00038097 5.126e+05 2024-05-11 13:48:59,511 INFO [main.py:798]
{rank 0/128} MD step = 499500 step time: 00:00:00.302269 Performance: 26.184 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:49:11,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 90.092 -8355.6 9874.2 -18230 -18230 0.00038097 0.00016191 0.00030478 5.1269e+05 2024-05-11 13:49:38,693 INFO [main.py:798]
{rank 0/128} MD step = 499600 step time: 00:00:00.282330 Performance: 26.186 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-11 13:49:46,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 88.69 -8581.6 9720.5 -18302 -18302 0.00019049 0.00017144 0.0003524 5.1283e+05 2024-05-11 13:50:21,889 INFO [main.py:798]
{rank 0/128} MD step = 499700 step time: 00:00:00.292962 Performance: 26.188 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-11 13:50:33,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499700 99940 90.217 -8420.7 9887.9 -18309 -18309 1.9049e-05 0.0003524 0.00049527 5.1293e+05 2024-05-11 13:51:02,612 INFO [main.py:798]
{rank 0/128} MD step = 499800 step time: 00:00:00.293504 Performance: 26.190 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-11 13:51:14,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 89.27 -8433.2 9784.1 -18217 -18217 0.00029525 0.00028573 0.00025716 5.1305e+05 2024-05-11 13:51:43,917 INFO [main.py:798]
{rank 0/128} MD step = 499900 step time: 00:00:00.251395 Performance: 26.192 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-11 13:51:55,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499900 99980 90.283 -8354.7 9895.2 -18250 -18250 0.00041907 0.00028573 0.00017144 5.1314e+05 2024-05-11 13:52:22,482 INFO [main.py:798]
{rank 0/128} MD step = 500000 step time: 00:00:00.249701 Performance: 26.194 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-11 13:52:36,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 500000 1e+05 89.02 -8514.3 9756.7 -18271 -18271 0.00028573 0.00049527 0.00030478 5.1325e+05 2024-05-11 13:52:36,718 INFO [main.py:1449]
{rank 0/128} Elapsed time: 3 days 19:38:14.551011 Setup time: 00:00:35.522013 MD loop time: 3 days 19:37:39.028998