2024-05-07 18:14:22,871 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 18:14:22,875 INFO [configure_runtime.py:200] {rank 0/128} Attempting to parse config file out_tempseries_test/a=14.67/T=60/config.tomli as .toml 2024-05-07 18:14:22,877 INFO [configure_runtime.py:222] {rank 0/128} Successfully parsed out_tempseries_test/a=14.67/T=60/config.tomli as .toml file 2024-05-07 18:14:22,877 INFO [configure_runtime.py:226] {rank 0/128} Config: /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=60/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: 60 target_temperature: 60 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=60/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=60/config.tomli out_tempseries_test/a=14.67/T=60/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=14.67/T=60 --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=60/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: 6576.074364132, actual kinetic energy generated: 6576.074127061844 2024-05-07 18:14:25,612 INFO [main.py:252]
{rank 0/128} pfft-python processor mesh: (8, 16) 2024-05-07 18:14:43,503 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 60 2728.4 6576.1 -3847.7 -3847.7 1.9049e-05 0.00045717 1.9049e-05 0 2024-05-07 18:14:43,503 INFO [main.py:766]
{rank 0/128} MD step = 1 2024-05-07 18:15:16,508 INFO [main.py:798]
{rank 0/128} MD step = 100 step time: 00:00:00.402124 Performance: 52.879 ns/day 0.454 hours/ns 3.060 steps/s 2024-05-07 18:15:29,731 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 60.622 -1603.5 6644.2 -8247.7 -8247.7 0.00041907 0.00030478 0.00051431 -61.021 2024-05-07 18:16:02,476 INFO [main.py:798]
{rank 0/128} MD step = 200 step time: 00:00:00.423075 Performance: 43.981 ns/day 0.546 hours/ns 2.545 steps/s 2024-05-07 18:16:18,412 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 60.608 -3750.4 6642.7 -10393 -10393 0.00024763 0.00030478 0.00041907 -71.388 2024-05-07 18:16:53,122 INFO [main.py:798]
{rank 0/128} MD step = 300 step time: 00:00:00.345514 Performance: 40.127 ns/day 0.598 hours/ns 2.322 steps/s 2024-05-07 18:17:35,102 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 60.365 -6065.7 6616.1 -12682 -12682 0.00017144 0.0003143 0.0003524 -111.32 2024-05-07 18:18:11,207 INFO [main.py:798]
{rank 0/128} MD step = 400 step time: 00:00:00.451402 Performance: 33.361 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-07 18:18:20,399 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 60.084 -8431.8 6585.3 -15017 -15017 0.0003524 0.00024763 0.00024763 -139.71 2024-05-07 18:18:56,647 INFO [main.py:798]
{rank 0/128} MD step = 500 step time: 00:00:00.417469 Performance: 34.199 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-07 18:19:12,255 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 60.889 -10843 6673.5 -17517 -17517 0.00029287 0.00030478 0.00039288 -163.22 2024-05-07 18:19:43,220 INFO [main.py:798]
{rank 0/128} MD step = 600 step time: 00:00:00.338747 Performance: 34.650 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 18:19:54,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 60.152 -13125 6592.7 -19717 -19717 0.0002524 0.00027621 0.00037145 -204.37 2024-05-07 18:20:31,313 INFO [main.py:798]
{rank 0/128} MD step = 700 step time: 00:00:00.306405 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 18:20:43,955 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 61.026 -14288 6688.5 -20976 -20976 0.00024763 0.00021906 0.00032383 -171.2 2024-05-07 18:21:22,797 INFO [main.py:798]
{rank 0/128} MD step = 800 step time: 00:00:00.306267 Performance: 34.664 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-07 18:21:32,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 59.41 -15730 6511.4 -22241 -22241 0.00024763 0.00036193 0.00032383 -156.72 2024-05-07 18:22:08,553 INFO [main.py:798]
{rank 0/128} MD step = 900 step time: 00:00:00.359437 Performance: 34.983 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-07 18:22:19,458 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 59.173 -16881 6485.5 -23367 -23367 0.00028573 0.00026668 0.00032383 -131.21 2024-05-07 18:22:57,430 INFO [main.py:798]
{rank 0/128} MD step = 1000 step time: 00:00:00.411858 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-07 18:23:08,821 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 61.091 -17870 6695.7 -24566 -24566 0.00026668 0.00028573 0.00049527 -127.85 2024-05-07 18:23:44,640 INFO [main.py:798]
{rank 0/128} MD step = 1100 step time: 00:00:00.397799 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-07 18:23:59,160 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 60.382 -18530 6617.9 -25148 -25148 0.00019049 0.00029049 0.00040002 -51.378 2024-05-07 18:24:35,018 INFO [main.py:798]
{rank 0/128} MD step = 1200 step time: 00:00:00.430137 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-07 18:24:45,102 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 59.885 -19202 6563.5 -25765 -25765 0.00026668 0.00026668 0.00030478 -0.65238 2024-05-07 18:25:20,313 INFO [main.py:798]
{rank 0/128} MD step = 1300 step time: 00:00:00.393648 Performance: 35.303 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-07 18:25:33,423 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 60.011 -19835 6577.3 -26413 -26413 0.00033335 0.00015239 0.00032383 62.708 2024-05-07 18:26:07,845 INFO [main.py:798]
{rank 0/128} MD step = 1400 step time: 00:00:00.377311 Performance: 35.376 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-07 18:26:18,840 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 58.94 -20583 6459.9 -27043 -27043 0.00032383 0.00033335 0.00038097 103.04 2024-05-07 18:26:54,684 INFO [main.py:798]
{rank 0/128} MD step = 1500 step time: 00:00:00.348463 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-07 18:27:15,484 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 59.921 -20574 6567.4 -27141 -27141 0.00024763 9.5243e-05 0.00030478 195.09 2024-05-07 18:27:53,601 INFO [main.py:798]
{rank 0/128} MD step = 1600 step time: 00:00:00.409537 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-07 18:28:05,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 59.932 -20887 6568.7 -27456 -27456 0.00027621 0.00013334 0.00026668 266.04 2024-05-07 18:28:41,223 INFO [main.py:798]
{rank 0/128} MD step = 1700 step time: 00:00:00.393060 Performance: 35.087 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-07 18:28:55,055 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 60.39 -21262 6618.8 -27881 -27881 0.0002262 0.00024763 0.00032383 320.07 2024-05-07 18:29:26,689 INFO [main.py:798]
{rank 0/128} MD step = 1800 step time: 00:00:00.298242 Performance: 35.238 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-07 18:29:39,481 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 60.172 -21381 6594.9 -27976 -27976 0.00029525 0.00030478 0.00024763 448.87 2024-05-07 18:30:17,096 INFO [main.py:798]
{rank 0/128} MD step = 1900 step time: 00:00:00.312965 Performance: 35.186 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-07 18:30:28,872 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 59.576 -21926 6529.6 -28456 -28456 0.00038097 0.00034288 0.00020001 493.87 2024-05-07 18:31:05,934 INFO [main.py:798]
{rank 0/128} MD step = 2000 step time: 00:00:00.362526 Performance: 35.196 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-07 18:31:17,914 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 60.983 -21993 6683.8 -28677 -28677 0.00035002 0.00036193 0.00034288 583.01 2024-05-07 18:31:53,753 INFO [main.py:798]
{rank 0/128} MD step = 2100 step time: 00:00:00.334472 Performance: 35.239 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-07 18:32:32,055 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 60.055 -22225 6582.1 -28807 -28807 0.00044764 0.00024763 0.00049527 693.14 2024-05-07 18:33:10,889 INFO [main.py:798]
{rank 0/128} MD step = 2200 step time: 00:00:00.395084 Performance: 34.345 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-07 18:33:24,510 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 59.625 -22468 6535 -29003 -29003 0.00022858 0.00022858 0.00040955 778.9 2024-05-07 18:34:02,525 INFO [main.py:798]
{rank 0/128} MD step = 2300 step time: 00:00:00.398878 Performance: 34.306 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-07 18:34:15,856 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 60.463 -22795 6626.9 -29422 -29422 0.00037145 0.00016668 0.00027621 862.87 2024-05-07 18:34:51,639 INFO [main.py:798]
{rank 0/128} MD step = 2400 step time: 00:00:00.403092 Performance: 34.342 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-07 18:35:04,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 59.954 -23033 6571.1 -29604 -29604 0.00025716 0.00013334 0.00022858 976.3 2024-05-07 18:35:35,709 INFO [main.py:798]
{rank 0/128} MD step = 2500 step time: 00:00:00.317695 Performance: 34.513 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-07 18:35:53,620 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 60.563 -23235 6637.8 -29873 -29873 0.00027621 0.00030478 0.00040955 1065.5 2024-05-07 18:36:33,423 INFO [main.py:798]
{rank 0/128} MD step = 2600 step time: 00:00:00.382781 Performance: 34.311 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-07 18:36:47,439 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 59.085 -23664 6475.8 -30140 -30140 0.00015239 0.00022858 0.00030478 1165.8 2024-05-07 18:37:21,390 INFO [main.py:798]
{rank 0/128} MD step = 2700 step time: 00:00:00.372991 Performance: 34.372 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-07 18:37:35,433 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 60.623 -23503 6644.4 -30147 -30147 0.00020954 0.00030478 0.00030478 1269.5 2024-05-07 18:38:06,289 INFO [main.py:798]
{rank 0/128} MD step = 2800 step time: 00:00:00.310672 Performance: 34.504 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-07 18:38:22,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 61.016 -23652 6687.4 -30339 -30339 0.00017144 0.00030478 0.00021906 1384.8 2024-05-07 18:38:55,311 INFO [main.py:798]
{rank 0/128} MD step = 2900 step time: 00:00:00.365562 Performance: 34.529 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 18:39:09,659 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 60.547 -23681 6636 -30317 -30317 7.6195e-05 0.00040002 0.00030478 1506.7 2024-05-07 18:39:46,214 INFO [main.py:798]
{rank 0/128} MD step = 3000 step time: 00:00:00.378303 Performance: 34.509 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-07 18:40:00,391 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 59.267 -24095 6495.7 -30590 -30590 0.00015239 0.00026668 0.00041907 1592.5 2024-05-07 18:40:36,754 INFO [main.py:798]
{rank 0/128} MD step = 3100 step time: 00:00:00.396077 Performance: 34.499 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 18:40:48,612 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 59.725 -24396 6545.9 -30942 -30942 0.00034288 0.00028573 0.00035716 1686.1 2024-05-07 18:41:24,681 INFO [main.py:798]
{rank 0/128} MD step = 3200 step time: 00:00:00.373738 Performance: 34.545 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-07 18:41:40,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 60.911 -24686 6675.9 -31362 -31362 0.00024763 0.00030478 0.00028573 1787.1 2024-05-07 18:42:12,625 INFO [main.py:798]
{rank 0/128} MD step = 3300 step time: 00:00:00.393395 Performance: 34.589 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-07 18:42:27,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 59.276 -24991 6496.8 -31488 -31488 0.00019049 0.00030478 0.00051431 1910.4 2024-05-07 18:42:58,694 INFO [main.py:798]
{rank 0/128} MD step = 3400 step time: 00:00:00.275708 Performance: 34.668 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-07 18:43:08,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 59.283 -24917 6497.5 -31414 -31414 0.00022858 0.00020954 0.00043812 2047.5 2024-05-07 18:43:53,450 INFO [main.py:798]
{rank 0/128} MD step = 3500 step time: 00:00:00.297425 Performance: 34.571 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-07 18:44:04,064 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 60.663 -24879 6648.8 -31527 -31527 0.00015239 0.00022858 0.00033335 2172.7 2024-05-07 18:44:45,355 INFO [main.py:798]
{rank 0/128} MD step = 3600 step time: 00:00:00.322586 Performance: 34.534 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 18:45:02,923 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 60.324 -25318 6611.6 -31930 -31930 0.00024763 0.00022858 0.00030478 2261.2 2024-05-07 18:45:36,212 INFO [main.py:798]
{rank 0/128} MD step = 3700 step time: 00:00:00.341518 Performance: 34.519 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 18:45:49,519 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 59.931 -25523 6568.5 -32092 -32092 0.00020954 0.00034288 0.00028573 2380.7 2024-05-07 18:46:21,795 INFO [main.py:798]
{rank 0/128} MD step = 3800 step time: 00:00:00.392045 Performance: 34.600 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-07 18:46:39,515 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 60.909 -25269 6675.7 -31945 -31945 0.00030478 0.00038097 0.00043812 2522.5 2024-05-07 18:47:10,400 INFO [main.py:798]
{rank 0/128} MD step = 3900 step time: 00:00:00.313611 Performance: 34.624 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 18:47:29,662 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 60.266 -25304 6605.2 -31909 -31909 0.00024763 0.00030478 0.00047622 2597.6 2024-05-07 18:48:04,391 INFO [main.py:798]
{rank 0/128} MD step = 4000 step time: 00:00:00.329344 Performance: 34.553 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-07 18:48:17,679 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 60.522 -25489 6633.3 -32122 -32122 0.00030478 0.00034288 0.00015239 2729.5 2024-05-07 18:48:54,602 INFO [main.py:798]
{rank 0/128} MD step = 4100 step time: 00:00:00.302356 Performance: 34.550 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-07 18:49:08,339 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 59.872 -25406 6562.1 -31968 -31968 0.00024763 0.0004286 0.00028573 2865.4 2024-05-07 18:49:46,170 INFO [main.py:798]
{rank 0/128} MD step = 4200 step time: 00:00:00.359922 Performance: 34.524 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 18:49:58,912 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 59.872 -25476 6562 -32038 -32038 0.00019049 0.00030716 0.00040002 2990.3 2024-05-07 18:50:34,254 INFO [main.py:798]
{rank 0/128} MD step = 4300 step time: 00:00:00.337263 Performance: 34.556 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-07 18:50:45,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 59.247 -25432 6493.5 -31926 -31926 3.8097e-05 0.00032383 0.00041907 3123.8 2024-05-07 18:51:19,850 INFO [main.py:798]
{rank 0/128} MD step = 4400 step time: 00:00:00.388731 Performance: 34.625 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 18:51:33,083 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 61.146 -25644 6701.7 -32346 -32346 0.00038097 0.00036193 0.00047622 3225.5 2024-05-07 18:52:10,935 INFO [main.py:798]
{rank 0/128} MD step = 4500 step time: 00:00:00.372482 Performance: 34.607 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-07 18:52:25,375 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 59.307 -25676 6500.1 -32176 -32176 0.00032383 0.00019525 0.00049527 3378.4 2024-05-07 18:52:59,852 INFO [main.py:798]
{rank 0/128} MD step = 4600 step time: 00:00:00.359664 Performance: 34.622 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 18:53:13,446 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 59.994 -25574 6575.4 -32149 -32149 0.0003143 0.00030478 0.00023811 3489.4 2024-05-07 18:53:46,901 INFO [main.py:798]
{rank 0/128} MD step = 4700 step time: 00:00:00.291606 Performance: 34.665 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-07 18:54:01,374 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 59.884 -25841 6563.4 -32405 -32405 0.00015239 0.00032383 0.00036193 3597.2 2024-05-07 18:54:40,495 INFO [main.py:798]
{rank 0/128} MD step = 4800 step time: 00:00:00.329158 Performance: 34.611 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-07 18:54:53,180 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 59.811 -25872 6555.4 -32427 -32427 3.8097e-05 0.00045717 0.00022858 3719 2024-05-07 18:55:28,560 INFO [main.py:798]
{rank 0/128} MD step = 4900 step time: 00:00:00.289196 Performance: 34.637 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 18:55:40,718 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 59.685 -25812 6541.6 -32353 -32353 0.00023811 0.00041907 0.00036193 3863 2024-05-07 18:56:20,485 INFO [main.py:798]
{rank 0/128} MD step = 5000 step time: 00:00:00.329027 Performance: 34.609 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-07 18:56:32,650 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 60.045 -25761 6581 -32342 -32342 0.00026668 0.00030478 0.0003905 3993 2024-05-07 18:57:11,928 INFO [main.py:798]
{rank 0/128} MD step = 5100 step time: 00:00:00.358048 Performance: 34.588 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-07 18:57:26,819 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 59.469 -26064 6517.9 -32582 -32582 0.00026668 0.00026668 0.00053336 4073.2 2024-05-07 18:58:03,222 INFO [main.py:798]
{rank 0/128} MD step = 5200 step time: 00:00:00.341683 Performance: 34.570 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-07 18:58:24,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 59.434 -25838 6514 -32352 -32352 0.00036193 0.00032383 0.00040955 4237.5 2024-05-07 18:59:00,052 INFO [main.py:798]
{rank 0/128} MD step = 5300 step time: 00:00:00.466171 Performance: 34.481 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-07 18:59:10,817 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 59.783 -25833 6552.3 -32385 -32385 0.00028573 0.00019049 0.00030478 4360.2 2024-05-07 18:59:42,207 INFO [main.py:798]
{rank 0/128} MD step = 5400 step time: 00:00:00.343808 Performance: 34.583 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-07 18:59:54,301 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 59.735 -25937 6547 -32484 -32484 0.00019049 0.00033811 0.00034288 4487.8 2024-05-07 19:00:29,428 INFO [main.py:798]
{rank 0/128} MD step = 5500 step time: 00:00:00.288242 Performance: 34.618 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-07 19:00:40,760 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 60.224 -25893 6600.6 -32494 -32494 0.00029049 0.0003524 0.00036193 4616.9 2024-05-07 19:01:17,576 INFO [main.py:798]
{rank 0/128} MD step = 5600 step time: 00:00:00.380710 Performance: 34.639 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 19:01:27,958 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 59.789 -25903 6553 -32455 -32455 0.00021906 0.00028573 0.00019049 4768.4 2024-05-07 19:02:03,686 INFO [main.py:798]
{rank 0/128} MD step = 5700 step time: 00:00:00.367601 Performance: 34.686 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-07 19:02:14,801 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 59.053 -26031 6472.3 -32503 -32503 0.00024763 0.00019049 0.00030478 4901.2 2024-05-07 19:02:49,071 INFO [main.py:798]
{rank 0/128} MD step = 5800 step time: 00:00:00.343965 Performance: 34.739 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 19:02:58,325 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 60.196 -25975 6597.5 -32572 -32572 0.00030478 0.00028573 0.00034288 5034.3 2024-05-07 19:03:37,364 INFO [main.py:798]
{rank 0/128} MD step = 5900 step time: 00:00:00.346834 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-07 19:03:50,140 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 59.963 -25880 6572 -32452 -32452 0.00030478 0.00036193 0.00038097 5184.9 2024-05-07 19:04:24,049 INFO [main.py:798]
{rank 0/128} MD step = 6000 step time: 00:00:00.422725 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-07 19:04:34,676 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 59.966 -26011 6572.3 -32583 -32583 0.00030478 0.00038097 0.00034764 5305.7 2024-05-07 19:05:11,570 INFO [main.py:798]
{rank 0/128} MD step = 6100 step time: 00:00:00.350259 Performance: 34.816 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:05:23,916 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 59.439 -26027 6514.6 -32542 -32542 0.00024287 0.00019049 0.00040002 5447.8 2024-05-07 19:06:01,555 INFO [main.py:798]
{rank 0/128} MD step = 6200 step time: 00:00:00.342948 Performance: 34.812 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:06:11,794 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 59.884 -26091 6563.4 -32654 -32654 0.00022858 0.00034288 0.00044764 5573.3 2024-05-07 19:06:50,775 INFO [main.py:798]
{rank 0/128} MD step = 6300 step time: 00:00:00.380031 Performance: 34.817 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:07:05,854 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 59.894 -26127 6564.4 -32692 -32692 0.00036193 0.00019049 0.00030478 5694.5 2024-05-07 19:07:41,232 INFO [main.py:798]
{rank 0/128} MD step = 6400 step time: 00:00:00.399505 Performance: 34.808 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-07 19:07:49,686 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 59.279 -26309 6497 -32806 -32806 0.00026668 0.00026668 0.00040002 5852.6 2024-05-07 19:08:26,411 INFO [main.py:798]
{rank 0/128} MD step = 6500 step time: 00:00:00.342759 Performance: 34.856 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-07 19:08:38,582 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 59.275 -26432 6496.6 -32929 -32929 0.0003905 0.00026668 0.00038097 5973.4 2024-05-07 19:09:14,526 INFO [main.py:798]
{rank 0/128} MD step = 6600 step time: 00:00:00.359045 Performance: 34.871 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-07 19:09:38,249 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 60.888 -26187 6673.4 -32860 -32860 0.00021906 0.00022858 0.00023811 6086.7 2024-05-07 19:10:13,265 INFO [main.py:798]
{rank 0/128} MD step = 6700 step time: 00:00:00.415660 Performance: 34.775 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-07 19:10:24,068 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 59.123 -26564 6479.9 -33044 -33044 1.9049e-05 0.00032383 0.00017144 6217 2024-05-07 19:11:01,698 INFO [main.py:798]
{rank 0/128} MD step = 6800 step time: 00:00:00.444033 Performance: 34.788 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-07 19:11:15,042 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 60.004 -26311 6576.5 -32887 -32887 0.00022858 0.00030478 0.00038097 6327.5 2024-05-07 19:11:48,686 INFO [main.py:798]
{rank 0/128} MD step = 6900 step time: 00:00:00.387165 Performance: 34.815 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:12:00,245 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 60.272 -26440 6605.9 -33046 -33046 0.00032383 0.00026668 0.00022858 6460.4 2024-05-07 19:12:33,378 INFO [main.py:798]
{rank 0/128} MD step = 7000 step time: 00:00:00.280204 Performance: 34.865 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-07 19:12:56,780 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 60.178 -26629 6595.6 -33225 -33225 0.00034288 0.00038097 0.00038097 6593.5 2024-05-07 19:13:32,024 INFO [main.py:798]
{rank 0/128} MD step = 7100 step time: 00:00:00.344247 Performance: 34.775 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-07 19:13:50,110 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 59.953 -26645 6570.9 -33216 -33216 0.00027382 0.00033335 0.00040002 6756.3 2024-05-07 19:14:25,858 INFO [main.py:798]
{rank 0/128} MD step = 7200 step time: 00:00:00.319883 Performance: 34.735 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 19:14:46,259 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 60.334 -26532 6612.6 -33145 -33145 0.00036193 0.00029525 0.00040002 6871.9 2024-05-07 19:15:21,238 INFO [main.py:798]
{rank 0/128} MD step = 7300 step time: 00:00:00.327522 Performance: 34.681 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-07 19:15:38,888 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 59.426 -26727 6513.1 -33240 -33240 0.00026668 0.00030478 0.00038097 7019.2 2024-05-07 19:16:16,085 INFO [main.py:798]
{rank 0/128} MD step = 7400 step time: 00:00:00.331677 Performance: 34.634 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 19:16:27,996 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 60.399 -26596 6619.8 -33216 -33216 0.00040002 0.00015715 0.00041907 7165.6 2024-05-07 19:17:04,696 INFO [main.py:798]
{rank 0/128} MD step = 7500 step time: 00:00:00.348878 Performance: 34.646 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 19:17:12,330 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 59.413 -26747 6511.7 -33259 -33259 0.00030478 0.00030478 0.00037145 7325.5 2024-05-07 19:17:50,682 INFO [main.py:798]
{rank 0/128} MD step = 7600 step time: 00:00:00.376658 Performance: 34.682 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-07 19:18:05,350 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 59.113 -26831 6478.8 -33309 -33309 0.00026668 0.00026668 0.00028573 7481 2024-05-07 19:18:39,728 INFO [main.py:798]
{rank 0/128} MD step = 7700 step time: 00:00:00.350364 Performance: 34.689 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-07 19:18:55,977 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 60.221 -26678 6600.3 -33278 -33278 0.00030478 0.00026668 0.0004286 7590.8 2024-05-07 19:19:28,754 INFO [main.py:798]
{rank 0/128} MD step = 7800 step time: 00:00:00.326234 Performance: 34.696 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-07 19:19:39,312 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 60.202 -26715 6598.2 -33313 -33313 0.00026668 0.00036193 0.00040002 7744.1 2024-05-07 19:20:15,701 INFO [main.py:798]
{rank 0/128} MD step = 7900 step time: 00:00:00.285632 Performance: 34.721 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-07 19:20:26,157 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 59.549 -26649 6526.6 -33176 -33176 0.00032383 0.00025716 0.00047622 7878.8 2024-05-07 19:21:05,765 INFO [main.py:798]
{rank 0/128} MD step = 8000 step time: 00:00:00.353022 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-07 19:21:17,427 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 59.685 -26680 6541.6 -33221 -33221 0.00018096 0.00024763 0.00026668 8018.3 2024-05-07 19:21:54,015 INFO [main.py:798]
{rank 0/128} MD step = 8100 step time: 00:00:00.401766 Performance: 34.731 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 19:22:05,422 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 59.748 -26785 6548.4 -33333 -33333 0.00041907 0.00013334 0.00024763 8168.3 2024-05-07 19:22:34,484 INFO [main.py:798]
{rank 0/128} MD step = 8200 step time: 00:00:00.257145 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:22:48,217 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 60.238 -26709 6602.2 -33311 -33311 0.00027621 0.00026668 0.00034288 8290.7 2024-05-07 19:23:25,822 INFO [main.py:798]
{rank 0/128} MD step = 8300 step time: 00:00:00.341449 Performance: 34.796 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-07 19:23:38,580 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 60.022 -26681 6578.5 -33259 -33259 0.00048574 0.00013334 0.00049527 8441.6 2024-05-07 19:24:11,999 INFO [main.py:798]
{rank 0/128} MD step = 8400 step time: 00:00:00.380564 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:24:22,553 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 59.665 -26871 6539.4 -33410 -33410 0.00024525 0.00026668 0.00034288 8542.9 2024-05-07 19:24:59,890 INFO [main.py:798]
{rank 0/128} MD step = 8500 step time: 00:00:00.307520 Performance: 34.840 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-07 19:25:15,320 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 60.843 -26610 6668.5 -33279 -33279 0.00020001 0.00028573 0.00045717 8681.2 2024-05-07 19:25:52,201 INFO [main.py:798]
{rank 0/128} MD step = 8600 step time: 00:00:00.291243 Performance: 34.817 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:26:07,063 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 59.751 -26753 6548.8 -33302 -33302 0.00028573 0.00030478 0.00038097 8808.9 2024-05-07 19:26:43,443 INFO [main.py:798]
{rank 0/128} MD step = 8700 step time: 00:00:00.270295 Performance: 34.804 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-07 19:26:56,073 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 60.197 -26679 6597.7 -33276 -33276 0.0001762 0.00013334 0.00030478 8985.9 2024-05-07 19:27:29,043 INFO [main.py:798]
{rank 0/128} MD step = 8800 step time: 00:00:00.318960 Performance: 34.837 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-07 19:27:40,949 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 60.165 -26740 6594.1 -33334 -33334 0.00025716 0.00023335 0.00045717 9144.9 2024-05-07 19:28:20,634 INFO [main.py:798]
{rank 0/128} MD step = 8900 step time: 00:00:00.321365 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:28:29,084 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 60.044 -26560 6580.9 -33141 -33141 0.00022858 0.00029525 0.00026668 9289.4 2024-05-07 19:29:11,219 INFO [main.py:798]
{rank 0/128} MD step = 9000 step time: 00:00:00.424328 Performance: 34.814 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:29:25,556 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 60.058 -26705 6582.5 -33287 -33287 0.00030478 0.00028573 0.00043812 9402.7 2024-05-07 19:29:57,322 INFO [main.py:798]
{rank 0/128} MD step = 9100 step time: 00:00:00.314151 Performance: 34.841 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-07 19:30:13,224 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 60.258 -26628 6604.3 -33232 -33232 0.00027621 0.00020001 0.00038097 9538.3 2024-05-07 19:30:48,222 INFO [main.py:798]
{rank 0/128} MD step = 9200 step time: 00:00:00.408520 Performance: 34.831 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-07 19:31:00,044 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 60.035 -26713 6579.9 -33293 -33293 0.00011429 0.00011429 0.00040478 9674.4 2024-05-07 19:31:30,737 INFO [main.py:798]
{rank 0/128} MD step = 9300 step time: 00:00:00.395638 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-07 19:31:46,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 1860 60.353 -26869 6614.7 -33484 -33484 0.00026668 0.00024763 0.00022858 9770.2 2024-05-07 19:32:20,195 INFO [main.py:798]
{rank 0/128} MD step = 9400 step time: 00:00:00.290712 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-07 19:32:33,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 1880 59.585 -26800 6530.6 -33331 -33331 0.00015239 9.5243e-05 0.00032383 9920.7 2024-05-07 19:33:10,058 INFO [main.py:798]
{rank 0/128} MD step = 9500 step time: 00:00:00.304617 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-07 19:33:19,105 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 59.922 -26937 6567.6 -33504 -33504 0.00036193 0.00022858 0.00029049 10036 2024-05-07 19:33:55,086 INFO [main.py:798]
{rank 0/128} MD step = 9600 step time: 00:00:00.383384 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-07 19:34:18,439 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 60.538 -26921 6635 -33556 -33556 0.00028573 0.00028573 0.00038097 10150 2024-05-07 19:34:49,852 INFO [main.py:798]
{rank 0/128} MD step = 9700 step time: 00:00:00.311739 Performance: 34.877 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-07 19:35:01,463 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 59.669 -26832 6539.8 -33372 -33372 0.00022858 0.00026192 0.00028573 10337 2024-05-07 19:35:36,753 INFO [main.py:798]
{rank 0/128} MD step = 9800 step time: 00:00:00.289105 Performance: 34.896 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-07 19:35:47,947 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 61.43 -26646 6732.8 -33379 -33379 0.00036193 0.00028573 0.00041907 10483 2024-05-07 19:36:27,721 INFO [main.py:798]
{rank 0/128} MD step = 9900 step time: 00:00:00.368772 Performance: 34.886 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-07 19:36:41,731 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 60.181 -26715 6595.9 -33311 -33311 0.00027621 0.00038097 0.00032383 10611 2024-05-07 19:37:25,893 INFO [main.py:798]
{rank 0/128} MD step = 10000 step time: 00:00:00.381767 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-07 19:37:44,009 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 59.291 -27081 6498.4 -33579 -33579 0.0003143 0.00010001 0.00037145 10709 2024-05-07 19:38:22,473 INFO [main.py:798]
{rank 0/128} MD step = 10100 step time: 00:00:00.359284 Performance: 34.777 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-07 19:38:38,068 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 59.191 -27111 6487.4 -33599 -33599 0.00030478 0.00028573 0.00043812 10866 2024-05-07 19:39:14,473 INFO [main.py:798]
{rank 0/128} MD step = 10200 step time: 00:00:00.366720 Performance: 34.761 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-07 19:39:27,873 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 59.988 -27301 6574.8 -33875 -33875 0.00024763 0.00034288 0.00036193 10981 2024-05-07 19:40:01,674 INFO [main.py:798]
{rank 0/128} MD step = 10300 step time: 00:00:00.386581 Performance: 34.778 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-07 19:40:15,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 2060 60.38 -27185 6617.7 -33803 -33803 0.00019525 0.00032383 0.00030478 11131 2024-05-07 19:40:50,025 INFO [main.py:798]
{rank 0/128} MD step = 10400 step time: 00:00:00.300013 Performance: 34.787 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-07 19:41:02,209 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 60.385 -27109 6618.3 -33727 -33727 0.00022858 0.00022858 0.00028573 11300 2024-05-07 19:41:38,794 INFO [main.py:798]
{rank 0/128} MD step = 10500 step time: 00:00:00.280294 Performance: 34.793 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-07 19:41:53,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 59.442 -27438 6514.9 -33953 -33953 0.00024763 0.00019049 0.00034288 11418 2024-05-07 19:42:32,018 INFO [main.py:798]
{rank 0/128} MD step = 10600 step time: 00:00:00.308144 Performance: 34.770 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-07 19:42:48,502 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 60.242 -27245 6602.6 -33847 -33847 0.00034288 0.00030478 0.00049527 11577 2024-05-07 19:43:28,272 INFO [main.py:798]
{rank 0/128} MD step = 10700 step time: 00:00:00.327612 Performance: 34.727 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 19:43:40,670 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 59.886 -27186 6563.6 -33749 -33749 0.00020954 0.00028573 0.00041907 11726 2024-05-07 19:44:17,519 INFO [main.py:798]
{rank 0/128} MD step = 10800 step time: 00:00:00.346657 Performance: 34.730 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 19:44:34,125 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 59.858 -27288 6560.5 -33848 -33848 0.00030478 0.00024763 0.00019049 11896 2024-05-07 19:45:10,790 INFO [main.py:798]
{rank 0/128} MD step = 10900 step time: 00:00:00.397189 Performance: 34.708 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-07 19:45:22,167 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 60.012 -27281 6577.4 -33859 -33859 0.00022858 0.00022144 0.00040002 11992 2024-05-07 19:45:59,024 INFO [main.py:798]
{rank 0/128} MD step = 11000 step time: 00:00:00.388282 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-07 19:46:11,057 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 60.496 -27109 6630.5 -33740 -33740 0.00020954 0.00026668 0.00032383 12161 2024-05-07 19:46:46,357 INFO [main.py:798]
{rank 0/128} MD step = 11100 step time: 00:00:00.375431 Performance: 34.733 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 19:47:02,098 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 59.986 -27277 6574.6 -33851 -33851 0.00030478 0.00034288 0.00055241 12307 2024-05-07 19:47:36,864 INFO [main.py:798]
{rank 0/128} MD step = 11200 step time: 00:00:00.317180 Performance: 34.728 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 19:47:50,217 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 59.44 -27183 6514.7 -33698 -33698 0.00020954 0.00024763 0.0003905 12474 2024-05-07 19:48:26,335 INFO [main.py:798]
{rank 0/128} MD step = 11300 step time: 00:00:00.364926 Performance: 34.730 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 19:48:42,471 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 60.541 -27121 6635.4 -33757 -33757 0.0003524 0.00033335 0.00046193 12623 2024-05-07 19:49:18,105 INFO [main.py:798]
{rank 0/128} MD step = 11400 step time: 00:00:00.320400 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-07 19:49:38,360 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 59.306 -27318 6500 -33818 -33818 0.00032383 0.00028573 0.00048574 12788 2024-05-07 19:50:15,460 INFO [main.py:798]
{rank 0/128} MD step = 11500 step time: 00:00:00.295282 Performance: 34.672 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-07 19:50:33,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 60.294 -27115 6608.3 -33723 -33723 0.00044764 0.00020954 0.00041907 12930 2024-05-07 19:51:13,789 INFO [main.py:798]
{rank 0/128} MD step = 11600 step time: 00:00:00.385118 Performance: 34.621 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 19:51:42,547 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 59.802 -27201 6554.4 -33755 -33755 0.00029525 0.00023335 0.00030478 13044 2024-05-07 19:52:22,946 INFO [main.py:798]
{rank 0/128} MD step = 11700 step time: 00:00:00.273171 Performance: 34.507 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-07 19:52:46,704 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 60.212 -27133 6599.3 -33732 -33732 0.00030478 0.00017144 0.00026668 13184 2024-05-07 19:53:25,265 INFO [main.py:798]
{rank 0/128} MD step = 11800 step time: 00:00:00.271498 Performance: 34.436 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-07 19:53:41,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 60.899 -27103 6674.6 -33778 -33778 0.00026668 0.00026668 0.00026668 13327 2024-05-07 19:54:19,597 INFO [main.py:798]
{rank 0/128} MD step = 11900 step time: 00:00:00.258981 Performance: 34.412 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-07 19:54:32,212 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 59.469 -27044 6517.9 -33562 -33562 0.00026668 0.0003524 0.00022858 13501 2024-05-07 19:55:09,138 INFO [main.py:798]
{rank 0/128} MD step = 12000 step time: 00:00:00.320472 Performance: 34.416 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 19:55:21,792 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 60.679 -27049 6650.5 -33699 -33699 0.00034288 0.00032383 0.00030478 13597 2024-05-07 19:55:53,871 INFO [main.py:798]
{rank 0/128} MD step = 12100 step time: 00:00:00.344176 Performance: 34.447 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-07 19:56:12,392 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 60.221 -27076 6600.3 -33677 -33677 0.00026668 0.00025716 0.00030478 13780 2024-05-07 19:56:48,913 INFO [main.py:798]
{rank 0/128} MD step = 12200 step time: 00:00:00.322272 Performance: 34.419 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 19:57:03,434 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 60.133 -27003 6590.6 -33593 -33593 0.00030478 0.00024763 0.00028573 13916 2024-05-07 19:57:38,913 INFO [main.py:798]
{rank 0/128} MD step = 12300 step time: 00:00:00.302750 Performance: 34.421 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 19:57:54,390 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 60.203 -27182 6598.3 -33781 -33781 0.00043336 0.00015239 0.00034288 14026 2024-05-07 19:58:30,610 INFO [main.py:798]
{rank 0/128} MD step = 12400 step time: 00:00:00.355388 Performance: 34.412 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-07 19:58:44,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 60.483 -27289 6629 -33918 -33918 0.0003143 0.00026668 0.00026668 14162 2024-05-07 19:59:18,854 INFO [main.py:798]
{rank 0/128} MD step = 12500 step time: 00:00:00.302342 Performance: 34.423 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 19:59:34,248 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 59.79 -27329 6553 -33882 -33882 0.00034288 0.00022858 0.00024763 14314 2024-05-07 20:00:11,667 INFO [main.py:798]
{rank 0/128} MD step = 12600 step time: 00:00:00.429975 Performance: 34.409 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-07 20:00:30,301 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 59.786 -27338 6552.6 -33891 -33891 0.00010477 0.00020954 0.00038097 14438 2024-05-07 20:01:06,490 INFO [main.py:798]
{rank 0/128} MD step = 12700 step time: 00:00:00.386541 Performance: 34.384 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-07 20:01:20,530 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 59.537 -27247 6525.3 -33772 -33772 0.00022858 0.00010477 0.00028573 14588 2024-05-07 20:01:55,936 INFO [main.py:798]
{rank 0/128} MD step = 12800 step time: 00:00:00.417500 Performance: 34.388 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-07 20:02:07,042 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 59.222 -27316 6490.8 -33807 -33807 0.00027621 0.00022858 0.00041907 14727 2024-05-07 20:02:39,685 INFO [main.py:798]
{rank 0/128} MD step = 12900 step time: 00:00:00.369397 Performance: 34.423 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 20:02:52,425 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 60.312 -27288 6610.3 -33899 -33899 0.00022858 0.00040002 0.00043812 14876 2024-05-07 20:03:25,337 INFO [main.py:798]
{rank 0/128} MD step = 13000 step time: 00:00:00.329110 Performance: 34.447 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-07 20:03:35,345 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 59.529 -27371 6524.5 -33896 -33896 0.00019049 0.00024763 0.00034288 15024 2024-05-07 20:04:14,034 INFO [main.py:798]
{rank 0/128} MD step = 13100 step time: 00:00:00.294260 Performance: 34.455 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-07 20:04:25,477 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 59.33 -27372 6502.6 -33875 -33875 0.00021906 0.00034288 0.00036193 15166 2024-05-07 20:05:04,934 INFO [main.py:798]
{rank 0/128} MD step = 13200 step time: 00:00:00.296565 Performance: 34.451 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-07 20:05:15,339 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 61.159 -27099 6703.1 -33802 -33802 0.00026668 0.00028573 0.00034288 15323 2024-05-07 20:05:54,155 INFO [main.py:798]
{rank 0/128} MD step = 13300 step time: 00:00:00.359783 Performance: 34.456 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-07 20:06:09,126 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 60.375 -27298 6617.2 -33915 -33915 0.00013334 0.00030478 0.00036193 15493 2024-05-07 20:06:45,344 INFO [main.py:798]
{rank 0/128} MD step = 13400 step time: 00:00:00.372427 Performance: 34.450 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-07 20:06:55,610 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 60.652 -27240 6647.5 -33888 -33888 7.6195e-05 0.00030478 0.00027621 15635 2024-05-07 20:07:28,357 INFO [main.py:798]
{rank 0/128} MD step = 13500 step time: 00:00:00.392779 Performance: 34.487 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 20:07:39,925 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 59.548 -27610 6526.5 -34136 -34136 0.00028573 0.00030478 0.00029525 15715 2024-05-07 20:08:16,758 INFO [main.py:798]
{rank 0/128} MD step = 13600 step time: 00:00:00.356473 Performance: 34.495 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 20:08:29,466 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 60.814 -27235 6665.2 -33900 -33900 0.00040002 0.00030478 0.00030478 15891 2024-05-07 20:09:05,428 INFO [main.py:798]
{rank 0/128} MD step = 13700 step time: 00:00:00.354044 Performance: 34.502 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-07 20:09:20,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 2740 59.488 -27369 6520 -33889 -33889 0.00026668 0.00024763 0.00030359 16000 2024-05-07 20:09:56,457 INFO [main.py:798]
{rank 0/128} MD step = 13800 step time: 00:00:00.354850 Performance: 34.498 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 20:10:09,655 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 60.223 -27159 6600.6 -33759 -33759 0.00015239 0.0003143 0.00048574 16167 2024-05-07 20:10:46,602 INFO [main.py:798]
{rank 0/128} MD step = 13900 step time: 00:00:00.343226 Performance: 34.497 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 20:10:56,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 59.693 -27170 6542.5 -33713 -33713 0.00019049 0.00019049 0.00038097 16323 2024-05-07 20:11:31,513 INFO [main.py:798]
{rank 0/128} MD step = 14000 step time: 00:00:00.278950 Performance: 34.523 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 20:11:43,873 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 59.551 -27443 6526.9 -33970 -33970 7.6195e-05 0.00025716 0.00038097 16430 2024-05-07 20:12:22,162 INFO [main.py:798]
{rank 0/128} MD step = 14100 step time: 00:00:00.324946 Performance: 34.520 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 20:12:33,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 2820 58.898 -27505 6455.3 -33960 -33960 0.00033335 0.00014287 0.00021906 16570 2024-05-07 20:13:12,495 INFO [main.py:798]
{rank 0/128} MD step = 14200 step time: 00:00:00.350903 Performance: 34.519 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 20:13:32,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 59.962 -27296 6571.9 -33868 -33868 0.00018096 0.00017144 0.00028573 16710 2024-05-07 20:14:10,258 INFO [main.py:798]
{rank 0/128} MD step = 14300 step time: 00:00:00.280093 Performance: 34.482 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-07 20:14:23,916 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 59.463 -27450 6517.2 -33968 -33968 0.00030478 0.00037145 0.00025716 16854 2024-05-07 20:15:04,622 INFO [main.py:798]
{rank 0/128} MD step = 14400 step time: 00:00:00.274721 Performance: 34.461 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-07 20:15:14,229 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 59.707 -27432 6544 -33976 -33976 0.00025716 0.00040002 0.00020001 17019 2024-05-07 20:15:55,636 INFO [main.py:798]
{rank 0/128} MD step = 14500 step time: 00:00:00.401328 Performance: 34.457 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-07 20:16:06,206 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 60.457 -27288 6626.1 -33914 -33914 0.00026668 0.00024763 0.00047622 17133 2024-05-07 20:16:39,208 INFO [main.py:798]
{rank 0/128} MD step = 14600 step time: 00:00:00.397100 Performance: 34.488 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 20:16:46,991 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 59.85 -27451 6559.6 -34010 -34010 0.00017144 0.00037145 0.00029525 17277 2024-05-07 20:17:26,227 INFO [main.py:798]
{rank 0/128} MD step = 14700 step time: 00:00:00.369478 Performance: 34.503 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-07 20:17:39,044 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 60.698 -27251 6652.6 -33904 -33904 0.00017144 0.00026668 0.00019049 17437 2024-05-07 20:18:14,612 INFO [main.py:798]
{rank 0/128} MD step = 14800 step time: 00:00:00.411404 Performance: 34.511 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-07 20:18:25,347 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 59.677 -27408 6540.7 -33949 -33949 0.00021906 0.00032383 0.00043812 17581 2024-05-07 20:19:00,410 INFO [main.py:798]
{rank 0/128} MD step = 14900 step time: 00:00:00.411513 Performance: 34.530 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 20:19:12,682 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 59.448 -27551 6515.6 -34066 -34066 0.00025716 0.00038097 0.00033335 17731 2024-05-07 20:19:48,003 INFO [main.py:798]
{rank 0/128} MD step = 15000 step time: 00:00:00.390205 Performance: 34.542 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-07 20:19:58,506 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 59.682 -27410 6541.2 -33951 -33951 0.00026668 0.00026668 0.00037145 17897 2024-05-07 20:20:33,267 INFO [main.py:798]
{rank 0/128} MD step = 15100 step time: 00:00:00.274855 Performance: 34.563 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 20:20:48,228 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 60.111 -27342 6588.2 -33931 -33931 0.00020001 0.00019049 0.00047622 18033 2024-05-07 20:21:23,987 INFO [main.py:798]
{rank 0/128} MD step = 15200 step time: 00:00:00.388505 Performance: 34.560 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 20:21:33,452 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 59.017 -27515 6468.4 -33983 -33983 0.00019049 0.00017144 0.00034288 18153 2024-05-07 20:22:13,361 INFO [main.py:798]
{rank 0/128} MD step = 15300 step time: 00:00:00.378875 Performance: 34.563 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 20:22:28,198 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 59.744 -27446 6548 -33994 -33994 0.00024763 0.00040002 0.00030002 18305 2024-05-07 20:23:04,043 INFO [main.py:798]
{rank 0/128} MD step = 15400 step time: 00:00:00.370831 Performance: 34.560 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 20:23:17,161 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 61.007 -27191 6686.4 -33878 -33878 0.00011429 0.00027621 0.00036193 18427 2024-05-07 20:23:51,517 INFO [main.py:798]
{rank 0/128} MD step = 15500 step time: 00:00:00.373701 Performance: 34.571 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-07 20:24:05,569 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 60.035 -27376 6579.9 -33956 -33956 8.5719e-05 0.00030478 0.00033335 18547 2024-05-07 20:24:39,275 INFO [main.py:798]
{rank 0/128} MD step = 15600 step time: 00:00:00.318282 Performance: 34.581 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-07 20:24:54,636 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 60.741 -27278 6657.3 -33936 -33936 0.00020001 0.00022858 0.00049527 18681 2024-05-07 20:25:32,638 INFO [main.py:798]
{rank 0/128} MD step = 15700 step time: 00:00:00.351404 Performance: 34.566 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 20:25:45,930 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 60.904 -27249 6675.1 -33924 -33924 0.00019049 0.00027621 0.00043812 18819 2024-05-07 20:26:23,989 INFO [main.py:798]
{rank 0/128} MD step = 15800 step time: 00:00:00.381781 Performance: 34.560 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 20:26:42,092 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 61.035 -27353 6689.5 -34042 -34042 7.6195e-05 0.00019049 0.00041907 18960 2024-05-07 20:27:20,751 INFO [main.py:798]
{rank 0/128} MD step = 15900 step time: 00:00:00.380439 Performance: 34.531 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 20:27:35,469 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 59.819 -27514 6556.3 -34071 -34071 0.00020001 0.00022858 0.00022858 19119 2024-05-07 20:28:10,232 INFO [main.py:798]
{rank 0/128} MD step = 16000 step time: 00:00:00.295688 Performance: 34.533 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 20:28:38,900 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 60.186 -27302 6596.4 -33899 -33899 0.00024763 0.00019049 0.00030478 19283 2024-05-07 20:29:15,911 INFO [main.py:798]
{rank 0/128} MD step = 16100 step time: 00:00:00.351284 Performance: 34.466 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-07 20:29:33,202 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 60.419 -27365 6622 -33987 -33987 0.00015239 0.00026668 0.00028573 19421 2024-05-07 20:30:08,909 INFO [main.py:798]
{rank 0/128} MD step = 16200 step time: 00:00:00.384640 Performance: 34.454 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-07 20:30:24,638 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 59.668 -27450 6539.6 -33990 -33990 0.00030478 0.00026668 0.00026668 19574 2024-05-07 20:30:59,550 INFO [main.py:798]
{rank 0/128} MD step = 16300 step time: 00:00:00.385679 Performance: 34.452 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-07 20:31:12,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 59.67 -27350 6539.9 -33890 -33890 0.00023811 0.00045717 0.00026668 19757 2024-05-07 20:31:51,854 INFO [main.py:798]
{rank 0/128} MD step = 16400 step time: 00:00:00.376657 Performance: 34.443 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-07 20:32:05,477 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 60.109 -27291 6588 -33879 -33879 0.00023811 0.00018096 0.00044764 19874 2024-05-07 20:32:42,612 INFO [main.py:798]
{rank 0/128} MD step = 16500 step time: 00:00:00.390646 Performance: 34.441 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-07 20:32:53,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 59.696 -27584 6542.8 -34126 -34126 0.00027621 0.00018096 0.00041907 19965 2024-05-07 20:33:30,036 INFO [main.py:798]
{rank 0/128} MD step = 16600 step time: 00:00:00.388980 Performance: 34.452 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-07 20:33:41,239 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 59.954 -27824 6571.1 -34395 -34395 0.00023811 0.00026668 0.00021906 20081 2024-05-07 20:34:17,793 INFO [main.py:798]
{rank 0/128} MD step = 16700 step time: 00:00:00.440046 Performance: 34.462 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-07 20:34:32,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 3340 59.98 -27742 6573.9 -34315 -34315 0.00029525 0.00029525 0.00060956 20224 2024-05-07 20:35:08,751 INFO [main.py:798]
{rank 0/128} MD step = 16800 step time: 00:00:00.401894 Performance: 34.458 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-07 20:35:22,116 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 60.225 -27819 6600.8 -34420 -34420 0.00032383 7.6195e-05 0.0004905 20365 2024-05-07 20:35:58,730 INFO [main.py:798]
{rank 0/128} MD step = 16900 step time: 00:00:00.385617 Performance: 34.459 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-07 20:36:10,177 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 60.269 -27768 6605.6 -34373 -34373 0.00030478 0.00030478 0.00026668 20523 2024-05-07 20:36:44,934 INFO [main.py:798]
{rank 0/128} MD step = 17000 step time: 00:00:00.423482 Performance: 34.475 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-07 20:36:57,500 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 60.19 -27890 6596.9 -34486 -34486 0.00030478 0.00019049 0.00040002 20633 2024-05-07 20:37:31,831 INFO [main.py:798]
{rank 0/128} MD step = 17100 step time: 00:00:00.316830 Performance: 34.488 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 20:37:48,261 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 60.018 -28082 6578 -34660 -34660 0.00032383 0.00034288 0.00020715 20738 2024-05-07 20:38:22,262 INFO [main.py:798]
{rank 0/128} MD step = 17200 step time: 00:00:00.343002 Performance: 34.487 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 20:38:36,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 60.491 -28238 6629.9 -34868 -34868 0.00023811 0.00022858 0.00038574 20866 2024-05-07 20:39:14,345 INFO [main.py:798]
{rank 0/128} MD step = 17300 step time: 00:00:00.402082 Performance: 34.479 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-07 20:39:26,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 60.148 -28087 6592.2 -34679 -34679 0.00020954 0.00029525 0.00024763 21088 2024-05-07 20:39:59,983 INFO [main.py:798]
{rank 0/128} MD step = 17400 step time: 00:00:00.421400 Performance: 34.497 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 20:40:11,176 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 60.376 -28184 6617.3 -34802 -34802 0.00040002 0.00030478 0.00040955 21212 2024-05-07 20:40:45,528 INFO [main.py:798]
{rank 0/128} MD step = 17500 step time: 00:00:00.397932 Performance: 34.515 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-07 20:40:57,793 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 60.618 -28197 6643.8 -34841 -34841 0.00011429 0.00026668 0.00033335 21349 2024-05-07 20:41:33,908 INFO [main.py:798]
{rank 0/128} MD step = 17600 step time: 00:00:00.338711 Performance: 34.521 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 20:41:44,492 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 59.783 -28152 6552.2 -34705 -34705 0.00032383 0.00026668 0.00045717 21498 2024-05-07 20:42:23,201 INFO [main.py:798]
{rank 0/128} MD step = 17700 step time: 00:00:00.359505 Performance: 34.524 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 20:42:34,916 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 60.06 -28141 6582.6 -34724 -34724 0.00022858 0.00030478 0.00047622 21681 2024-05-07 20:43:09,045 INFO [main.py:798]
{rank 0/128} MD step = 17800 step time: 00:00:00.393870 Performance: 34.540 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-07 20:43:20,307 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 60.122 -28070 6589.4 -34659 -34659 0.00013334 0.00024763 0.00030478 21844 2024-05-07 20:43:54,611 INFO [main.py:798]
{rank 0/128} MD step = 17900 step time: 00:00:00.277877 Performance: 34.558 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 20:44:05,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 60.627 -27975 6644.8 -34619 -34619 0.00028573 0.00025716 0.00022858 22003 2024-05-07 20:44:46,623 INFO [main.py:798]
{rank 0/128} MD step = 18000 step time: 00:00:00.339841 Performance: 34.550 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-07 20:44:57,124 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 59.314 -28165 6500.9 -34666 -34666 0.00011429 0.00020001 0.00049527 22166 2024-05-07 20:45:26,757 INFO [main.py:798]
{rank 0/128} MD step = 18100 step time: 00:00:00.330451 Performance: 34.588 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-07 20:45:38,713 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 59.466 -28265 6517.5 -34782 -34782 0.00020954 9.5243e-05 0.00046669 22268 2024-05-07 20:46:12,801 INFO [main.py:798]
{rank 0/128} MD step = 18200 step time: 00:00:00.323950 Performance: 34.603 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-07 20:46:25,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 3640 59.435 -28211 6514.2 -34725 -34725 0.00024763 0.00023811 0.00028097 22416 2024-05-07 20:47:00,078 INFO [main.py:798]
{rank 0/128} MD step = 18300 step time: 00:00:00.406990 Performance: 34.613 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-07 20:47:11,726 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 60.7 -27967 6652.8 -34620 -34620 0.00019049 0.00011429 0.00032383 22618 2024-05-07 20:47:43,912 INFO [main.py:798]
{rank 0/128} MD step = 18400 step time: 00:00:00.386157 Performance: 34.636 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 20:47:55,237 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 60.991 -27998 6684.7 -34682 -34682 0.00027621 0.00030478 0.00040002 22715 2024-05-07 20:48:29,272 INFO [main.py:798]
{rank 0/128} MD step = 18500 step time: 00:00:00.266645 Performance: 34.653 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 20:48:41,386 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 60.109 -28129 6588 -34717 -34717 0.00026668 0.00020954 0.00036193 22865 2024-05-07 20:49:19,789 INFO [main.py:798]
{rank 0/128} MD step = 18600 step time: 00:00:00.315145 Performance: 34.650 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 20:49:31,842 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 60.571 -28134 6638.7 -34773 -34773 0.00036193 0.00019049 0.0004286 23017 2024-05-07 20:50:10,766 INFO [main.py:798]
{rank 0/128} MD step = 18700 step time: 00:00:00.412309 Performance: 34.646 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 20:50:22,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 3740 59.828 -28040 6557.2 -34597 -34597 0.00022858 0.00024763 0.00022858 23207 2024-05-07 20:50:58,819 INFO [main.py:798]
{rank 0/128} MD step = 18800 step time: 00:00:00.487398 Performance: 34.653 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 20:51:09,952 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 60.556 -28042 6637 -34679 -34679 0.0003143 0.00017144 0.00030478 23401 2024-05-07 20:51:40,852 INFO [main.py:798]
{rank 0/128} MD step = 18900 step time: 00:00:00.350013 Performance: 34.682 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-07 20:51:52,026 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 59.707 -28076 6543.9 -34620 -34620 0.00012858 0.00026668 0.00040002 23520 2024-05-07 20:52:28,408 INFO [main.py:798]
{rank 0/128} MD step = 19000 step time: 00:00:00.372812 Performance: 34.690 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-07 20:52:41,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 59.723 -28073 6545.7 -34619 -34619 0.00026668 0.00030478 0.00040002 23692 2024-05-07 20:53:14,922 INFO [main.py:798]
{rank 0/128} MD step = 19100 step time: 00:00:00.358367 Performance: 34.702 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-07 20:53:26,820 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 61.315 -27888 6720.2 -34609 -34609 0.00015239 0.00020954 0.00023811 23843 2024-05-07 20:54:02,684 INFO [main.py:798]
{rank 0/128} MD step = 19200 step time: 00:00:00.350683 Performance: 34.709 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-07 20:54:17,729 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 59.088 -28153 6476.1 -34629 -34629 0.00016191 0.00022858 0.00030478 23961 2024-05-07 20:54:53,398 INFO [main.py:798]
{rank 0/128} MD step = 19300 step time: 00:00:00.308052 Performance: 34.706 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-07 20:55:13,164 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 60.983 -27931 6683.9 -34614 -34614 0.00024763 0.0002524 0.00041907 24130 2024-05-07 20:55:46,139 INFO [main.py:798]
{rank 0/128} MD step = 19400 step time: 00:00:00.305343 Performance: 34.695 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-07 20:55:58,587 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 58.295 -28309 6389.2 -34698 -34698 0.00013334 0.00024763 0.00038097 24271 2024-05-07 20:56:36,242 INFO [main.py:798]
{rank 0/128} MD step = 19500 step time: 00:00:00.313086 Performance: 34.694 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-07 20:56:53,344 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 59.623 -28323 6534.8 -34858 -34858 0.00030478 0.00024763 0.00038097 24377 2024-05-07 20:57:30,943 INFO [main.py:798]
{rank 0/128} MD step = 19600 step time: 00:00:00.338378 Performance: 34.677 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-07 20:57:50,757 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 60.879 -28147 6672.4 -34820 -34820 0.00026668 0.0002524 0.00038097 24509 2024-05-07 20:58:28,771 INFO [main.py:798]
{rank 0/128} MD step = 19700 step time: 00:00:00.418018 Performance: 34.649 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 20:58:41,989 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 60.413 -28180 6621.4 -34801 -34801 0.00020954 0.00020954 0.00026668 24672 2024-05-07 20:59:18,807 INFO [main.py:798]
{rank 0/128} MD step = 19800 step time: 00:00:00.437546 Performance: 34.648 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 20:59:34,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 3960 59.585 -28306 6530.6 -34837 -34837 0.00020954 0.00022382 0.00045717 24795 2024-05-07 21:00:08,676 INFO [main.py:798]
{rank 0/128} MD step = 19900 step time: 00:00:00.389487 Performance: 34.648 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 21:00:25,693 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 60.532 -28224 6634.4 -34859 -34859 0.00024763 0.00032383 0.00034288 24945 2024-05-07 21:00:58,163 INFO [main.py:798]
{rank 0/128} MD step = 20000 step time: 00:00:00.380371 Performance: 34.650 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 21:01:14,566 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 60.265 -28282 6605.1 -34887 -34887 0.00015239 0.0001762 0.00028573 25108 2024-05-07 21:01:46,920 INFO [main.py:798]
{rank 0/128} MD step = 20100 step time: 00:00:00.294556 Performance: 34.653 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-07 21:02:08,684 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 59.046 -28383 6471.5 -34854 -34854 -1.9049e-05 0.00020001 0.00036193 25234 2024-05-07 21:02:45,207 INFO [main.py:798]
{rank 0/128} MD step = 20200 step time: 00:00:00.339536 Performance: 34.624 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 21:02:55,323 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 60.975 -27971 6683 -34654 -34654 0.00023335 0.00012382 0.00023811 25406 2024-05-07 21:03:34,720 INFO [main.py:798]
{rank 0/128} MD step = 20300 step time: 00:00:00.321188 Performance: 34.626 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-07 21:03:51,834 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 60.683 -28048 6650.9 -34699 -34699 0.00021906 0.00019049 0.00036193 25561 2024-05-07 21:04:29,820 INFO [main.py:798]
{rank 0/128} MD step = 20400 step time: 00:00:00.302500 Performance: 34.608 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-07 21:04:52,792 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 59.634 -28211 6535.9 -34747 -34747 0.00028573 0.00029525 0.00040002 25681 2024-05-07 21:05:30,239 INFO [main.py:798]
{rank 0/128} MD step = 20500 step time: 00:00:00.429495 Performance: 34.573 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-07 21:05:44,944 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 60.113 -28181 6588.4 -34770 -34770 0.00019049 1.9049e-05 0.00032383 25795 2024-05-07 21:06:22,324 INFO [main.py:798]
{rank 0/128} MD step = 20600 step time: 00:00:00.442898 Performance: 34.566 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 21:06:38,716 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 59.234 -28256 6492.1 -34748 -34748 0.00035716 7.6195e-05 0.00045717 25967 2024-05-07 21:07:15,344 INFO [main.py:798]
{rank 0/128} MD step = 20700 step time: 00:00:00.433222 Performance: 34.556 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-07 21:07:32,855 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 59.874 -28219 6562.2 -34781 -34781 7.6195e-05 0.00020954 0.00030478 26097 2024-05-07 21:08:06,887 INFO [main.py:798]
{rank 0/128} MD step = 20800 step time: 00:00:00.435867 Performance: 34.550 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-07 21:08:23,982 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 61.632 -28040 6755 -34795 -34795 0.00017144 0.00017144 0.00030478 26219 2024-05-07 21:08:55,524 INFO [main.py:798]
{rank 0/128} MD step = 20900 step time: 00:00:00.409177 Performance: 34.555 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-07 21:09:10,851 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 59.958 -28193 6571.5 -34765 -34765 0.00032383 0.00030478 0.00034288 26356 2024-05-07 21:09:42,849 INFO [main.py:798]
{rank 0/128} MD step = 21000 step time: 00:00:00.348158 Performance: 34.564 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-07 21:09:57,559 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 60.016 -28162 6577.8 -34740 -34740 0.00019049 0.00022858 0.00043812 26509 2024-05-07 21:10:31,091 INFO [main.py:798]
{rank 0/128} MD step = 21100 step time: 00:00:00.258437 Performance: 34.570 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-07 21:10:52,122 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 60.785 -28145 6662.1 -34807 -34807 0.00026668 3.8097e-05 0.00041907 26649 2024-05-07 21:11:28,615 INFO [main.py:798]
{rank 0/128} MD step = 21200 step time: 00:00:00.330841 Performance: 34.545 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-07 21:11:46,875 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 61.079 -28095 6694.3 -34789 -34789 0.00020954 0.00017144 0.00037145 26805 2024-05-07 21:12:24,472 INFO [main.py:798]
{rank 0/128} MD step = 21300 step time: 00:00:00.368475 Performance: 34.526 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 21:12:40,458 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 60.223 -28172 6600.5 -34773 -34773 0.00020954 0.00021906 0.00053336 26951 2024-05-07 21:13:16,098 INFO [main.py:798]
{rank 0/128} MD step = 21400 step time: 00:00:00.338471 Performance: 34.521 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-07 21:13:35,698 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 59.951 -28230 6570.7 -34800 -34800 0.00030478 0.00020001 0.00022858 27099 2024-05-07 21:14:08,247 INFO [main.py:798]
{rank 0/128} MD step = 21500 step time: 00:00:00.379889 Performance: 34.514 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-07 21:14:25,445 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 59.15 -28407 6482.9 -34890 -34890 0.00019049 0.00021906 0.00037145 27246 2024-05-07 21:15:00,903 INFO [main.py:798]
{rank 0/128} MD step = 21600 step time: 00:00:00.386187 Performance: 34.506 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-07 21:15:17,826 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 59.958 -28300 6571.5 -34871 -34871 0.00026192 0.00014287 0.00049527 27428 2024-05-07 21:15:51,996 INFO [main.py:798]
{rank 0/128} MD step = 21700 step time: 00:00:00.312575 Performance: 34.503 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-07 21:16:09,705 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 60.345 -28140 6613.9 -34754 -34754 0.00011429 0.00023811 0.00024763 27575 2024-05-07 21:16:46,313 INFO [main.py:798]
{rank 0/128} MD step = 21800 step time: 00:00:00.346444 Performance: 34.489 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 21:17:03,632 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 59.647 -28258 6537.3 -34795 -34795 0.00034288 0.00028573 0.00019049 27742 2024-05-07 21:17:40,796 INFO [main.py:798]
{rank 0/128} MD step = 21900 step time: 00:00:00.321563 Performance: 34.476 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-07 21:17:55,152 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 60.629 -28091 6645 -34736 -34736 0.00011429 0.00019049 0.00049527 27858 2024-05-07 21:18:31,716 INFO [main.py:798]
{rank 0/128} MD step = 22000 step time: 00:00:00.266816 Performance: 34.473 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-07 21:18:43,986 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 60.224 -28273 6600.7 -34874 -34874 0.00022858 0.00017144 0.00036193 28006 2024-05-07 21:19:23,094 INFO [main.py:798]
{rank 0/128} MD step = 22100 step time: 00:00:00.354719 Performance: 34.469 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-07 21:19:38,791 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 60.677 -28148 6650.3 -34798 -34798 0.00017144 0.00022858 0.00038097 28178 2024-05-07 21:20:16,319 INFO [main.py:798]
{rank 0/128} MD step = 22200 step time: 00:00:00.350253 Performance: 34.460 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-07 21:20:39,377 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 59.71 -28215 6544.3 -34759 -34759 0.00030478 0.00044764 0.00041907 28339 2024-05-07 21:21:18,255 INFO [main.py:798]
{rank 0/128} MD step = 22300 step time: 00:00:00.426957 Performance: 34.423 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 21:21:32,464 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 59.549 -28264 6526.6 -34791 -34791 0.00022858 0.00020954 0.00026668 28461 2024-05-07 21:22:11,285 INFO [main.py:798]
{rank 0/128} MD step = 22400 step time: 00:00:00.408855 Performance: 34.415 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 21:22:27,040 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 59.724 -28114 6545.8 -34659 -34659 0.00030478 0.00023811 0.00035716 28613 2024-05-07 21:23:00,587 INFO [main.py:798]
{rank 0/128} MD step = 22500 step time: 00:00:00.348242 Performance: 34.417 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 21:23:13,477 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 60.054 -28276 6582 -34858 -34858 9.5243e-05 0.00038097 0.00016191 28725 2024-05-07 21:23:47,327 INFO [main.py:798]
{rank 0/128} MD step = 22600 step time: 00:00:00.322537 Performance: 34.428 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 21:24:02,303 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 60.171 -28041 6594.8 -34636 -34636 0.00025716 0.00030478 0.00038097 28950 2024-05-07 21:24:38,945 INFO [main.py:798]
{rank 0/128} MD step = 22700 step time: 00:00:00.285230 Performance: 34.424 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 21:24:52,603 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 60.008 -28222 6577 -34799 -34799 0.00022858 0.00028573 0.00043812 29080 2024-05-07 21:25:28,374 INFO [main.py:798]
{rank 0/128} MD step = 22800 step time: 00:00:00.359290 Performance: 34.426 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 21:25:46,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 60.442 -28220 6624.6 -34844 -34844 0.00015239 0.00034288 0.00040002 29219 2024-05-07 21:26:22,532 INFO [main.py:798]
{rank 0/128} MD step = 22900 step time: 00:00:00.369456 Performance: 34.414 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-07 21:26:39,477 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 60.309 -28249 6610 -34859 -34859 0.00028573 0.00025716 0.00030478 29401 2024-05-07 21:27:16,316 INFO [main.py:798]
{rank 0/128} MD step = 23000 step time: 00:00:00.389937 Performance: 34.404 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-07 21:27:31,441 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 60.488 -27997 6629.6 -34626 -34626 0.00022858 0.00019763 0.00045717 29567 2024-05-07 21:28:10,705 INFO [main.py:798]
{rank 0/128} MD step = 23100 step time: 00:00:00.364078 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-07 21:28:37,981 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 59.433 -28235 6513.9 -34749 -34749 0.00026668 0.00026668 0.00026668 29700 2024-05-07 21:29:10,561 INFO [main.py:798]
{rank 0/128} MD step = 23200 step time: 00:00:00.389220 Performance: 34.363 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-07 21:29:24,961 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 59.983 -28144 6574.2 -34718 -34718 0.00022858 0.00034288 0.00030478 29851 2024-05-07 21:29:59,772 INFO [main.py:798]
{rank 0/128} MD step = 23300 step time: 00:00:00.366850 Performance: 34.366 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-07 21:30:11,184 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 60.882 -28071 6672.8 -34744 -34744 0.00023573 0.00030478 0.00032383 30021 2024-05-07 21:30:48,555 INFO [main.py:798]
{rank 0/128} MD step = 23400 step time: 00:00:00.343660 Performance: 34.370 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-07 21:31:01,289 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 60.041 -28242 6580.6 -34823 -34823 0.00030478 0.00024763 0.00040002 30146 2024-05-07 21:31:38,313 INFO [main.py:798]
{rank 0/128} MD step = 23500 step time: 00:00:00.405824 Performance: 34.372 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-07 21:31:50,819 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 59.807 -28154 6554.9 -34709 -34709 0.00019049 0.00018096 0.00028573 30280 2024-05-07 21:32:27,553 INFO [main.py:798]
{rank 0/128} MD step = 23600 step time: 00:00:00.407746 Performance: 34.375 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-07 21:32:39,232 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 60.012 -28171 6577.4 -34748 -34748 0.0002524 0.00030478 0.00038097 30443 2024-05-07 21:33:12,401 INFO [main.py:798]
{rank 0/128} MD step = 23700 step time: 00:00:00.286889 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-07 21:33:24,656 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 59.746 -28134 6548.3 -34682 -34682 0.00026668 0.00019049 0.00034288 30582 2024-05-07 21:34:01,671 INFO [main.py:798]
{rank 0/128} MD step = 23800 step time: 00:00:00.312939 Performance: 34.393 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-07 21:34:13,956 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 60.427 -27971 6622.8 -34593 -34593 0.00013334 0.00019049 0.00026668 30732 2024-05-07 21:34:49,342 INFO [main.py:798]
{rank 0/128} MD step = 23900 step time: 00:00:00.292533 Performance: 34.401 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-07 21:35:13,480 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 59.721 -28137 6545.5 -34683 -34683 0.00030478 0.00017144 0.00030478 30883 2024-05-07 21:35:53,474 INFO [main.py:798]
{rank 0/128} MD step = 24000 step time: 00:00:00.292377 Performance: 34.361 ns/day 0.698 hours/ns 1.988 steps/s 2024-05-07 21:36:07,336 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 59.83 -28113 6557.4 -34670 -34670 0.00022858 0.00028573 0.00038097 31049 2024-05-07 21:36:46,677 INFO [main.py:798]
{rank 0/128} MD step = 24100 step time: 00:00:00.329142 Performance: 34.353 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-07 21:37:18,577 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 60.383 -28219 6618.1 -34837 -34837 0.00025716 0.00015239 0.00030478 31172 2024-05-07 21:37:53,809 INFO [main.py:798]
{rank 0/128} MD step = 24200 step time: 00:00:00.357523 Performance: 34.305 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-07 21:38:06,397 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 60.379 -28104 6617.6 -34722 -34722 0.00028573 0.00026668 0.00038097 31334 2024-05-07 21:38:42,984 INFO [main.py:798]
{rank 0/128} MD step = 24300 step time: 00:00:00.335907 Performance: 34.309 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-07 21:39:11,256 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 60.355 -28145 6615 -34760 -34760 0.00011429 0.00023811 0.00038097 31457 2024-05-07 21:39:48,988 INFO [main.py:798]
{rank 0/128} MD step = 24400 step time: 00:00:00.418974 Performance: 34.265 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-07 21:40:03,219 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 59.627 -28309 6535.2 -34844 -34844 0.00020954 0.00026668 0.00017144 31590 2024-05-07 21:40:40,116 INFO [main.py:798]
{rank 0/128} MD step = 24500 step time: 00:00:00.377055 Performance: 34.263 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-07 21:40:54,086 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 59.361 -28367 6506.1 -34873 -34873 0.00028097 0.00020954 0.00034288 31766 2024-05-07 21:41:29,712 INFO [main.py:798]
{rank 0/128} MD step = 24600 step time: 00:00:00.358188 Performance: 34.266 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-07 21:41:57,158 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 60.107 -28263 6587.8 -34850 -34850 0.00019049 0.00019049 0.00030478 31904 2024-05-07 21:42:32,117 INFO [main.py:798]
{rank 0/128} MD step = 24700 step time: 00:00:00.337868 Performance: 34.233 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-07 21:42:45,501 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 60.273 -28266 6606 -34872 -34872 0.00030478 0.00040002 0.0004286 32046 2024-05-07 21:43:22,639 INFO [main.py:798]
{rank 0/128} MD step = 24800 step time: 00:00:00.296101 Performance: 34.232 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-07 21:43:39,271 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 60.12 -28232 6589.2 -34821 -34821 0.00030954 0.00030478 0.00046669 32182 2024-05-07 21:44:17,008 INFO [main.py:798]
{rank 0/128} MD step = 24900 step time: 00:00:00.298306 Performance: 34.222 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-07 21:44:32,134 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 59.118 -28403 6479.4 -34883 -34883 0.00015239 0.00030478 0.00022858 32335 2024-05-07 21:45:09,283 INFO [main.py:798]
{rank 0/128} MD step = 25000 step time: 00:00:00.313337 Performance: 34.217 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-07 21:45:23,442 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 61.018 -28283 6687.6 -34971 -34971 0.00026668 0.00027621 0.00047622 32437 2024-05-07 21:46:00,966 INFO [main.py:798]
{rank 0/128} MD step = 25100 step time: 00:00:00.348197 Performance: 34.214 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-07 21:46:13,560 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 59.93 -28242 6568.4 -34810 -34810 0.0003524 0.00026668 0.00022858 32613 2024-05-07 21:46:51,642 INFO [main.py:798]
{rank 0/128} MD step = 25200 step time: 00:00:00.375284 Performance: 34.213 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-07 21:47:04,966 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 59.255 -28362 6494.4 -34856 -34856 0.00019525 0.00019049 0.00052384 32748 2024-05-07 21:47:43,379 INFO [main.py:798]
{rank 0/128} MD step = 25300 step time: 00:00:00.395162 Performance: 34.210 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-07 21:48:02,360 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 59.539 -28072 6525.5 -34598 -34598 0.00026668 0.00022858 0.00034288 32921 2024-05-07 21:48:41,015 INFO [main.py:798]
{rank 0/128} MD step = 25400 step time: 00:00:00.322125 Performance: 34.191 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-07 21:48:57,851 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 60.468 -28199 6627.3 -34826 -34826 0.00024763 0.00030478 0.0003905 33053 2024-05-07 21:49:37,160 INFO [main.py:798]
{rank 0/128} MD step = 25500 step time: 00:00:00.331081 Performance: 34.176 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-07 21:49:53,582 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 59.645 -28074 6537.1 -34611 -34611 0.00019049 0.00028573 0.00020954 33184 2024-05-07 21:50:27,578 INFO [main.py:798]
{rank 0/128} MD step = 25600 step time: 00:00:00.319928 Performance: 34.177 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-07 21:50:43,121 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 60.658 -28106 6648.1 -34755 -34755 0.00030478 0.00020954 0.00023811 33358 2024-05-07 21:51:20,433 INFO [main.py:798]
{rank 0/128} MD step = 25700 step time: 00:00:00.324149 Performance: 34.171 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-07 21:51:35,640 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 59.35 -28225 6504.9 -34730 -34730 0.00026668 0.00013334 0.00042383 33484 2024-05-07 21:52:14,154 INFO [main.py:798]
{rank 0/128} MD step = 25800 step time: 00:00:00.351586 Performance: 34.162 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-07 21:52:29,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 60.694 -28001 6652.1 -34653 -34653 0.00026668 0.00022858 0.00040955 33652 2024-05-07 21:53:06,435 INFO [main.py:798]
{rank 0/128} MD step = 25900 step time: 00:00:00.360453 Performance: 34.158 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-07 21:53:23,837 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 59.589 -28117 6531 -34648 -34648 0.00028573 0.00032383 0.00032383 33801 2024-05-07 21:54:03,337 INFO [main.py:798]
{rank 0/128} MD step = 26000 step time: 00:00:00.306557 Performance: 34.142 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-07 21:54:15,394 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 59.329 -28174 6502.5 -34677 -34677 0.00025716 0.00022858 0.00049527 33941 2024-05-07 21:54:50,768 INFO [main.py:798]
{rank 0/128} MD step = 26100 step time: 00:00:00.370769 Performance: 34.150 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-07 21:55:03,961 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 59.932 -28203 6568.6 -34771 -34771 0.00019049 0.00021906 0.00030478 34077 2024-05-07 21:55:43,321 INFO [main.py:798]
{rank 0/128} MD step = 26200 step time: 00:00:00.443565 Performance: 34.145 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-07 21:55:56,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 5240 59.669 -28148 6539.8 -34688 -34688 0.00017144 3.8097e-05 0.00034288 34220 2024-05-07 21:56:36,501 INFO [main.py:798]
{rank 0/128} MD step = 26300 step time: 00:00:00.366545 Performance: 34.138 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-07 21:57:08,899 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 59.483 -28341 6519.4 -34861 -34861 0.00014287 6.667e-05 0.00057146 34355 2024-05-07 21:57:44,179 INFO [main.py:798]
{rank 0/128} MD step = 26400 step time: 00:00:00.426509 Performance: 34.095 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-07 21:58:07,420 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 59.609 -28210 6533.2 -34744 -34744 0.00022858 0.00019049 0.00045717 34542 2024-05-07 21:58:42,890 INFO [main.py:798]
{rank 0/128} MD step = 26500 step time: 00:00:00.340371 Performance: 34.074 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-07 21:59:02,462 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 59.589 -28101 6531 -34632 -34632 0.00023811 0.0002524 0.00034288 34684 2024-05-07 21:59:39,033 INFO [main.py:798]
{rank 0/128} MD step = 26600 step time: 00:00:00.363023 Performance: 34.061 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-07 22:00:15,369 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 60.004 -28179 6576.5 -34755 -34755 0.00027621 0.00041669 0.00025716 34834 2024-05-07 22:00:51,136 INFO [main.py:798]
{rank 0/128} MD step = 26700 step time: 00:00:00.319999 Performance: 34.007 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-07 22:01:08,042 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 59.472 -28413 6518.2 -34931 -34931 0.00025716 0.00022858 0.0004286 34961 2024-05-07 22:01:44,773 INFO [main.py:798]
{rank 0/128} MD step = 26800 step time: 00:00:00.311466 Performance: 34.000 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-07 22:02:11,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 59.829 -28359 6557.3 -34916 -34916 0.00019049 0.00024763 0.00053336 35147 2024-05-07 22:02:49,854 INFO [main.py:798]
{rank 0/128} MD step = 26900 step time: 00:00:00.415956 Performance: 33.964 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-07 22:03:13,552 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 60.315 -28730 6610.6 -35341 -35341 0.00022858 0.00032383 0.00023811 35242 2024-05-07 22:03:50,239 INFO [main.py:798]
{rank 0/128} MD step = 27000 step time: 00:00:00.338613 Performance: 33.941 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-07 22:04:06,216 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 59.473 -28560 6518.3 -35079 -35079 0.00028573 0.00022858 0.0003524 35389 2024-05-07 22:04:41,617 INFO [main.py:798]
{rank 0/128} MD step = 27100 step time: 00:00:00.367535 Performance: 33.940 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-07 22:04:55,380 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 59.981 -28471 6574 -35045 -35045 0.00020954 0.00018096 0.00026668 35545 2024-05-07 22:05:30,541 INFO [main.py:798]
{rank 0/128} MD step = 27200 step time: 00:00:00.380656 Performance: 33.945 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-07 22:05:48,260 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 60.205 -28469 6598.5 -35068 -35068 0.00024763 0.00024763 0.00041907 35675 2024-05-07 22:06:21,558 INFO [main.py:798]
{rank 0/128} MD step = 27300 step time: 00:00:00.319322 Performance: 33.944 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-07 22:06:36,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 5460 59.986 -28467 6574.5 -35041 -35041 0.00026668 0.00022858 0.00034288 35862 2024-05-07 22:07:14,198 INFO [main.py:798]
{rank 0/128} MD step = 27400 step time: 00:00:00.300115 Performance: 33.940 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-07 22:07:29,828 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 60.141 -28530 6591.5 -35121 -35121 9.5243e-05 0.00030478 0.00038097 36000 2024-05-07 22:08:07,212 INFO [main.py:798]
{rank 0/128} MD step = 27500 step time: 00:00:00.309439 Performance: 33.935 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-07 22:08:22,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 59.707 -28370 6543.9 -34914 -34914 0.0003143 0.00032383 0.00022858 36155 2024-05-07 22:09:00,131 INFO [main.py:798]
{rank 0/128} MD step = 27600 step time: 00:00:00.346029 Performance: 33.930 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-07 22:09:27,772 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 60.092 -28610 6586.1 -35196 -35196 0.00020954 0.00022858 0.00044764 36279 2024-05-07 22:10:06,270 INFO [main.py:798]
{rank 0/128} MD step = 27700 step time: 00:00:00.405875 Performance: 33.894 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-07 22:10:42,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 59.46 -28556 6516.9 -35073 -35073 0.00024763 0.00026668 0.00049527 36448 2024-05-07 22:11:21,311 INFO [main.py:798]
{rank 0/128} MD step = 27800 step time: 00:00:00.316025 Performance: 33.836 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-07 22:11:52,521 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 59.995 -28434 6575.6 -35010 -35010 0.00030478 0.00015239 0.00020954 36595 2024-05-07 22:12:30,270 INFO [main.py:798]
{rank 0/128} MD step = 27900 step time: 00:00:00.348757 Performance: 33.794 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-07 22:12:56,639 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 59.968 -28654 6572.6 -35226 -35226 0.00019049 0.00018096 0.00051431 36725 2024-05-07 22:13:36,336 INFO [main.py:798]
{rank 0/128} MD step = 28000 step time: 00:00:00.397450 Performance: 33.759 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-07 22:13:56,752 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 58.618 -28688 6424.6 -35112 -35112 0.00012382 0.00021906 0.00030478 36907 2024-05-07 22:14:36,578 INFO [main.py:798]
{rank 0/128} MD step = 28100 step time: 00:00:00.310256 Performance: 33.737 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-07 22:14:57,798 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 60.077 -28703 6584.5 -35288 -35288 0.00016191 0.00020954 0.00028573 37034 2024-05-07 22:15:34,842 INFO [main.py:798]
{rank 0/128} MD step = 28200 step time: 00:00:00.281508 Performance: 33.721 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-07 22:16:08,206 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 59.776 -28596 6551.5 -35148 -35148 0.00013334 0.00024763 0.00051431 37173 2024-05-07 22:16:46,755 INFO [main.py:798]
{rank 0/128} MD step = 28300 step time: 00:00:00.302663 Performance: 33.673 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-07 22:17:15,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 59.842 -28682 6558.8 -35241 -35241 0.00028573 0.00018096 0.00032383 37341 2024-05-07 22:17:56,504 INFO [main.py:798]
{rank 0/128} MD step = 28400 step time: 00:00:00.362635 Performance: 33.630 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-07 22:18:15,130 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 60.436 -28594 6623.9 -35217 -35217 9.5243e-05 0.00015239 0.00029049 37496 2024-05-07 22:18:53,118 INFO [main.py:798]
{rank 0/128} MD step = 28500 step time: 00:00:00.339639 Performance: 33.618 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-07 22:19:25,209 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 59.792 -28721 6553.2 -35275 -35275 0.00030478 0.00022858 0.00048574 37629 2024-05-07 22:20:00,318 INFO [main.py:798]
{rank 0/128} MD step = 28600 step time: 00:00:00.342173 Performance: 33.582 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-07 22:20:26,297 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 59.162 -28665 6484.2 -35149 -35149 0.00034288 0.00021906 0.00051431 37777 2024-05-07 22:21:04,407 INFO [main.py:798]
{rank 0/128} MD step = 28700 step time: 00:00:00.268840 Performance: 33.554 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-07 22:21:43,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 5740 59.472 -28609 6518.2 -35127 -35127 0.00027621 0.00019049 0.00016191 37956 2024-05-07 22:22:15,190 INFO [main.py:798]
{rank 0/128} MD step = 28800 step time: 00:00:00.299710 Performance: 33.510 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-07 22:22:56,233 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 58.971 -28790 6463.2 -35253 -35253 0.00011429 0.00036193 0.00045717 38074 2024-05-07 22:23:30,161 INFO [main.py:798]
{rank 0/128} MD step = 28900 step time: 00:00:00.429178 Performance: 33.458 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-07 22:24:20,009 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 60.034 -28629 6579.8 -35209 -35209 0.00027621 0.00021906 0.00041907 38213 2024-05-07 22:24:54,297 INFO [main.py:798]
{rank 0/128} MD step = 29000 step time: 00:00:00.400845 Performance: 33.385 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-07 22:25:23,716 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 60.75 -28450 6658.3 -35108 -35108 0.00034288 0.00026668 0.00030954 38366 2024-05-07 22:25:59,121 INFO [main.py:798]
{rank 0/128} MD step = 29100 step time: 00:00:00.423807 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-07 22:26:27,322 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 60.473 -28473 6627.9 -35101 -35101 0.00022858 0.0003524 0.00026668 38503 2024-05-07 22:26:59,446 INFO [main.py:798]
{rank 0/128} MD step = 29200 step time: 00:00:00.343149 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-07 22:27:23,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 60.024 -28487 6578.7 -35066 -35066 0.00019049 0.00026668 0.00038097 38662 2024-05-07 22:27:58,843 INFO [main.py:798]
{rank 0/128} MD step = 29300 step time: 00:00:00.359905 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 22:28:20,108 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 60.296 -28504 6608.6 -35113 -35113 0.00023811 9.5243e-05 0.00043812 38815 2024-05-07 22:28:54,255 INFO [main.py:798]
{rank 0/128} MD step = 29400 step time: 00:00:00.382090 Performance: 33.313 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-07 22:29:16,811 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 58.822 -28634 6447 -35081 -35081 0.00027144 0.00017144 0.00051431 38970 2024-05-07 22:29:52,389 INFO [main.py:798]
{rank 0/128} MD step = 29500 step time: 00:00:00.375924 Performance: 33.299 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-07 22:30:18,466 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 60.876 -28329 6672.1 -35002 -35002 0.00028573 0.00026668 0.00024763 39118 2024-05-07 22:30:55,497 INFO [main.py:798]
{rank 0/128} MD step = 29600 step time: 00:00:00.364340 Performance: 33.275 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-07 22:31:15,046 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 59.371 -28558 6507.1 -35065 -35065 0.00026668 0.00038097 0.00034288 39267 2024-05-07 22:31:53,150 INFO [main.py:798]
{rank 0/128} MD step = 29700 step time: 00:00:00.374203 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-07 22:32:17,010 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 59.302 -28675 6499.6 -35175 -35175 0.00015239 0.00019049 0.00050003 39398 2024-05-07 22:32:53,539 INFO [main.py:798]
{rank 0/128} MD step = 29800 step time: 00:00:00.350133 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-07 22:33:31,137 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 60.581 -28473 6639.7 -35113 -35113 0.00036193 0.00025716 0.00040002 39569 2024-05-07 22:34:07,257 INFO [main.py:798]
{rank 0/128} MD step = 29900 step time: 00:00:00.500580 Performance: 33.198 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-07 22:34:33,568 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 59.487 -28637 6519.8 -35157 -35157 0.00015239 0.00032383 0.00030478 39737 2024-05-07 22:35:12,352 INFO [main.py:798]
{rank 0/128} MD step = 30000 step time: 00:00:00.378707 Performance: 33.171 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-07 22:35:37,586 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 60.333 -28516 6612.6 -35129 -35129 0.00014763 0.0002143 0.00041907 39860 2024-05-07 22:36:10,315 INFO [main.py:798]
{rank 0/128} MD step = 30100 step time: 00:00:00.314378 Performance: 33.158 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-07 22:37:00,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 6020 60.185 -28550 6596.4 -35147 -35147 0.00013334 0.00029525 0.00037621 40037 2024-05-07 22:37:37,025 INFO [main.py:798]
{rank 0/128} MD step = 30200 step time: 00:00:00.302060 Performance: 33.085 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-07 22:38:00,448 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 60.132 -28502 6590.5 -35093 -35093 0.00019049 0.00026668 0.00040002 40184 2024-05-07 22:38:36,962 INFO [main.py:798]
{rank 0/128} MD step = 30300 step time: 00:00:00.336464 Performance: 33.069 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-07 22:39:11,210 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 59.639 -28546 6536.5 -35083 -35083 0.00022858 0.00015239 0.00034288 40313 2024-05-07 22:39:46,707 INFO [main.py:798]
{rank 0/128} MD step = 30400 step time: 00:00:00.405228 Performance: 33.033 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-07 22:40:07,255 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 59.649 -28499 6537.6 -35037 -35037 0.00037145 0.00032383 0.00051431 40483 2024-05-07 22:40:40,991 INFO [main.py:798]
{rank 0/128} MD step = 30500 step time: 00:00:00.342680 Performance: 33.029 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 22:40:56,831 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 60.576 -28345 6639.2 -34985 -34985 0.00020954 0.00023811 0.00049527 40648 2024-05-07 22:41:33,212 INFO [main.py:798]
{rank 0/128} MD step = 30600 step time: 00:00:00.391904 Performance: 33.029 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-07 22:42:01,139 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 59.482 -28558 6519.3 -35078 -35078 0.00022858 0.00026668 0.0002524 40791 2024-05-07 22:42:34,566 INFO [main.py:798]
{rank 0/128} MD step = 30700 step time: 00:00:00.296402 Performance: 33.010 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 22:42:58,196 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 60.928 -28347 6677.7 -35025 -35025 0.00019049 0.00023811 0.0003524 40958 2024-05-07 22:43:32,597 INFO [main.py:798]
{rank 0/128} MD step = 30800 step time: 00:00:00.333507 Performance: 32.999 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-07 22:43:56,356 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 60.097 -28406 6586.7 -34993 -34993 0.00026668 0.00022858 0.00030478 41131 2024-05-07 22:44:31,428 INFO [main.py:798]
{rank 0/128} MD step = 30900 step time: 00:00:00.365252 Performance: 32.986 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-07 22:44:58,922 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 59.689 -28545 6541.9 -35087 -35087 0.00027621 0.00022858 0.0004286 41247 2024-05-07 22:45:31,290 INFO [main.py:798]
{rank 0/128} MD step = 31000 step time: 00:00:00.347031 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-07 22:45:56,514 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 60.309 -28559 6610 -35169 -35169 0.0003143 0.00030478 0.00017144 41412 2024-05-07 22:46:34,400 INFO [main.py:798]
{rank 0/128} MD step = 31100 step time: 00:00:00.352770 Performance: 32.949 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-07 22:47:02,007 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 60.396 -28480 6619.5 -35099 -35099 0.00030478 0.00026668 0.00026668 41550 2024-05-07 22:47:39,495 INFO [main.py:798]
{rank 0/128} MD step = 31200 step time: 00:00:00.315988 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-07 22:48:02,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 59.949 -28541 6570.5 -35111 -35111 0.00019049 0.00015239 0.00038097 41722 2024-05-07 22:48:38,027 INFO [main.py:798]
{rank 0/128} MD step = 31300 step time: 00:00:00.279552 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-07 22:49:02,641 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 60.366 -28399 6616.2 -35015 -35015 0.00010477 0.00024763 0.00043812 41893 2024-05-07 22:49:41,772 INFO [main.py:798]
{rank 0/128} MD step = 31400 step time: 00:00:00.297571 Performance: 32.889 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-07 22:50:02,108 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 60.373 -28330 6616.9 -34947 -34947 0.00023335 0.00023811 0.00043812 42059 2024-05-07 22:50:39,732 INFO [main.py:798]
{rank 0/128} MD step = 31500 step time: 00:00:00.261776 Performance: 32.878 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-07 22:51:01,502 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 59.519 -28476 6523.3 -34999 -34999 0.00011429 0.00022858 0.00052384 42200 2024-05-07 22:51:38,330 INFO [main.py:798]
{rank 0/128} MD step = 31600 step time: 00:00:00.276395 Performance: 32.866 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-07 22:52:35,547 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 60.014 -28408 6577.7 -34985 -34985 0.00019049 0.00017144 0.00032383 42337 2024-05-07 22:53:12,933 INFO [main.py:798]
{rank 0/128} MD step = 31700 step time: 00:00:00.403142 Performance: 32.783 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-07 22:53:41,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 59.839 -28494 6558.4 -35052 -35052 0.00021906 0.00025716 0.00025716 42471 2024-05-07 22:54:15,885 INFO [main.py:798]
{rank 0/128} MD step = 31800 step time: 00:00:00.332706 Performance: 32.763 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-07 22:54:36,956 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 60.116 -28317 6588.8 -34906 -34906 0.00015239 0.00025716 0.00036193 42646 2024-05-07 22:55:17,221 INFO [main.py:798]
{rank 0/128} MD step = 31900 step time: 00:00:00.297579 Performance: 32.747 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 22:55:38,919 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 59.929 -28287 6568.3 -34855 -34855 0.00022858 0.00021906 0.00050003 42814 2024-05-07 22:56:20,231 INFO [main.py:798]
{rank 0/128} MD step = 32000 step time: 00:00:00.305927 Performance: 32.727 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 22:56:42,502 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 60.515 -28383 6632.6 -35015 -35015 0.00023811 0.00022858 0.00037145 42971 2024-05-07 22:57:21,705 INFO [main.py:798]
{rank 0/128} MD step = 32100 step time: 00:00:00.427332 Performance: 32.710 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 22:57:45,800 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 60.169 -28480 6594.6 -35075 -35075 0.00020954 0.00034288 0.00032383 43099 2024-05-07 22:58:24,556 INFO [main.py:798]
{rank 0/128} MD step = 32200 step time: 00:00:00.408147 Performance: 32.691 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:58:37,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 60.382 -28294 6617.9 -34912 -34912 0.00015239 0.00020954 0.0003524 43265 2024-05-07 22:59:14,156 INFO [main.py:798]
{rank 0/128} MD step = 32300 step time: 00:00:00.432905 Performance: 32.697 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:59:31,171 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 60.539 -28448 6635.1 -35084 -35084 0.00026668 0.00015239 0.0003143 43382 2024-05-07 23:00:06,118 INFO [main.py:798]
{rank 0/128} MD step = 32400 step time: 00:00:00.423057 Performance: 32.699 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 23:00:24,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 6480 59.548 -28461 6526.5 -34988 -34988 0.00036193 0.00034288 0.00025716 43552 2024-05-07 23:00:57,317 INFO [main.py:798]
{rank 0/128} MD step = 32500 step time: 00:00:00.383548 Performance: 32.702 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 23:01:12,858 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 59.711 -28462 6544.4 -35007 -35007 0.00026668 9.5243e-05 0.00049527 43726 2024-05-07 23:01:48,096 INFO [main.py:798]
{rank 0/128} MD step = 32600 step time: 00:00:00.405188 Performance: 32.706 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 23:02:00,570 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 59.714 -28517 6544.7 -35062 -35062 0.00030478 0.00015239 0.00034288 43842 2024-05-07 23:02:35,730 INFO [main.py:798]
{rank 0/128} MD step = 32700 step time: 00:00:00.395245 Performance: 32.716 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 23:02:51,733 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 59.921 -28396 6567.5 -34963 -34963 0.00013334 0.00013334 0.00048574 44007 2024-05-07 23:03:25,721 INFO [main.py:798]
{rank 0/128} MD step = 32800 step time: 00:00:00.339699 Performance: 32.721 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 23:03:39,411 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 59.13 -28565 6480.7 -35046 -35046 0.00027621 0.00019049 0.00036193 44135 2024-05-07 23:04:16,367 INFO [main.py:798]
{rank 0/128} MD step = 32900 step time: 00:00:00.328954 Performance: 32.725 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 23:04:29,234 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 60.156 -28389 6593.2 -34983 -34983 0.0003524 0.00020954 0.00038097 44292 2024-05-07 23:05:06,812 INFO [main.py:798]
{rank 0/128} MD step = 33000 step time: 00:00:00.357157 Performance: 32.730 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 23:05:19,908 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 60.274 -28344 6606.1 -34950 -34950 0.00028573 0.00022858 0.00024763 44478 2024-05-07 23:05:55,307 INFO [main.py:798]
{rank 0/128} MD step = 33100 step time: 00:00:00.385694 Performance: 32.738 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:06:11,239 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 59.512 -28529 6522.6 -35052 -35052 0.00025716 0.00023811 0.00022858 44602 2024-05-07 23:06:43,666 INFO [main.py:798]
{rank 0/128} MD step = 33200 step time: 00:00:00.290626 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:06:57,065 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 60.071 -28371 6583.9 -34955 -34955 0.00024763 0.00019049 0.00044764 44783 2024-05-07 23:07:35,821 INFO [main.py:798]
{rank 0/128} MD step = 33300 step time: 00:00:00.360727 Performance: 32.747 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:07:49,034 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 60.422 -28550 6622.3 -35173 -35173 0.00028573 0.00020954 0.00045717 44913 2024-05-07 23:08:25,974 INFO [main.py:798]
{rank 0/128} MD step = 33400 step time: 00:00:00.428457 Performance: 32.752 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:08:41,351 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 59.834 -28675 6557.9 -35233 -35233 0.00022858 0.00019049 0.00024763 45041 2024-05-07 23:09:14,348 INFO [main.py:798]
{rank 0/128} MD step = 33500 step time: 00:00:00.307530 Performance: 32.760 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-07 23:09:30,703 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 60.877 -28480 6672.2 -35152 -35152 0.00022858 0.00022858 0.00022858 45205 2024-05-07 23:10:07,335 INFO [main.py:798]
{rank 0/128} MD step = 33600 step time: 00:00:00.270634 Performance: 32.760 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-07 23:10:39,262 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 60.228 -28550 6601 -35151 -35151 0.00027621 0.00028573 0.00045717 45376 2024-05-07 23:11:14,867 INFO [main.py:798]
{rank 0/128} MD step = 33700 step time: 00:00:00.279795 Performance: 32.732 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 23:11:32,338 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 60.83 -28493 6667.1 -35160 -35160 0.00030478 0.00026668 0.00026668 45544 2024-05-07 23:12:09,949 INFO [main.py:798]
{rank 0/128} MD step = 33800 step time: 00:00:00.351088 Performance: 32.728 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 23:12:21,523 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 59.92 -28528 6567.3 -35095 -35095 0.00017144 0.00029764 0.00044288 45715 2024-05-07 23:12:56,180 INFO [main.py:798]
{rank 0/128} MD step = 33900 step time: 00:00:00.427079 Performance: 32.740 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:13:10,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 6780 59.895 -28500 6564.5 -35065 -35065 0.00022858 0.00015239 0.00029049 45872 2024-05-07 23:13:40,339 INFO [main.py:798]
{rank 0/128} MD step = 34000 step time: 00:00:00.273151 Performance: 32.756 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-07 23:14:28,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 59.768 -28570 6550.6 -35121 -35121 0.00012382 0 0.00034288 46014 2024-05-07 23:15:01,760 INFO [main.py:798]
{rank 0/128} MD step = 34100 step time: 00:00:00.325263 Performance: 32.704 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 23:15:13,198 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 60.814 -28504 6665.3 -35170 -35170 0.00019049 0.00013334 0.00034288 46157 2024-05-07 23:15:47,914 INFO [main.py:798]
{rank 0/128} MD step = 34200 step time: 00:00:00.419673 Performance: 32.716 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 23:16:16,729 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 59.189 -28779 6487.2 -35266 -35266 0.00026668 0.00017144 0.00045717 46312 2024-05-07 23:16:52,268 INFO [main.py:798]
{rank 0/128} MD step = 34300 step time: 00:00:00.391920 Performance: 32.695 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 23:17:10,388 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 59.908 -28748 6565.9 -35314 -35314 0.00029525 0.00016191 0.00026668 46471 2024-05-07 23:17:41,213 INFO [main.py:798]
{rank 0/128} MD step = 34400 step time: 00:00:00.404386 Performance: 32.702 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 23:18:00,882 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 60.353 -28898 6614.7 -35513 -35513 0.00022858 0.00019049 0.00022858 46607 2024-05-07 23:18:36,613 INFO [main.py:798]
{rank 0/128} MD step = 34500 step time: 00:00:00.361810 Performance: 32.698 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 23:18:49,962 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 59.799 -29012 6554 -35566 -35566 0.00022858 0.00017144 0.00049527 46784 2024-05-07 23:19:25,872 INFO [main.py:798]
{rank 0/128} MD step = 34600 step time: 00:00:00.329431 Performance: 32.704 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 23:19:38,655 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 60.07 -29159 6583.7 -35743 -35743 0.00020001 3.8097e-05 0.00037145 46912 2024-05-07 23:20:14,024 INFO [main.py:798]
{rank 0/128} MD step = 34700 step time: 00:00:00.415410 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 23:20:26,219 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 59.836 -28949 6558.1 -35507 -35507 0.00026668 0.00022858 0.00032383 47076 2024-05-07 23:21:01,757 INFO [main.py:798]
{rank 0/128} MD step = 34800 step time: 00:00:00.432462 Performance: 32.721 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 23:21:12,379 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 60.593 -28990 6641.1 -35631 -35631 0.00022858 7.6195e-05 0.00040002 47226 2024-05-07 23:21:48,470 INFO [main.py:798]
{rank 0/128} MD step = 34900 step time: 00:00:00.317681 Performance: 32.732 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 23:22:02,018 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 59.081 -29150 6475.3 -35625 -35625 0.00040002 0.00032383 0.00025716 47401 2024-05-07 23:22:37,804 INFO [main.py:798]
{rank 0/128} MD step = 35000 step time: 00:00:00.332422 Performance: 32.738 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:22:50,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 59.625 -28990 6535 -35525 -35525 0.00024763 0.00019049 0.00038097 47551 2024-05-07 23:23:26,214 INFO [main.py:798]
{rank 0/128} MD step = 35100 step time: 00:00:00.346624 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:23:43,972 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 59.595 -29068 6531.7 -35599 -35599 0.00025716 0.00026668 0.00045241 47722 2024-05-07 23:24:18,837 INFO [main.py:798]
{rank 0/128} MD step = 35200 step time: 00:00:00.356971 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:24:34,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 60.769 -29009 6660.3 -35669 -35669 0.00028573 0.00027621 0.00053336 47845 2024-05-07 23:25:11,471 INFO [main.py:798]
{rank 0/128} MD step = 35300 step time: 00:00:00.273105 Performance: 32.747 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:25:28,093 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 60.177 -28923 6595.4 -35518 -35518 0.00024763 0.00033335 0.00040002 48028 2024-05-07 23:26:06,091 INFO [main.py:798]
{rank 0/128} MD step = 35400 step time: 00:00:00.299404 Performance: 32.743 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:26:20,745 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 59.123 -29207 6479.9 -35686 -35686 0.00028811 0.00026668 0.00026668 48139 2024-05-07 23:26:59,428 INFO [main.py:798]
{rank 0/128} MD step = 35500 step time: 00:00:00.309502 Performance: 32.742 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:27:11,514 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 60.748 -28857 6658 -35515 -35515 0.00028573 0.00026668 0.00045717 48329 2024-05-07 23:27:52,388 INFO [main.py:798]
{rank 0/128} MD step = 35600 step time: 00:00:00.296594 Performance: 32.742 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:28:07,168 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 60.483 -28826 6629.1 -35455 -35455 0.00015239 9.5243e-05 0.00040002 48505 2024-05-07 23:28:44,466 INFO [main.py:798]
{rank 0/128} MD step = 35700 step time: 00:00:00.308182 Performance: 32.743 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:28:59,027 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 59.845 -28972 6559.1 -35532 -35532 0.00026192 0.00017144 0.00038097 48641 2024-05-07 23:29:36,043 INFO [main.py:798]
{rank 0/128} MD step = 35800 step time: 00:00:00.329886 Performance: 32.745 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 23:30:03,149 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 59.339 -29017 6503.7 -35521 -35521 0.00034288 0.00032383 0.0003905 48793 2024-05-07 23:30:44,021 INFO [main.py:798]
{rank 0/128} MD step = 35900 step time: 00:00:00.425899 Performance: 32.719 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 23:30:55,601 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 60.762 -28969 6659.6 -35629 -35629 7.6195e-05 0.00038097 0.00045717 48928 2024-05-07 23:31:35,312 INFO [main.py:798]
{rank 0/128} MD step = 36000 step time: 00:00:00.430397 Performance: 32.722 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 23:32:29,673 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 60.261 -28922 6604.7 -35527 -35527 0.00026668 0.00015239 0.00040002 49086 2024-05-07 23:33:02,198 INFO [main.py:798]
{rank 0/128} MD step = 36100 step time: 00:00:00.438567 Performance: 32.663 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:33:15,164 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 60.682 -29058 6650.8 -35709 -35709 0.00020954 0.00024763 0.00049527 49239 2024-05-07 23:34:01,537 INFO [main.py:798]
{rank 0/128} MD step = 36200 step time: 00:00:00.381860 Performance: 32.652 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:34:14,900 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 60.375 -28876 6617.2 -35493 -35493 0.00034288 0.00022858 0.00024763 49433 2024-05-07 23:34:51,633 INFO [main.py:798]
{rank 0/128} MD step = 36300 step time: 00:00:00.363349 Performance: 32.657 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:35:10,775 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 59.843 -29045 6558.8 -35604 -35604 0.00020954 0.00022858 0.00015239 49529 2024-05-07 23:35:46,484 INFO [main.py:798]
{rank 0/128} MD step = 36400 step time: 00:00:00.376117 Performance: 32.654 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:36:03,916 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 60.435 -29071 6623.7 -35695 -35695 0.00026192 -7.6195e-05 0.00030478 49668 2024-05-07 23:36:37,200 INFO [main.py:798]
{rank 0/128} MD step = 36500 step time: 00:00:00.324704 Performance: 32.658 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:36:53,873 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 60.423 -28986 6622.4 -35608 -35608 0.00024763 0.00036193 0.00019049 49851 2024-05-07 23:37:27,956 INFO [main.py:798]
{rank 0/128} MD step = 36600 step time: 00:00:00.325138 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:37:43,786 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 59.555 -29043 6527.3 -35570 -35570 0.00018096 0.00022382 0.00032383 50012 2024-05-07 23:38:17,374 INFO [main.py:798]
{rank 0/128} MD step = 36700 step time: 00:00:00.319638 Performance: 32.667 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:38:48,584 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 59.448 -29148 6515.6 -35663 -35663 0.00033335 0.00026668 0.00047622 50199 2024-05-07 23:39:23,618 INFO [main.py:798]
{rank 0/128} MD step = 36800 step time: 00:00:00.420738 Performance: 32.645 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:39:35,551 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 60.555 -29144 6636.9 -35781 -35781 0.00022858 0.00011429 0.00030478 50308 2024-05-07 23:40:10,647 INFO [main.py:798]
{rank 0/128} MD step = 36900 step time: 00:00:00.359134 Performance: 32.655 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:40:31,471 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 60.305 -29048 6609.5 -35658 -35658 0.0003143 0.00015715 0.00041907 50503 2024-05-07 23:41:08,524 INFO [main.py:798]
{rank 0/128} MD step = 37000 step time: 00:00:00.326912 Performance: 32.646 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:41:25,726 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 60.465 -29050 6627 -35677 -35677 0.00028573 9.5243e-05 0.00032383 50626 2024-05-07 23:41:59,317 INFO [main.py:798]
{rank 0/128} MD step = 37100 step time: 00:00:00.264178 Performance: 32.650 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:42:15,819 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 59.329 -29131 6502.6 -35634 -35634 0.00019049 0.00012382 0.00023811 50776 2024-05-07 23:42:54,546 INFO [main.py:798]
{rank 0/128} MD step = 37200 step time: 00:00:00.316790 Performance: 32.646 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:43:10,950 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 59.956 -29175 6571.3 -35746 -35746 0.00015239 0.00011429 0.00022858 50929 2024-05-07 23:43:45,294 INFO [main.py:798]
{rank 0/128} MD step = 37300 step time: 00:00:00.382587 Performance: 32.650 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:44:00,242 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 59.533 -29089 6524.9 -35614 -35614 0.00032383 0.00012382 0.00045717 51090 2024-05-07 23:44:33,943 INFO [main.py:798]
{rank 0/128} MD step = 37400 step time: 00:00:00.344471 Performance: 32.657 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:44:47,076 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 60.849 -28883 6669.1 -35552 -35552 0.00024763 0.00016191 0.00034288 51262 2024-05-07 23:45:24,426 INFO [main.py:798]
{rank 0/128} MD step = 37500 step time: 00:00:00.285977 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:45:40,468 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 59.014 -29044 6468 -35512 -35512 0.00033335 0.00022858 0.00028573 51391 2024-05-07 23:46:17,139 INFO [main.py:798]
{rank 0/128} MD step = 37600 step time: 00:00:00.270445 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:46:30,779 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 59.539 -29056 6525.5 -35582 -35582 0.00038097 0.00014287 0.00038097 51544 2024-05-07 23:47:09,973 INFO [main.py:798]
{rank 0/128} MD step = 37700 step time: 00:00:00.283598 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:47:23,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 59.972 -29017 6573 -35590 -35590 0.00020954 0.00017144 0.00047622 51704 2024-05-07 23:48:01,015 INFO [main.py:798]
{rank 0/128} MD step = 37800 step time: 00:00:00.387804 Performance: 32.664 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:48:35,342 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 60.462 -28984 6626.7 -35611 -35611 0.00022858 0.00020954 0.00026668 51847 2024-05-07 23:49:15,344 INFO [main.py:798]
{rank 0/128} MD step = 37900 step time: 00:00:00.337207 Performance: 32.629 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:49:30,250 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 59.826 -29194 6557 -35751 -35751 0.00011429 0.00018572 0.00032383 52003 2024-05-07 23:50:09,740 INFO [main.py:798]
{rank 0/128} MD step = 38000 step time: 00:00:00.406555 Performance: 32.627 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:50:27,048 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 60.19 -29080 6596.9 -35677 -35677 0.00020954 0.00018096 0.00032383 52158 2024-05-07 23:51:03,087 INFO [main.py:798]
{rank 0/128} MD step = 38100 step time: 00:00:00.346103 Performance: 32.626 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:51:43,324 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 59.803 -29148 6554.4 -35703 -35703 0.00019525 0.00030478 0.00040717 52344 2024-05-07 23:52:18,175 INFO [main.py:798]
{rank 0/128} MD step = 38200 step time: 00:00:00.367855 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:52:34,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 7640 59.737 -29112 6547.2 -35659 -35659 0.00024287 0.00020954 0.00028573 52493 2024-05-07 23:53:11,136 INFO [main.py:798]
{rank 0/128} MD step = 38300 step time: 00:00:00.431201 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:53:25,973 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 59.982 -29224 6574.1 -35798 -35798 0.00022858 0.00018096 0.00022858 52623 2024-05-07 23:54:01,954 INFO [main.py:798]
{rank 0/128} MD step = 38400 step time: 00:00:00.372400 Performance: 32.594 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:54:31,671 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 59.564 -29240 6528.2 -35769 -35769 0.00027621 0.00024763 0.00045717 52781 2024-05-07 23:55:10,390 INFO [main.py:798]
{rank 0/128} MD step = 38500 step time: 00:00:00.333990 Performance: 32.570 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 23:55:27,513 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 59.807 -29182 6554.9 -35737 -35737 0.0002524 0.00029525 0.00034288 52948 2024-05-07 23:56:05,141 INFO [main.py:798]
{rank 0/128} MD step = 38600 step time: 00:00:00.379678 Performance: 32.567 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 23:56:19,250 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 59.985 -29223 6574.4 -35797 -35797 0.00020954 0.00020001 0.00025716 53102 2024-05-07 23:56:52,192 INFO [main.py:798]
{rank 0/128} MD step = 38700 step time: 00:00:00.333507 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 23:57:07,852 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 59.765 -29131 6550.3 -35681 -35681 0.00017144 0.00012382 0.00030478 53260 2024-05-07 23:57:42,309 INFO [main.py:798]
{rank 0/128} MD step = 38800 step time: 00:00:00.323525 Performance: 32.581 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 23:57:54,773 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 59.804 -29134 6554.6 -35688 -35688 0.00026668 0.00015239 0.00026668 53417 2024-05-07 23:58:32,319 INFO [main.py:798]
{rank 0/128} MD step = 38900 step time: 00:00:00.336648 Performance: 32.586 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-07 23:58:45,902 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 59.533 -29212 6524.9 -35737 -35737 0.00021906 0.00019049 0.00047622 53568 2024-05-07 23:59:23,053 INFO [main.py:798]
{rank 0/128} MD step = 39000 step time: 00:00:00.317874 Performance: 32.590 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:59:49,762 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 60.136 -29189 6591 -35780 -35780 0.00022858 7.6195e-05 0.00030478 53684 2024-05-08 00:00:27,727 INFO [main.py:798]
{rank 0/128} MD step = 39100 step time: 00:00:00.327040 Performance: 32.571 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:00:43,180 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 60.081 -29295 6585 -35880 -35880 0.00047622 0.00017144 0.00038097 53825 2024-05-08 00:01:18,835 INFO [main.py:798]
{rank 0/128} MD step = 39200 step time: 00:00:00.369494 Performance: 32.574 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:01:32,399 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 58.677 -29374 6431.1 -35805 -35805 0.00030478 0.00021906 0.00031907 53993 2024-05-08 00:02:08,144 INFO [main.py:798]
{rank 0/128} MD step = 39300 step time: 00:00:00.398615 Performance: 32.580 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:02:19,820 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 59.504 -29279 6521.7 -35801 -35801 0.00016191 0.00019049 0.00028573 54151 2024-05-08 00:02:54,202 INFO [main.py:798]
{rank 0/128} MD step = 39400 step time: 00:00:00.356832 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:03:14,355 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 59.529 -29140 6524.5 -35664 -35664 0.00022858 0.00020954 0.00041907 54313 2024-05-08 00:03:48,358 INFO [main.py:798]
{rank 0/128} MD step = 39500 step time: 00:00:00.348417 Performance: 32.589 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:04:03,588 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 59.054 -29308 6472.4 -35781 -35781 0.00018096 0.00024763 0.00045717 54442 2024-05-08 00:04:39,773 INFO [main.py:798]
{rank 0/128} MD step = 39600 step time: 00:00:00.264400 Performance: 32.592 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:04:50,525 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 61.211 -29100 6708.8 -35809 -35809 0.00015239 0.00020954 0.00034288 54588 2024-05-08 00:05:30,268 INFO [main.py:798]
{rank 0/128} MD step = 39700 step time: 00:00:00.282627 Performance: 32.596 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:05:45,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 60.496 -29165 6630.4 -35795 -35795 0.00029525 9.5243e-05 0.00033811 54740 2024-05-08 00:06:24,632 INFO [main.py:798]
{rank 0/128} MD step = 39800 step time: 00:00:00.302370 Performance: 32.594 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:06:42,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 59.635 -29177 6536 -35713 -35713 0.00028573 0.00026668 0.00022858 54890 2024-05-08 00:07:19,587 INFO [main.py:798]
{rank 0/128} MD step = 39900 step time: 00:00:00.309788 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:07:33,260 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 59.438 -29059 6514.5 -35573 -35573 0.00026668 0.00024763 0.00028573 55054 2024-05-08 00:08:17,005 INFO [main.py:798]
{rank 0/128} MD step = 40000 step time: 00:00:00.392005 Performance: 32.584 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-08 00:08:32,425 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 59.287 -29309 6497.9 -35807 -35807 0.00017144 0.00020954 0.00036193 55193 2024-05-08 00:09:07,577 INFO [main.py:798]
{rank 0/128} MD step = 40100 step time: 00:00:00.445459 Performance: 32.588 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:09:23,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 8020 60.711 -29081 6654 -35735 -35735 0.00026668 0.00026668 0.00038097 55331 2024-05-08 00:09:52,507 INFO [main.py:798]
{rank 0/128} MD step = 40200 step time: 00:00:00.327963 Performance: 32.600 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 00:10:26,405 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 59.906 -29216 6565.8 -35781 -35781 0.00019049 0.00022858 0.00034288 55490 2024-05-08 00:10:59,522 INFO [main.py:798]
{rank 0/128} MD step = 40300 step time: 00:00:00.314063 Performance: 32.579 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:11:24,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 59.166 -29281 6484.6 -35766 -35766 0.00022858 0.00022858 0.00021192 55651 2024-05-08 00:12:00,639 INFO [main.py:798]
{rank 0/128} MD step = 40400 step time: 00:00:00.309457 Performance: 32.566 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:12:15,457 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 60.353 -29143 6614.7 -35758 -35758 0.00038097 0.00015239 0.00038097 55806 2024-05-08 00:12:52,811 INFO [main.py:798]
{rank 0/128} MD step = 40500 step time: 00:00:00.344498 Performance: 32.568 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:13:07,460 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 59.716 -29257 6544.9 -35802 -35802 0.00029525 0.00015239 0.00029525 55940 2024-05-08 00:13:39,425 INFO [main.py:798]
{rank 0/128} MD step = 40600 step time: 00:00:00.348185 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:13:51,943 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 59.569 -29110 6528.9 -35638 -35638 0.00022858 0 0.00027144 56126 2024-05-08 00:14:26,272 INFO [main.py:798]
{rank 0/128} MD step = 40700 step time: 00:00:00.319106 Performance: 32.587 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:14:40,500 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 60.23 -29168 6601.2 -35769 -35769 0.00026668 0.00026668 0.00049527 56258 2024-05-08 00:15:18,125 INFO [main.py:798]
{rank 0/128} MD step = 40800 step time: 00:00:00.368039 Performance: 32.589 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 00:15:29,909 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 60.23 -29182 6601.3 -35784 -35784 0.00024763 0.00026668 0.00047622 56420 2024-05-08 00:16:00,013 INFO [main.py:798]
{rank 0/128} MD step = 40900 step time: 00:00:00.329269 Performance: 32.605 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 00:16:12,212 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 60.874 -28936 6671.8 -35607 -35607 0.00030478 0.00040002 0.0003524 56610 2024-05-08 00:16:48,814 INFO [main.py:798]
{rank 0/128} MD step = 41000 step time: 00:00:00.320620 Performance: 32.612 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 00:17:01,773 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 59.835 -29140 6558 -35698 -35698 0.00030478 0.00020954 0.00037145 56723 2024-05-08 00:17:31,210 INFO [main.py:798]
{rank 0/128} MD step = 41100 step time: 00:00:00.276910 Performance: 32.627 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 00:17:46,968 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 59.181 -29089 6486.4 -35576 -35576 9.5243e-05 0.00022858 0.00040002 56884 2024-05-08 00:18:23,433 INFO [main.py:798]
{rank 0/128} MD step = 41200 step time: 00:00:00.337613 Performance: 32.629 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 00:18:38,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 8240 59.375 -29121 6507.5 -35629 -35629 0.00028573 0.00030478 0.00034288 57060 2024-05-08 00:19:07,699 INFO [main.py:798]
{rank 0/128} MD step = 41300 step time: 00:00:00.297709 Performance: 32.642 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 00:19:21,887 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 60.196 -28974 6597.6 -35571 -35571 0.00026668 0.00028573 0.00045717 57214 2024-05-08 00:19:55,574 INFO [main.py:798]
{rank 0/128} MD step = 41400 step time: 00:00:00.386738 Performance: 32.649 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 00:20:08,062 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 59.483 -29158 6519.5 -35677 -35677 0.00022858 0.00022858 0.00034288 57368 2024-05-08 00:20:41,763 INFO [main.py:798]
{rank 0/128} MD step = 41500 step time: 00:00:00.352615 Performance: 32.659 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-08 00:20:53,682 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 60.226 -29007 6600.8 -35607 -35607 0.00028573 0.00020954 0.00023811 57514 2024-05-08 00:21:24,982 INFO [main.py:798]
{rank 0/128} MD step = 41600 step time: 00:00:00.458223 Performance: 32.673 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-08 00:21:40,085 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 60.584 -28953 6640.1 -35594 -35594 0.00038097 0.00034288 0.00045717 57686 2024-05-08 00:22:11,919 INFO [main.py:798]
{rank 0/128} MD step = 41700 step time: 00:00:00.326702 Performance: 32.682 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-08 00:22:25,617 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 59.862 -29294 6560.9 -35855 -35855 0.00020954 0.00023335 0.00030478 57763 2024-05-08 00:22:55,108 INFO [main.py:798]
{rank 0/128} MD step = 41800 step time: 00:00:00.288139 Performance: 32.697 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 00:23:12,364 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 59.591 -29298 6531.3 -35830 -35830 0.00022858 0.00022858 0.00038097 57921 2024-05-08 00:23:46,931 INFO [main.py:798]
{rank 0/128} MD step = 41900 step time: 00:00:00.303491 Performance: 32.698 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 00:24:03,010 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 60.115 -29135 6588.6 -35724 -35724 0.00024763 0.00034288 0.00043812 58103 2024-05-08 00:24:36,899 INFO [main.py:798]
{rank 0/128} MD step = 42000 step time: 00:00:00.329228 Performance: 32.702 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 00:24:54,504 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 60.341 -29169 6613.5 -35782 -35782 0.00037621 0.00027621 0.00034288 58247 2024-05-08 00:25:26,825 INFO [main.py:798]
{rank 0/128} MD step = 42100 step time: 00:00:00.325952 Performance: 32.707 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:25:43,941 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 59.819 -29499 6556.3 -36055 -36055 0.00022858 0.00037145 0.00019049 58375 2024-05-08 00:26:15,042 INFO [main.py:798]
{rank 0/128} MD step = 42200 step time: 00:00:00.328867 Performance: 32.713 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:26:39,475 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 59.24 -29628 6492.8 -36121 -36121 0.00026668 7.6195e-05 0.00040002 58541 2024-05-08 00:27:10,798 INFO [main.py:798]
{rank 0/128} MD step = 42300 step time: 00:00:00.314262 Performance: 32.709 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:27:32,521 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 59.599 -29636 6532.1 -36168 -36168 0.0003524 0.00030478 0.00033335 58705 2024-05-08 00:28:04,292 INFO [main.py:798]
{rank 0/128} MD step = 42400 step time: 00:00:00.283577 Performance: 32.708 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:28:23,897 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 60.28 -29493 6606.7 -36100 -36100 0.00027621 0.00012858 0.00038097 58887 2024-05-08 00:28:51,612 INFO [main.py:798]
{rank 0/128} MD step = 42500 step time: 00:00:00.277411 Performance: 32.716 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:29:08,387 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 60.452 -29429 6625.6 -36054 -36054 0.00022858 0.00023811 0.00021906 59045 2024-05-08 00:29:38,100 INFO [main.py:798]
{rank 0/128} MD step = 42600 step time: 00:00:00.309590 Performance: 32.725 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 00:29:55,676 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 60.106 -29284 6587.7 -35872 -35872 0.00015239 0.00026668 0.0003905 59217 2024-05-08 00:30:26,025 INFO [main.py:798]
{rank 0/128} MD step = 42700 step time: 00:00:00.307457 Performance: 32.733 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 00:30:43,409 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 59.872 -29362 6562 -35924 -35924 0.00029525 0.00029525 0.00041907 59381 2024-05-08 00:31:15,464 INFO [main.py:798]
{rank 0/128} MD step = 42800 step time: 00:00:00.360204 Performance: 32.737 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 00:31:32,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 8560 60.371 -29359 6616.7 -35976 -35976 0.00037145 0.00017144 0.00049527 59504 2024-05-08 00:32:01,609 INFO [main.py:798]
{rank 0/128} MD step = 42900 step time: 00:00:00.275325 Performance: 32.747 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 00:32:21,249 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 59.905 -29348 6565.6 -35913 -35913 0.00022858 0.00023811 0.00030478 59682 2024-05-08 00:32:56,676 INFO [main.py:798]
{rank 0/128} MD step = 43000 step time: 00:00:00.298842 Performance: 32.744 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 00:33:36,516 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 60.666 -29369 6649.1 -36018 -36018 0.00030478 0.00021906 0.00045717 59829 2024-05-08 00:34:11,834 INFO [main.py:798]
{rank 0/128} MD step = 43100 step time: 00:00:00.370176 Performance: 32.711 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:34:36,992 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 59.259 -29583 6494.8 -36078 -36078 0.00027621 0.00024763 0.00038097 59980 2024-05-08 00:35:04,765 INFO [main.py:798]
{rank 0/128} MD step = 43200 step time: 00:00:00.251723 Performance: 32.711 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:35:29,515 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 59.738 -29292 6547.4 -35840 -35840 0.00022858 0.00019049 0.00040002 60173 2024-05-08 00:35:58,328 INFO [main.py:798]
{rank 0/128} MD step = 43300 step time: 00:00:00.264885 Performance: 32.710 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:36:16,486 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 58.877 -29419 6453 -35872 -35872 0.00027621 0.00022858 0.00030478 60306 2024-05-08 00:36:47,947 INFO [main.py:798]
{rank 0/128} MD step = 43400 step time: 00:00:00.289249 Performance: 32.715 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 00:37:07,468 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 60.64 -29354 6646.2 -36001 -36001 0.00027621 0.00032383 0.00026668 60428 2024-05-08 00:37:35,708 INFO [main.py:798]
{rank 0/128} MD step = 43500 step time: 00:00:00.262733 Performance: 32.722 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 00:37:53,487 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 59.608 -29547 6533.1 -36080 -36080 0.00026668 0.00020954 0.00034288 60599 2024-05-08 00:38:20,846 INFO [main.py:798]
{rank 0/128} MD step = 43600 step time: 00:00:00.251472 Performance: 32.733 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 00:38:32,990 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 60.221 -29336 6600.3 -35936 -35936 0.00020954 0.00026668 0.00053336 60764 2024-05-08 00:39:06,247 INFO [main.py:798]
{rank 0/128} MD step = 43700 step time: 00:00:00.285229 Performance: 32.743 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 00:39:23,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 8740 60.16 -29585 6593.6 -36178 -36178 0.00040002 0.00038097 0.00043812 60915 2024-05-08 00:39:56,020 INFO [main.py:798]
{rank 0/128} MD step = 43800 step time: 00:00:00.292882 Performance: 32.748 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 00:40:06,676 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 59.042 -29516 6471.1 -35987 -35987 0.00020001 0.00021906 0.00022382 61111 2024-05-08 00:40:42,455 INFO [main.py:798]
{rank 0/128} MD step = 43900 step time: 00:00:00.306226 Performance: 32.757 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-08 00:40:54,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 8780 60.214 -29382 6599.5 -35982 -35982 0.00041907 0.00019763 0.00030478 61236 2024-05-08 00:41:28,354 INFO [main.py:798]
{rank 0/128} MD step = 44000 step time: 00:00:00.386754 Performance: 32.766 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-08 00:41:41,634 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 59.787 -29455 6552.7 -36008 -36008 0.00023335 0.00017144 0.00044764 61402 2024-05-08 00:42:14,594 INFO [main.py:798]
{rank 0/128} MD step = 44100 step time: 00:00:00.263110 Performance: 32.775 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 00:42:34,221 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 59.651 -29625 6537.8 -36163 -36163 0.00017144 9.5243e-05 0.00037621 61553 2024-05-08 00:42:59,987 INFO [main.py:798]
{rank 0/128} MD step = 44200 step time: 00:00:00.263073 Performance: 32.786 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 00:43:13,465 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 60.695 -29350 6652.2 -36002 -36002 0.00028573 0.00026668 0.0003524 61720 2024-05-08 00:43:39,774 INFO [main.py:798]
{rank 0/128} MD step = 44300 step time: 00:00:00.254801 Performance: 32.804 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 00:43:54,969 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 59.314 -29615 6500.9 -36116 -36116 0.00027144 7.6195e-05 0.00049527 61890 2024-05-08 00:44:22,141 INFO [main.py:798]
{rank 0/128} MD step = 44400 step time: 00:00:00.254410 Performance: 32.818 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 00:44:33,923 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 60.755 -29401 6658.8 -36059 -36059 0.00028097 0.00041907 0.00021906 62019 2024-05-08 00:45:04,735 INFO [main.py:798]
{rank 0/128} MD step = 44500 step time: 00:00:00.283243 Performance: 32.832 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 00:45:17,083 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 60.338 -29450 6613.1 -36063 -36063 0.00019049 3.8097e-05 0.00022858 62202 2024-05-08 00:45:53,104 INFO [main.py:798]
{rank 0/128} MD step = 44600 step time: 00:00:00.289331 Performance: 32.838 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 00:46:09,598 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 60.117 -29409 6588.9 -35998 -35998 0.00026668 0.00022858 0.00044764 62375 2024-05-08 00:46:42,616 INFO [main.py:798]
{rank 0/128} MD step = 44700 step time: 00:00:00.356028 Performance: 32.843 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 00:47:01,173 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 59.739 -29547 6547.4 -36094 -36094 0.0003143 0.00019049 0.00039526 62488 2024-05-08 00:47:31,663 INFO [main.py:798]
{rank 0/128} MD step = 44800 step time: 00:00:00.318238 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 00:47:50,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 59.332 -29521 6502.9 -36024 -36024 0.00028573 -3.8097e-05 0.00036193 62682 2024-05-08 00:48:18,487 INFO [main.py:798]
{rank 0/128} MD step = 44900 step time: 00:00:00.258590 Performance: 32.856 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-08 00:48:36,339 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 58.835 -29657 6448.4 -36105 -36105 0.00026668 0.00036193 0.00038097 62841 2024-05-08 00:49:02,269 INFO [main.py:798]
{rank 0/128} MD step = 45000 step time: 00:00:00.286185 Performance: 32.868 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 00:49:19,435 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 59.328 -29576 6502.4 -36078 -36078 0.00018096 0.00024763 0.00025716 62996 2024-05-08 00:49:50,392 INFO [main.py:798]
{rank 0/128} MD step = 45100 step time: 00:00:00.263842 Performance: 32.874 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 00:50:07,316 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 60.044 -29506 6580.9 -36086 -36086 0.00028573 0.00028573 0.0004286 63145 2024-05-08 00:50:36,825 INFO [main.py:798]
{rank 0/128} MD step = 45200 step time: 00:00:00.281478 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 00:51:01,097 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 59.884 -29555 6563.4 -36118 -36118 0.00015239 0.00023811 0.00038097 63298 2024-05-08 00:51:30,524 INFO [main.py:798]
{rank 0/128} MD step = 45300 step time: 00:00:00.305172 Performance: 32.881 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 00:51:44,108 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 60.096 -29543 6586.6 -36130 -36130 0.00015239 0.00030478 0.00032383 63457 2024-05-08 00:52:11,309 INFO [main.py:798]
{rank 0/128} MD step = 45400 step time: 00:00:00.272165 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-08 00:52:31,985 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 60.126 -29423 6589.8 -36013 -36013 0.00013334 0.00024763 0.00037145 63642 2024-05-08 00:52:58,888 INFO [main.py:798]
{rank 0/128} MD step = 45500 step time: 00:00:00.251644 Performance: 32.904 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-08 00:53:16,463 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 60.111 -29421 6588.2 -36009 -36009 9.5243e-05 0.00028097 0.00029525 63805 2024-05-08 00:53:56,285 INFO [main.py:798]
{rank 0/128} MD step = 45600 step time: 00:00:00.322485 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-08 00:54:14,380 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 59.937 -29494 6569.2 -36063 -36063 0.00040955 0.00028573 0.00034288 63959 2024-05-08 00:54:42,569 INFO [main.py:798]
{rank 0/128} MD step = 45700 step time: 00:00:00.257160 Performance: 32.906 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-08 00:54:59,419 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 60.383 -29459 6618.1 -36077 -36077 0.00022858 0.00036193 0.00024763 64116 2024-05-08 00:55:25,629 INFO [main.py:798]
{rank 0/128} MD step = 45800 step time: 00:00:00.262380 Performance: 32.919 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-08 00:55:45,322 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 60.264 -29442 6605 -36047 -36047 0.00024763 0.00030478 0.00036193 64259 2024-05-08 00:56:17,470 INFO [main.py:798]
{rank 0/128} MD step = 45900 step time: 00:00:00.276736 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-08 00:56:33,757 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 59.5 -29354 6521.2 -35875 -35875 9.5243e-05 0.00019049 0.00038097 64432 2024-05-08 00:57:01,777 INFO [main.py:798]
{rank 0/128} MD step = 46000 step time: 00:00:00.271430 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-08 00:57:16,677 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 59.204 -29442 6488.9 -35931 -35931 0.00024763 0.00026192 0.00049527 64601 2024-05-08 00:57:45,406 INFO [main.py:798]
{rank 0/128} MD step = 46100 step time: 00:00:00.310899 Performance: 32.943 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-08 00:58:04,295 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 61.153 -29406 6702.4 -36108 -36108 0.00026668 0.0001762 0.00048098 64718 2024-05-08 00:58:38,315 INFO [main.py:798]
{rank 0/128} MD step = 46200 step time: 00:00:00.330434 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-08 00:58:54,597 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 60.006 -29310 6576.7 -35887 -35887 7.6195e-05 0.00020954 0.00038097 64910 2024-05-08 00:59:20,988 INFO [main.py:798]
{rank 0/128} MD step = 46300 step time: 00:00:00.273172 Performance: 32.956 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-08 00:59:39,804 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 59.739 -29385 6547.4 -35932 -35932 0.00016191 0.00020477 0.00030478 65075 2024-05-08 01:00:10,321 INFO [main.py:798]
{rank 0/128} MD step = 46400 step time: 00:00:00.321006 Performance: 32.960 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-08 01:00:30,124 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 59.421 -29285 6512.6 -35798 -35798 0.00026668 0.00022858 0.00038097 65244 2024-05-08 01:00:59,043 INFO [main.py:798]
{rank 0/128} MD step = 46500 step time: 00:00:00.264758 Performance: 32.965 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-08 01:01:17,616 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 60.516 -29257 6632.6 -35889 -35889 0.00028573 0.0001762 0.00026668 65409 2024-05-08 01:01:46,496 INFO [main.py:798]
{rank 0/128} MD step = 46600 step time: 00:00:00.339810 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-08 01:02:06,634 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 60.344 -29300 6613.7 -35914 -35914 0.00016191 0.00024763 0.00022858 65563 2024-05-08 01:02:36,381 INFO [main.py:798]
{rank 0/128} MD step = 46700 step time: 00:00:00.296026 Performance: 32.975 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-08 01:02:54,269 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 58.886 -29513 6454 -35967 -35967 9.5243e-05 0.00019049 0.00022858 65694 2024-05-08 01:03:20,736 INFO [main.py:798]
{rank 0/128} MD step = 46800 step time: 00:00:00.254580 Performance: 32.986 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-08 01:03:43,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 9360 60.25 -29357 6603.5 -35960 -35960 0.00019049 0.0003143 0.00033811 65833 2024-05-08 01:04:14,615 INFO [main.py:798]
{rank 0/128} MD step = 46900 step time: 00:00:00.277622 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-08 01:04:32,404 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 60.699 -29468 6652.7 -36121 -36121 0.00024763 0.00027621 0.00049527 65961 2024-05-08 01:05:01,185 INFO [main.py:798]
{rank 0/128} MD step = 47000 step time: 00:00:00.309381 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-08 01:05:26,486 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 60.493 -29246 6630.1 -35876 -35876 3.8097e-05 0.00019049 0.00041907 66152 2024-05-08 01:05:58,720 INFO [main.py:798]
{rank 0/128} MD step = 47100 step time: 00:00:00.256803 Performance: 32.985 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-08 01:06:14,434 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 59.717 -29353 6545.1 -35898 -35898 7.6195e-05 0.00013334 0.00045717 66350 2024-05-08 01:06:46,725 INFO [main.py:798]
{rank 0/128} MD step = 47200 step time: 00:00:00.330610 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-08 01:06:59,730 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 60.311 -29332 6610.2 -35942 -35942 0.00029525 0.00021906 0.00040478 66500 2024-05-08 01:07:26,854 INFO [main.py:798]
{rank 0/128} MD step = 47300 step time: 00:00:00.300575 Performance: 33.007 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:07:45,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 59.665 -29554 6539.3 -36093 -36093 0.00014287 0.00032383 0.00034288 66620 2024-05-08 01:08:11,969 INFO [main.py:798]
{rank 0/128} MD step = 47400 step time: 00:00:00.308169 Performance: 33.017 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:08:31,177 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 59.232 -29468 6491.9 -35960 -35960 0.00022858 0.00019049 0.00034288 66773 2024-05-08 01:09:03,338 INFO [main.py:798]
{rank 0/128} MD step = 47500 step time: 00:00:00.300001 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:09:16,002 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 59.877 -29525 6562.6 -36087 -36087 7.6195e-05 0.00022858 0.00021906 66908 2024-05-08 01:09:43,612 INFO [main.py:798]
{rank 0/128} MD step = 47600 step time: 00:00:00.279378 Performance: 33.034 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-08 01:10:09,621 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 59.161 -29627 6484.1 -36111 -36111 0.00022858 0.00024763 0.00032383 67092 2024-05-08 01:10:40,147 INFO [main.py:798]
{rank 0/128} MD step = 47700 step time: 00:00:00.300899 Performance: 33.028 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:10:58,502 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 60.99 -29293 6684.5 -35977 -35977 0 0.00028573 0.00036193 67239 2024-05-08 01:11:27,562 INFO [main.py:798]
{rank 0/128} MD step = 47800 step time: 00:00:00.265553 Performance: 33.035 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-08 01:11:47,168 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 60.261 -29374 6604.7 -35979 -35979 0.00038097 0.00028573 0.0003905 67383 2024-05-08 01:12:15,361 INFO [main.py:798]
{rank 0/128} MD step = 47900 step time: 00:00:00.308831 Performance: 33.041 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 01:12:34,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 9580 60.619 -29521 6643.9 -36165 -36165 0.00016191 0.00017144 0.00032383 67513 2024-05-08 01:13:06,027 INFO [main.py:798]
{rank 0/128} MD step = 48000 step time: 00:00:00.293753 Performance: 33.043 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 01:13:28,973 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 60.455 -29343 6626 -35969 -35969 0.00023811 0.00024763 0.00028573 67694 2024-05-08 01:14:02,325 INFO [main.py:798]
{rank 0/128} MD step = 48100 step time: 00:00:00.251010 Performance: 33.038 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 01:14:32,629 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 60.418 -29346 6621.9 -35968 -35968 0.00020954 0.00030478 0.00032383 67831 2024-05-08 01:15:00,648 INFO [main.py:798]
{rank 0/128} MD step = 48200 step time: 00:00:00.262261 Performance: 33.030 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:15:22,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 9640 60.404 -29364 6620.3 -35984 -35984 0.0003524 0.00013334 0.00030478 67990 2024-05-08 01:15:53,796 INFO [main.py:798]
{rank 0/128} MD step = 48300 step time: 00:00:00.272281 Performance: 33.029 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:16:27,603 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 59.612 -29573 6533.6 -36107 -36107 0.00028573 0.00020001 0.00036193 68132 2024-05-08 01:16:57,773 INFO [main.py:798]
{rank 0/128} MD step = 48400 step time: 00:00:00.307884 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:17:29,286 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 59.249 -29475 6493.7 -35969 -35969 0.00010477 0.00038097 0.00026668 68313 2024-05-08 01:18:10,325 INFO [main.py:798]
{rank 0/128} MD step = 48500 step time: 00:00:00.301381 Performance: 32.987 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-08 01:18:27,178 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 60.435 -29368 6623.7 -35992 -35992 7.6195e-05 0.00027621 0.00038097 68465 2024-05-08 01:18:55,949 INFO [main.py:798]
{rank 0/128} MD step = 48600 step time: 00:00:00.313756 Performance: 32.996 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-08 01:19:23,035 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 60.387 -29304 6618.5 -35922 -35922 -7.6195e-05 0.00030478 0.0003905 68625 2024-05-08 01:19:51,765 INFO [main.py:798]
{rank 0/128} MD step = 48700 step time: 00:00:00.302462 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-08 01:20:18,263 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 59.544 -29366 6526.1 -35892 -35892 0.00024763 0.00019049 0.00047622 68799 2024-05-08 01:20:45,028 INFO [main.py:798]
{rank 0/128} MD step = 48800 step time: 00:00:00.274059 Performance: 32.990 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-08 01:21:04,573 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 60.319 -29184 6611.1 -35795 -35795 0.00017144 0.00024763 0.00053336 69010 2024-05-08 01:21:32,044 INFO [main.py:798]
{rank 0/128} MD step = 48900 step time: 00:00:00.298607 Performance: 32.997 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:21:53,593 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 60.308 -29273 6609.8 -35883 -35883 0.00022858 0.00024763 0.00026668 69141 2024-05-08 01:22:23,330 INFO [main.py:798]
{rank 0/128} MD step = 49000 step time: 00:00:00.321821 Performance: 32.999 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:22:47,219 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 60.723 -29434 6655.3 -36089 -36089 0.00026668 0.00026668 0.00026668 69264 2024-05-08 01:23:16,960 INFO [main.py:798]
{rank 0/128} MD step = 49100 step time: 00:00:00.316342 Performance: 32.997 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:23:37,238 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 60.079 -29489 6584.8 -36074 -36074 0.00021906 0.00017144 0.00029525 69415 2024-05-08 01:24:06,791 INFO [main.py:798]
{rank 0/128} MD step = 49200 step time: 00:00:00.305349 Performance: 33.000 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:24:22,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 9840 59.529 -29375 6524.4 -35899 -35899 0.0001762 0.00032383 0.00043336 69556 2024-05-08 01:24:53,917 INFO [main.py:798]
{rank 0/128} MD step = 49300 step time: 00:00:00.316038 Performance: 33.007 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:25:19,599 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 59.985 -29376 6574.4 -35950 -35950 0.00019049 0.0003143 0.00049527 69739 2024-05-08 01:25:48,785 INFO [main.py:798]
{rank 0/128} MD step = 49400 step time: 00:00:00.302257 Performance: 33.004 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:26:07,188 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 59.248 -29470 6493.7 -35964 -35964 0.00030478 0.00019049 0.00024763 69878 2024-05-08 01:26:35,849 INFO [main.py:798]
{rank 0/128} MD step = 49500 step time: 00:00:00.279935 Performance: 33.010 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:26:54,302 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 60.141 -29344 6591.5 -35935 -35935 0.00016191 0.00027144 0.00041907 70028 2024-05-08 01:27:25,879 INFO [main.py:798]
{rank 0/128} MD step = 49600 step time: 00:00:00.321392 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:27:41,816 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 59.746 -29441 6548.3 -35990 -35990 0.00019049 0.00021906 0.00040002 70195 2024-05-08 01:28:11,615 INFO [main.py:798]
{rank 0/128} MD step = 49700 step time: 00:00:00.303124 Performance: 33.022 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:28:37,973 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 60.678 -29144 6650.4 -35794 -35794 0.00018096 0.0003905 0.00053336 70378 2024-05-08 01:29:05,740 INFO [main.py:798]
{rank 0/128} MD step = 49800 step time: 00:00:00.302408 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:29:26,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 9960 60.546 -29376 6635.9 -36012 -36012 0.00024763 0.00026668 0.00053336 70526 2024-05-08 01:29:55,718 INFO [main.py:798]
{rank 0/128} MD step = 49900 step time: 00:00:00.329969 Performance: 33.022 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:30:10,591 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 59.945 -29344 6570 -35914 -35914 0.00028573 0.00030478 0.00022858 70705 2024-05-08 01:30:42,583 INFO [main.py:798]
{rank 0/128} MD step = 50000 step time: 00:00:00.331100 Performance: 33.029 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:31:20,800 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 60.22 -29224 6600.2 -35824 -35824 4.7622e-06 0.00033811 0.00050479 70872 2024-05-08 01:31:49,284 INFO [main.py:798]
{rank 0/128} MD step = 50100 step time: 00:00:00.276018 Performance: 33.011 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-08 01:32:04,448 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 60.116 -29287 6588.8 -35875 -35875 0.00017144 0.00024763 0.00041907 71047 2024-05-08 01:32:37,123 INFO [main.py:798]
{rank 0/128} MD step = 50200 step time: 00:00:00.279290 Performance: 33.017 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:32:49,045 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 59.847 -29281 6559.4 -35840 -35840 9.5243e-06 0.00022858 0.00040002 71178 2024-05-08 01:33:18,942 INFO [main.py:798]
{rank 0/128} MD step = 50300 step time: 00:00:00.297794 Performance: 33.030 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-08 01:33:34,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 10060 59.771 -29531 6550.9 -36082 -36082 0.00010001 0.00028573 0.00041907 71314 2024-05-08 01:34:01,788 INFO [main.py:798]
{rank 0/128} MD step = 50400 step time: 00:00:00.256018 Performance: 33.042 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 01:34:31,891 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 59.975 -29494 6573.3 -36068 -36068 0.00024763 0.00028573 0.00027621 71489 2024-05-08 01:35:02,020 INFO [main.py:798]
{rank 0/128} MD step = 50500 step time: 00:00:00.289560 Performance: 33.032 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-08 01:35:21,545 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 59.992 -29365 6575.2 -35940 -35940 0.00025716 0.00025716 0.00029525 71663 2024-05-08 01:35:52,421 INFO [main.py:798]
{rank 0/128} MD step = 50600 step time: 00:00:00.300346 Performance: 33.034 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-08 01:36:08,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 59.932 -29546 6568.7 -36115 -36115 7.6195e-05 0.00022858 0.00022858 71821 2024-05-08 01:36:39,238 INFO [main.py:798]
{rank 0/128} MD step = 50700 step time: 00:00:00.316299 Performance: 33.041 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 01:37:03,413 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 60.076 -29401 6584.4 -35986 -35986 0.00015239 0.00022858 0.00038097 71949 2024-05-08 01:37:35,354 INFO [main.py:798]
{rank 0/128} MD step = 50800 step time: 00:00:00.327917 Performance: 33.037 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 01:37:54,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 10160 59.529 -29566 6524.5 -36091 -36091 -7.6195e-05 0.00032383 0.00030478 72078 2024-05-08 01:38:23,329 INFO [main.py:798]
{rank 0/128} MD step = 50900 step time: 00:00:00.286883 Performance: 33.042 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 01:38:41,427 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 60.503 -29380 6631.2 -36012 -36012 0.00026192 0.00024763 0.00041907 72256 2024-05-08 01:39:11,061 INFO [main.py:798]
{rank 0/128} MD step = 51000 step time: 00:00:00.274844 Performance: 33.048 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 01:39:29,511 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 59.575 -29719 6529.5 -36248 -36248 0.00022858 0.00026668 0.00032383 72404 2024-05-08 01:40:00,201 INFO [main.py:798]
{rank 0/128} MD step = 51100 step time: 00:00:00.283523 Performance: 33.051 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-08 01:40:16,542 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 59.912 -29778 6566.4 -36345 -36345 0.00017144 0.00026668 0.00026668 72563 2024-05-08 01:40:47,068 INFO [main.py:798]
{rank 0/128} MD step = 51200 step time: 00:00:00.277717 Performance: 33.058 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-08 01:41:04,415 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 59.774 -29893 6551.3 -36444 -36444 0.00020954 0.00026192 0.00034288 72739 2024-05-08 01:41:36,675 INFO [main.py:798]
{rank 0/128} MD step = 51300 step time: 00:00:00.286146 Performance: 33.061 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-08 01:41:51,285 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 60.301 -29807 6609 -36416 -36416 0.00025716 0.00019049 0.00026668 72868 2024-05-08 01:42:18,544 INFO [main.py:798]
{rank 0/128} MD step = 51400 step time: 00:00:00.273937 Performance: 33.074 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-08 01:42:28,497 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 60.429 -29773 6623.1 -36396 -36396 0.00012382 0.00022858 0.00032383 73019 2024-05-08 01:43:04,831 INFO [main.py:798]
{rank 0/128} MD step = 51500 step time: 00:00:00.264347 Performance: 33.082 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-08 01:43:34,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 60.04 -29793 6580.5 -36374 -36374 0.00022858 0.00018096 0.00022858 73181 2024-05-08 01:44:06,814 INFO [main.py:798]
{rank 0/128} MD step = 51600 step time: 00:00:00.325463 Performance: 33.070 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-08 01:44:20,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 61.115 -29613 6698.3 -36311 -36311 0.00022858 0.00028573 0.00057146 73350 2024-05-08 01:44:49,219 INFO [main.py:798]
{rank 0/128} MD step = 51700 step time: 00:00:00.274957 Performance: 33.082 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-08 01:45:03,985 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 60.696 -29895 6652.3 -36548 -36548 0.00017144 0.00034288 0.00033335 73453 2024-05-08 01:45:34,793 INFO [main.py:798]
{rank 0/128} MD step = 51800 step time: 00:00:00.285688 Performance: 33.090 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 01:45:51,859 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 59.366 -30048 6506.6 -36554 -36554 0.00041907 0.00012382 0.00040955 73639 2024-05-08 01:46:21,270 INFO [main.py:798]
{rank 0/128} MD step = 51900 step time: 00:00:00.295433 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 01:46:49,589 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 59.784 -29776 6552.5 -36328 -36328 0.00020954 0.00025716 0.00040002 73799 2024-05-08 01:47:19,912 INFO [main.py:798]
{rank 0/128} MD step = 52000 step time: 00:00:00.348061 Performance: 33.089 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 01:47:35,258 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 61.446 -29677 6734.6 -36412 -36412 0.00037145 0.00028573 0.0003524 73963 2024-05-08 01:48:08,361 INFO [main.py:798]
{rank 0/128} MD step = 52100 step time: 00:00:00.298386 Performance: 33.094 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 01:48:25,804 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 59.864 -29867 6561.1 -36428 -36428 0.00034288 0.00023811 0.00045717 74139 2024-05-08 01:48:58,351 INFO [main.py:798]
{rank 0/128} MD step = 52200 step time: 00:00:00.365159 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 01:49:12,346 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 59.479 -29893 6519 -36412 -36412 0.00022858 0.00030478 0.00045717 74304 2024-05-08 01:49:41,929 INFO [main.py:798]
{rank 0/128} MD step = 52300 step time: 00:00:00.340809 Performance: 33.107 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 01:50:15,228 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 59.677 -29842 6540.6 -36382 -36382 6.667e-05 0.00026668 0.00022382 74431 2024-05-08 01:50:43,780 INFO [main.py:798]
{rank 0/128} MD step = 52400 step time: 00:00:00.256914 Performance: 33.095 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 01:51:00,824 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 58.959 -29883 6462 -36345 -36345 0.00020954 0.00020954 0.0002143 74621 2024-05-08 01:51:29,001 INFO [main.py:798]
{rank 0/128} MD step = 52500 step time: 00:00:00.287163 Performance: 33.103 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 01:51:43,276 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 60.078 -29895 6584.7 -36479 -36479 0.00019049 0.00030478 0.00046669 74787 2024-05-08 01:52:17,827 INFO [main.py:798]
{rank 0/128} MD step = 52600 step time: 00:00:00.266912 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 01:52:34,734 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 59.508 -29912 6522.1 -36434 -36434 0.00021906 0.00049527 0.00040955 74934 2024-05-08 01:53:04,623 INFO [main.py:798]
{rank 0/128} MD step = 52700 step time: 00:00:00.290345 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 01:53:31,529 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 60.806 -29798 6664.4 -36462 -36462 0.00015239 0.00015239 0.00036193 75111 2024-05-08 01:53:58,451 INFO [main.py:798]
{rank 0/128} MD step = 52800 step time: 00:00:00.265038 Performance: 33.112 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 01:54:13,929 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 60.134 -29850 6590.7 -36440 -36440 0.00033335 0.00020477 0.00047622 75259 2024-05-08 01:54:42,859 INFO [main.py:798]
{rank 0/128} MD step = 52900 step time: 00:00:00.268720 Performance: 33.121 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 01:54:59,224 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 59.719 -29875 6545.3 -36421 -36421 0.00025716 0.00016191 0.00020954 75387 2024-05-08 01:55:26,727 INFO [main.py:798]
{rank 0/128} MD step = 53000 step time: 00:00:00.264361 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-08 01:55:41,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 60.776 -29698 6661.1 -36359 -36359 0.00032383 0.00016191 0.00029525 75575 2024-05-08 01:56:15,404 INFO [main.py:798]
{rank 0/128} MD step = 53100 step time: 00:00:00.251142 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 01:56:36,618 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 59.988 -29702 6574.7 -36277 -36277 0.00032383 0.00029525 0.00041907 75721 2024-05-08 01:57:06,355 INFO [main.py:798]
{rank 0/128} MD step = 53200 step time: 00:00:00.260957 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 01:57:21,597 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 59.825 -29813 6556.9 -36370 -36370 0.0003143 0.00030478 0.00047622 75874 2024-05-08 01:57:54,281 INFO [main.py:798]
{rank 0/128} MD step = 53300 step time: 00:00:00.261184 Performance: 33.142 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 01:58:40,452 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 60.249 -29625 6603.3 -36228 -36228 0.00019049 0.00034288 0.00046669 76054 2024-05-08 01:59:17,574 INFO [main.py:798]
{rank 0/128} MD step = 53400 step time: 00:00:00.290814 Performance: 33.105 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 01:59:31,092 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 59.397 -29785 6510 -36295 -36295 0.00026668 0.0003905 0.00040955 76187 2024-05-08 01:59:59,458 INFO [main.py:798]
{rank 0/128} MD step = 53500 step time: 00:00:00.302248 Performance: 33.117 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 02:00:14,019 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 60.318 -29755 6611 -36365 -36365 0.00028573 0.00026668 0.0003143 76365 2024-05-08 02:00:48,691 INFO [main.py:798]
{rank 0/128} MD step = 53600 step time: 00:00:00.288148 Performance: 33.121 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 02:01:03,600 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 60.969 -29610 6682.3 -36293 -36293 0.00041907 0.00038097 0.00045717 76565 2024-05-08 02:01:36,168 INFO [main.py:798]
{rank 0/128} MD step = 53700 step time: 00:00:00.333784 Performance: 33.126 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 02:01:50,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 10740 60.343 -29805 6613.7 -36419 -36419 0.00026668 0.00028573 0.00045717 76698 2024-05-08 02:02:19,710 INFO [main.py:798]
{rank 0/128} MD step = 53800 step time: 00:00:00.258435 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 02:02:34,447 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 59.722 -29792 6545.6 -36337 -36337 0.00030478 0.00020954 0.00027621 76874 2024-05-08 02:03:05,099 INFO [main.py:798]
{rank 0/128} MD step = 53900 step time: 00:00:00.275057 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 02:03:21,406 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 59.868 -29756 6561.6 -36318 -36318 0.00026668 0.00013334 0.00040955 76993 2024-05-08 02:03:49,246 INFO [main.py:798]
{rank 0/128} MD step = 54000 step time: 00:00:00.264101 Performance: 33.154 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:04:02,238 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 59.846 -29890 6559.2 -36449 -36449 0.00019049 0.00030478 0.00049527 77138 2024-05-08 02:04:36,773 INFO [main.py:798]
{rank 0/128} MD step = 54100 step time: 00:00:00.263653 Performance: 33.159 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:04:51,557 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 60.562 -29664 6637.6 -36302 -36302 0.00026668 0.00022858 0.00020954 77353 2024-05-08 02:05:24,117 INFO [main.py:798]
{rank 0/128} MD step = 54200 step time: 00:00:00.260179 Performance: 33.165 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:05:36,843 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 60.9 -29489 6674.7 -36164 -36164 0.00024287 0.0002524 0.00051431 77539 2024-05-08 02:06:05,629 INFO [main.py:798]
{rank 0/128} MD step = 54300 step time: 00:00:00.304516 Performance: 33.177 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 02:06:21,139 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 59.998 -29815 6575.8 -36391 -36391 0.00023811 0.00019049 0.0003524 77679 2024-05-08 02:06:51,639 INFO [main.py:798]
{rank 0/128} MD step = 54400 step time: 00:00:00.300843 Performance: 33.184 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 02:07:07,480 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 60.468 -29790 6627.3 -36417 -36417 0.00025716 0.00027621 0.00049527 77827 2024-05-08 02:07:37,967 INFO [main.py:798]
{rank 0/128} MD step = 54500 step time: 00:00:00.267331 Performance: 33.191 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 02:07:55,338 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 59.761 -29844 6549.9 -36393 -36393 0.0003143 0.00028573 0.00049527 77982 2024-05-08 02:08:21,601 INFO [main.py:798]
{rank 0/128} MD step = 54600 step time: 00:00:00.249971 Performance: 33.201 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 02:08:35,504 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 60.046 -29748 6581.1 -36330 -36330 0.00023811 0.00040002 0.00026668 78150 2024-05-08 02:09:05,098 INFO [main.py:798]
{rank 0/128} MD step = 54700 step time: 00:00:00.280026 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:09:23,738 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 59.448 -29825 6515.6 -36340 -36340 0.00014763 0.00026668 0.00043812 78305 2024-05-08 02:09:55,336 INFO [main.py:798]
{rank 0/128} MD step = 54800 step time: 00:00:00.286745 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:10:14,761 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 59.595 -29855 6531.7 -36387 -36387 0.00040955 0.00034288 0.00036193 78447 2024-05-08 02:10:43,122 INFO [main.py:798]
{rank 0/128} MD step = 54900 step time: 00:00:00.297527 Performance: 33.218 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:11:03,475 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 59.187 -29848 6487 -36335 -36335 0.00030478 0.00026668 0.00041907 78616 2024-05-08 02:11:36,294 INFO [main.py:798]
{rank 0/128} MD step = 55000 step time: 00:00:00.268163 Performance: 33.217 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:12:04,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 60.666 -29740 6649 -36389 -36389 0.00032383 0.00024763 0.0003905 78774 2024-05-08 02:12:32,298 INFO [main.py:798]
{rank 0/128} MD step = 55100 step time: 00:00:00.305647 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:12:53,880 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 60.525 -29714 6633.7 -36348 -36348 0.00024763 0.00022858 0.00030478 78951 2024-05-08 02:13:26,287 INFO [main.py:798]
{rank 0/128} MD step = 55200 step time: 00:00:00.278715 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:13:50,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 11040 60.249 -29835 6603.4 -36438 -36438 0.00034288 9.5243e-05 0.00037145 79085 2024-05-08 02:14:18,814 INFO [main.py:798]
{rank 0/128} MD step = 55300 step time: 00:00:00.316645 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:14:43,284 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 59.529 -29965 6524.5 -36489 -36489 0.00022858 0.00037145 0.00055241 79275 2024-05-08 02:15:12,038 INFO [main.py:798]
{rank 0/128} MD step = 55400 step time: 00:00:00.306094 Performance: 33.208 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:15:26,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 61.194 -29667 6706.9 -36374 -36374 0.00024763 0.00030478 0.00038097 79455 2024-05-08 02:15:56,587 INFO [main.py:798]
{rank 0/128} MD step = 55500 step time: 00:00:00.278800 Performance: 33.216 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 02:16:16,168 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 60.354 -29792 6614.9 -36407 -36407 0.00016191 0.00022858 0.00049527 79618 2024-05-08 02:16:47,126 INFO [main.py:798]
{rank 0/128} MD step = 55600 step time: 00:00:00.288938 Performance: 33.218 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-08 02:16:57,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 11120 60.086 -29933 6585.5 -36518 -36518 0.00028573 0.00032383 0.00023811 79777 2024-05-08 02:17:36,253 INFO [main.py:798]
{rank 0/128} MD step = 55700 step time: 00:00:00.327976 Performance: 33.221 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 02:18:00,219 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 59.971 -29722 6572.9 -36295 -36295 0.00019049 0.00024763 0.00049527 79959 2024-05-08 02:18:27,568 INFO [main.py:798]
{rank 0/128} MD step = 55800 step time: 00:00:00.309951 Performance: 33.222 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 02:18:50,959 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 60.607 -29829 6642.6 -36472 -36472 0.00017144 0.00026668 0.00034288 80112 2024-05-08 02:19:19,879 INFO [main.py:798]
{rank 0/128} MD step = 55900 step time: 00:00:00.305137 Performance: 33.222 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 02:20:39,766 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 59.629 -29794 6535.4 -36330 -36330 0.00026668 0.00023811 0.00047622 80290 2024-05-08 02:21:09,399 INFO [main.py:798]
{rank 0/128} MD step = 56000 step time: 00:00:00.311126 Performance: 33.156 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:21:27,677 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 59.61 -29926 6533.3 -36460 -36460 0.00019049 0.00030478 0.00033335 80430 2024-05-08 02:21:58,135 INFO [main.py:798]
{rank 0/128} MD step = 56100 step time: 00:00:00.348993 Performance: 33.160 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:22:16,678 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 60.543 -29858 6635.6 -36494 -36494 0.00024763 0.00019049 0.00030478 80584 2024-05-08 02:22:46,400 INFO [main.py:798]
{rank 0/128} MD step = 56200 step time: 00:00:00.322013 Performance: 33.165 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:23:05,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 11240 60.479 -29899 6628.5 -36527 -36527 0.00029049 0.00026668 0.00034288 80785 2024-05-08 02:23:35,922 INFO [main.py:798]
{rank 0/128} MD step = 56300 step time: 00:00:00.299017 Performance: 33.167 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:24:08,983 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 60.564 -29929 6637.9 -36567 -36567 0.00019049 0.00040002 0.00051431 80982 2024-05-08 02:24:38,509 INFO [main.py:798]
{rank 0/128} MD step = 56400 step time: 00:00:00.296100 Performance: 33.156 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:24:54,576 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 61.169 -29684 6704.2 -36388 -36388 0.00017144 0.00028573 0.00029525 81151 2024-05-08 02:25:31,263 INFO [main.py:798]
{rank 0/128} MD step = 56500 step time: 00:00:00.321906 Performance: 33.155 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:25:50,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 59.51 -29843 6522.3 -36365 -36365 0.00016191 0.00025001 0.00043812 81297 2024-05-08 02:26:21,321 INFO [main.py:798]
{rank 0/128} MD step = 56600 step time: 00:00:00.335343 Performance: 33.157 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 02:26:56,662 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 59.881 -29737 6563 -36300 -36300 0.00024763 0.00026668 0.00034288 81473 2024-05-08 02:27:30,067 INFO [main.py:798]
{rank 0/128} MD step = 56700 step time: 00:00:00.284657 Performance: 33.139 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 02:27:51,134 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 60.28 -29780 6606.8 -36386 -36386 0.00024763 0.00028573 0.00049527 81623 2024-05-08 02:28:20,697 INFO [main.py:798]
{rank 0/128} MD step = 56800 step time: 00:00:00.310604 Performance: 33.140 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 02:28:38,483 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 59.296 -29913 6498.9 -36412 -36412 0.00017144 0.00019049 0.00028573 81783 2024-05-08 02:29:07,910 INFO [main.py:798]
{rank 0/128} MD step = 56900 step time: 00:00:00.285635 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 02:29:27,476 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 59.964 -29806 6572.1 -36378 -36378 0.00026668 0.00028573 0.00032383 81944 2024-05-08 02:30:01,021 INFO [main.py:798]
{rank 0/128} MD step = 57000 step time: 00:00:00.288850 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 02:30:17,721 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 59.869 -29846 6561.7 -36408 -36408 0.00027621 0.00024763 0.00033335 82089 2024-05-08 02:30:48,700 INFO [main.py:798]
{rank 0/128} MD step = 57100 step time: 00:00:00.312053 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 02:31:17,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 11420 60.317 -29772 6610.8 -36383 -36383 0.0002524 0.00032383 0.00040955 82260 2024-05-08 02:31:50,156 INFO [main.py:798]
{rank 0/128} MD step = 57200 step time: 00:00:00.320666 Performance: 33.139 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 02:32:38,338 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 59.858 -29708 6560.5 -36269 -36269 0.00026192 0.00028573 0.00030478 82435 2024-05-08 02:33:10,144 INFO [main.py:798]
{rank 0/128} MD step = 57300 step time: 00:00:00.342698 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:33:30,648 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 60.077 -29681 6584.5 -36266 -36266 0.00020954 0.00033811 0.0004286 82589 2024-05-08 02:34:03,456 INFO [main.py:798]
{rank 0/128} MD step = 57400 step time: 00:00:00.381581 Performance: 33.107 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:34:18,223 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 59.693 -29808 6542.4 -36350 -36350 0.00023335 0.00020477 0.00029525 82721 2024-05-08 02:34:48,926 INFO [main.py:798]
{rank 0/128} MD step = 57500 step time: 00:00:00.297323 Performance: 33.115 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:35:10,966 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 59.972 -29745 6573 -36318 -36318 0.00019525 0.00028573 0.00043812 82881 2024-05-08 02:35:41,808 INFO [main.py:798]
{rank 0/128} MD step = 57600 step time: 00:00:00.334302 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:36:11,299 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 59.304 -29721 6499.8 -36221 -36221 0.00040955 0.00024763 0.0003524 83037 2024-05-08 02:36:40,227 INFO [main.py:798]
{rank 0/128} MD step = 57700 step time: 00:00:00.322140 Performance: 33.107 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:37:03,593 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 59.787 -29819 6552.7 -36372 -36372 0.00032383 0.00034288 0.0003524 83213 2024-05-08 02:37:31,397 INFO [main.py:798]
{rank 0/128} MD step = 57800 step time: 00:00:00.271145 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:37:50,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 59.777 -29583 6551.6 -36135 -36135 0.00019049 0.00030478 0.00036193 83385 2024-05-08 02:38:20,454 INFO [main.py:798]
{rank 0/128} MD step = 57900 step time: 00:00:00.266729 Performance: 33.112 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:38:43,658 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 60.727 -29488 6655.8 -36143 -36143 0.00026668 0.00030478 0.00043812 83520 2024-05-08 02:39:13,440 INFO [main.py:798]
{rank 0/128} MD step = 58000 step time: 00:00:00.290954 Performance: 33.111 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:39:30,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 59.621 -29736 6534.5 -36271 -36271 0.00028573 0.00022858 0.00049527 83665 2024-05-08 02:40:03,834 INFO [main.py:798]
{rank 0/128} MD step = 58100 step time: 00:00:00.266843 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:40:25,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 58.248 -29978 6384.1 -36362 -36362 0.00030478 7.6195e-05 0.00026668 83826 2024-05-08 02:40:52,622 INFO [main.py:798]
{rank 0/128} MD step = 58200 step time: 00:00:00.298838 Performance: 33.116 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:41:29,002 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 60.394 -29762 6619.2 -36381 -36381 0.00027621 0.00032383 0.0003524 84000 2024-05-08 02:41:58,203 INFO [main.py:798]
{rank 0/128} MD step = 58300 step time: 00:00:00.319748 Performance: 33.102 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:42:17,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 60.182 -29662 6596 -36258 -36258 0.00036669 0.00024287 0.00051431 84189 2024-05-08 02:42:55,654 INFO [main.py:798]
{rank 0/128} MD step = 58400 step time: 00:00:00.328575 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 02:43:22,673 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 59.912 -29811 6566.5 -36378 -36378 0.00016191 0.00030478 0.0003143 84329 2024-05-08 02:43:52,398 INFO [main.py:798]
{rank 0/128} MD step = 58500 step time: 00:00:00.328766 Performance: 33.091 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 02:44:10,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 59.546 -29882 6526.3 -36409 -36409 0.00025716 0.00026668 0.00050003 84505 2024-05-08 02:44:38,269 INFO [main.py:798]
{rank 0/128} MD step = 58600 step time: 00:00:00.378091 Performance: 33.098 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 02:44:57,748 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 59.874 -29636 6562.2 -36199 -36199 0.00015715 0.00028573 0.00045717 84723 2024-05-08 02:45:28,795 INFO [main.py:798]
{rank 0/128} MD step = 58700 step time: 00:00:00.279083 Performance: 33.100 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 02:45:45,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 59.264 -29792 6495.4 -36287 -36287 0.00013334 0.00025716 0.00043336 84841 2024-05-08 02:46:16,905 INFO [main.py:798]
{rank 0/128} MD step = 58800 step time: 00:00:00.327557 Performance: 33.104 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:46:34,623 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 60.311 -29749 6610.2 -36359 -36359 0.00024763 0.00032383 0.00047146 84995 2024-05-08 02:47:05,556 INFO [main.py:798]
{rank 0/128} MD step = 58900 step time: 00:00:00.389696 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:47:19,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 11780 59.275 -29906 6496.6 -36402 -36402 0.00029525 0.00026668 0.0003524 85138 2024-05-08 02:47:50,684 INFO [main.py:798]
{rank 0/128} MD step = 59000 step time: 00:00:00.305614 Performance: 33.116 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:48:42,114 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 60.007 -29909 6576.8 -36485 -36485 0.0001762 0.00034288 0.00034288 85275 2024-05-08 02:49:11,304 INFO [main.py:798]
{rank 0/128} MD step = 59100 step time: 00:00:00.347346 Performance: 33.085 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 02:49:26,378 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 60.602 -29816 6642 -36458 -36458 0.00020954 0.00015239 0.00044764 85459 2024-05-08 02:49:55,570 INFO [main.py:798]
{rank 0/128} MD step = 59200 step time: 00:00:00.263683 Performance: 33.094 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 02:50:13,001 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 60.84 -29603 6668.2 -36272 -36272 0.00026668 0.00038097 0.00030478 85643 2024-05-08 02:50:44,949 INFO [main.py:798]
{rank 0/128} MD step = 59300 step time: 00:00:00.324444 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 02:51:02,898 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 60.192 -29636 6597.1 -36233 -36233 0.0003905 0.00013334 0.00023811 85797 2024-05-08 02:51:32,514 INFO [main.py:798]
{rank 0/128} MD step = 59400 step time: 00:00:00.291116 Performance: 33.102 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:51:49,571 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 58.772 -30050 6441.4 -36492 -36492 0.00020001 0.00013334 0.00045717 85946 2024-05-08 02:52:19,962 INFO [main.py:798]
{rank 0/128} MD step = 59500 step time: 00:00:00.300201 Performance: 33.107 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:52:35,946 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 60.065 -29762 6583.2 -36345 -36345 0.00026668 0.00028573 0.00043812 86101 2024-05-08 02:53:05,933 INFO [main.py:798]
{rank 0/128} MD step = 59600 step time: 00:00:00.332630 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 02:54:26,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 59.693 -29812 6542.4 -36355 -36355 3.8097e-05 0.00025716 0.00041907 86272 2024-05-08 02:55:04,235 INFO [main.py:798]
{rank 0/128} MD step = 59700 step time: 00:00:00.269140 Performance: 33.043 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 02:55:21,289 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 59.909 -29713 6566.1 -36280 -36280 0.00025716 0.00020001 0.00040002 86429 2024-05-08 02:55:52,609 INFO [main.py:798]
{rank 0/128} MD step = 59800 step time: 00:00:00.285302 Performance: 33.047 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 02:56:15,987 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 60.185 -29773 6596.4 -36370 -36370 0.00026668 0.00034288 0.00030478 86590 2024-05-08 02:56:48,563 INFO [main.py:798]
{rank 0/128} MD step = 59900 step time: 00:00:00.289838 Performance: 33.043 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 02:57:16,371 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 59.678 -29942 6540.8 -36483 -36483 0.00023811 0.00022858 0.00038097 86751 2024-05-08 02:57:46,581 INFO [main.py:798]
{rank 0/128} MD step = 60000 step time: 00:00:00.269442 Performance: 33.037 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 02:58:00,343 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 60.335 -29766 6612.8 -36379 -36379 0.00028097 0.00022858 0.00032383 86899 2024-05-08 02:58:32,323 INFO [main.py:798]
{rank 0/128} MD step = 60100 step time: 00:00:00.293422 Performance: 33.044 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-08 02:58:49,224 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 59.96 -29673 6571.7 -36245 -36245 0.00013334 0.00024763 0.00040002 87063 2024-05-08 02:59:20,025 INFO [main.py:798]
{rank 0/128} MD step = 60200 step time: 00:00:00.300348 Performance: 33.049 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-08 02:59:36,256 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 60.289 -29654 6607.8 -36261 -36261 0.00017144 0.00024763 0.00032383 87223 2024-05-08 03:00:06,251 INFO [main.py:798]
{rank 0/128} MD step = 60300 step time: 00:00:00.310612 Performance: 33.056 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-08 03:00:18,868 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 59.991 -29898 6575.1 -36473 -36473 0.00022858 0.00013096 0.00024763 87335 2024-05-08 03:00:52,480 INFO [main.py:798]
{rank 0/128} MD step = 60400 step time: 00:00:00.313457 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-08 03:01:14,767 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 60.762 -29833 6659.6 -36493 -36493 0.00022858 0.00020954 0.00050479 87517 2024-05-08 03:01:45,019 INFO [main.py:798]
{rank 0/128} MD step = 60500 step time: 00:00:00.273429 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-08 03:02:00,524 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 60.224 -29852 6600.6 -36452 -36452 0.00019049 0.00036669 0.00037145 87690 2024-05-08 03:02:42,893 INFO [main.py:798]
{rank 0/128} MD step = 60600 step time: 00:00:00.363934 Performance: 33.056 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-08 03:02:58,802 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 59.82 -29815 6556.3 -36371 -36371 0.00030478 0.00027621 0.00041193 87863 2024-05-08 03:03:25,573 INFO [main.py:798]
{rank 0/128} MD step = 60700 step time: 00:00:00.289244 Performance: 33.066 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-08 03:03:40,542 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 60.447 -29858 6625.1 -36483 -36483 0.00027144 0.00029525 0.00053813 88006 2024-05-08 03:04:10,419 INFO [main.py:798]
{rank 0/128} MD step = 60800 step time: 00:00:00.281403 Performance: 33.073 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-08 03:04:29,337 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 60.469 -29671 6627.4 -36299 -36299 0.00020954 0.00032383 0.00029525 88188 2024-05-08 03:05:01,005 INFO [main.py:798]
{rank 0/128} MD step = 60900 step time: 00:00:00.282243 Performance: 33.075 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-08 03:05:21,781 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 59.93 -29757 6568.4 -36325 -36325 0.00020954 0.00027621 0.00028573 88349 2024-05-08 03:05:50,494 INFO [main.py:798]
{rank 0/128} MD step = 61000 step time: 00:00:00.321163 Performance: 33.078 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-08 03:06:05,535 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 60.135 -29929 6590.9 -36520 -36520 0.00022858 0.00021906 0.00036193 88483 2024-05-08 03:06:32,552 INFO [main.py:798]
{rank 0/128} MD step = 61100 step time: 00:00:00.265810 Performance: 33.089 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:06:47,744 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 60.612 -29675 6643.1 -36319 -36319 0.00028573 0.00026668 0.00046669 88649 2024-05-08 03:07:20,314 INFO [main.py:798]
{rank 0/128} MD step = 61200 step time: 00:00:01.388075 Performance: 33.093 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:07:36,898 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 59.777 -29858 6551.6 -36409 -36409 0.00020954 0.00043812 0.00051431 88806 2024-05-08 03:08:09,799 INFO [main.py:798]
{rank 0/128} MD step = 61300 step time: 00:00:00.297267 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:08:24,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 12260 60.13 -29924 6590.4 -36514 -36514 0.00016668 0.00032383 0.00024763 88938 2024-05-08 03:08:59,394 INFO [main.py:798]
{rank 0/128} MD step = 61400 step time: 00:00:00.303862 Performance: 33.099 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:09:20,802 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 60.534 -29776 6634.6 -36411 -36411 0.00021906 0.00026668 0.00046669 89131 2024-05-08 03:09:51,182 INFO [main.py:798]
{rank 0/128} MD step = 61500 step time: 00:00:00.337787 Performance: 33.099 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:10:14,424 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 60.019 -29877 6578.2 -36456 -36456 0.00030478 0.00027621 0.00034288 89265 2024-05-08 03:10:44,041 INFO [main.py:798]
{rank 0/128} MD step = 61600 step time: 00:00:00.317350 Performance: 33.098 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:11:07,923 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 59.436 -29967 6514.2 -36481 -36481 0.00014763 0.00022858 0.00037145 89442 2024-05-08 03:11:38,343 INFO [main.py:798]
{rank 0/128} MD step = 61700 step time: 00:00:00.270712 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:11:58,389 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 60.498 -29826 6630.6 -36456 -36456 0.00049527 0.00011905 0.00038097 89601 2024-05-08 03:12:31,228 INFO [main.py:798]
{rank 0/128} MD step = 61800 step time: 00:00:00.309985 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:12:47,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 12360 60.181 -29860 6595.9 -36456 -36456 0.00033811 0.00015239 0.0003143 89777 2024-05-08 03:13:21,932 INFO [main.py:798]
{rank 0/128} MD step = 61900 step time: 00:00:00.405824 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-08 03:13:38,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 59.123 -29954 6479.9 -36433 -36433 0.00026668 0.00038097 0.00030478 89948 2024-05-08 03:14:08,458 INFO [main.py:798]
{rank 0/128} MD step = 62000 step time: 00:00:00.323953 Performance: 33.103 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 03:14:22,757 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 59.472 -29967 6518.2 -36485 -36485 0.00023811 0.00022858 0.00015239 90126 2024-05-08 03:14:49,491 INFO [main.py:798]
{rank 0/128} MD step = 62100 step time: 00:00:00.322585 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 03:15:04,494 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 59.933 -29791 6568.7 -36360 -36360 0.00020954 0.00013334 0.00030478 90284 2024-05-08 03:15:32,310 INFO [main.py:798]
{rank 0/128} MD step = 62200 step time: 00:00:00.266760 Performance: 33.124 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 03:16:09,854 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 61.044 -29829 6690.5 -36519 -36519 0.00021906 0.00022858 0.00030478 90414 2024-05-08 03:16:40,168 INFO [main.py:798]
{rank 0/128} MD step = 62300 step time: 00:00:00.323793 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 03:16:54,294 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 60.063 -29769 6583 -36352 -36352 0.00016191 0.00030478 0.00043812 90599 2024-05-08 03:17:21,885 INFO [main.py:798]
{rank 0/128} MD step = 62400 step time: 00:00:00.305100 Performance: 33.119 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 03:17:39,513 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 60.846 -29659 6668.8 -36328 -36328 0.0003143 0.00026668 0.00036193 90739 2024-05-08 03:18:06,075 INFO [main.py:798]
{rank 0/128} MD step = 62500 step time: 00:00:00.277436 Performance: 33.127 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-08 03:18:28,421 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 59.616 -29844 6534 -36378 -36378 0.00015239 0.00026668 0.00023811 90887 2024-05-08 03:19:02,107 INFO [main.py:798]
{rank 0/128} MD step = 62600 step time: 00:00:00.311326 Performance: 33.123 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 03:19:18,165 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 61.775 -29663 6770.6 -36433 -36433 0.00026668 0.00028573 0.00026668 91035 2024-05-08 03:19:45,325 INFO [main.py:798]
{rank 0/128} MD step = 62700 step time: 00:00:00.270028 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-08 03:20:02,406 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 60.357 -29907 6615.2 -36522 -36522 0.00019525 0.00030478 0.00040955 91206 2024-05-08 03:20:32,088 INFO [main.py:798]
{rank 0/128} MD step = 62800 step time: 00:00:00.402550 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:21:00,733 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 60.827 -29769 6666.7 -36436 -36436 0.00019049 0.00023811 0.00027621 91320 2024-05-08 03:21:26,037 INFO [main.py:798]
{rank 0/128} MD step = 62900 step time: 00:00:00.260472 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:21:43,460 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 59.337 -29916 6503.4 -36419 -36419 0.00038097 0.00024763 7.6195e-05 91525 2024-05-08 03:22:11,226 INFO [main.py:798]
{rank 0/128} MD step = 63000 step time: 00:00:00.272577 Performance: 33.143 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:22:26,126 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 60.311 -29779 6610.1 -36389 -36389 3.8097e-05 0.00015239 0.00036193 91667 2024-05-08 03:22:52,239 INFO [main.py:798]
{rank 0/128} MD step = 63100 step time: 00:00:00.275722 Performance: 33.154 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:23:07,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 12620 60.71 -29722 6653.9 -36375 -36375 0.00041907 0.00021906 0.00022858 91843 2024-05-08 03:23:35,991 INFO [main.py:798]
{rank 0/128} MD step = 63200 step time: 00:00:00.267069 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:24:05,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 60.339 -29817 6613.2 -36430 -36430 0.00024763 0.00019049 0.00045717 92026 2024-05-08 03:24:37,323 INFO [main.py:798]
{rank 0/128} MD step = 63300 step time: 00:00:00.351904 Performance: 33.153 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:24:57,681 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 60.042 -29816 6580.7 -36397 -36397 0.00026668 0.00020954 0.00040002 92178 2024-05-08 03:25:29,549 INFO [main.py:798]
{rank 0/128} MD step = 63400 step time: 00:00:00.319838 Performance: 33.153 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:25:45,182 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 60.128 -29896 6590.1 -36486 -36486 0.00024763 0.00022858 0.00022858 92328 2024-05-08 03:26:13,816 INFO [main.py:798]
{rank 0/128} MD step = 63500 step time: 00:00:00.301569 Performance: 33.161 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:26:39,206 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 59.773 -30044 6551.2 -36595 -36595 0.00033335 0.00015239 0.00020954 92451 2024-05-08 03:27:11,708 INFO [main.py:798]
{rank 0/128} MD step = 63600 step time: 00:00:00.308688 Performance: 33.155 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:27:32,768 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 59.552 -29778 6527 -36305 -36305 0.00024763 0.00016191 0.00041907 92651 2024-05-08 03:28:06,804 INFO [main.py:798]
{rank 0/128} MD step = 63700 step time: 00:00:00.293978 Performance: 33.152 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:28:24,802 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 59.522 -29877 6523.7 -36400 -36400 0.00022858 6.667e-05 0.00045717 92785 2024-05-08 03:28:55,631 INFO [main.py:798]
{rank 0/128} MD step = 63800 step time: 00:00:00.274403 Performance: 33.155 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:29:10,246 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 60.043 -29775 6580.8 -36355 -36355 0.00018096 0.00015239 0.00022858 92940 2024-05-08 03:29:39,932 INFO [main.py:798]
{rank 0/128} MD step = 63900 step time: 00:00:00.305270 Performance: 33.163 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:29:56,575 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 60.509 -29652 6631.8 -36284 -36284 9.5243e-05 0.00019049 0.00030478 93150 2024-05-08 03:30:30,064 INFO [main.py:798]
{rank 0/128} MD step = 64000 step time: 00:00:00.320150 Performance: 33.165 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:30:51,152 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 59.837 -29872 6558.3 -36430 -36430 0.00015239 0.00040002 0.00032383 93254 2024-05-08 03:31:20,452 INFO [main.py:798]
{rank 0/128} MD step = 64100 step time: 00:00:00.268770 Performance: 33.167 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:31:38,917 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 60.399 -29766 6619.9 -36386 -36386 0.00022858 0.00028573 0.00046669 93439 2024-05-08 03:32:09,800 INFO [main.py:798]
{rank 0/128} MD step = 64200 step time: 00:00:00.304322 Performance: 33.169 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-08 03:32:27,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 60.089 -29945 6585.8 -36530 -36530 0.00019049 0.00041907 0.00038574 93545 2024-05-08 03:32:58,643 INFO [main.py:798]
{rank 0/128} MD step = 64300 step time: 00:00:00.287708 Performance: 33.173 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 03:33:17,994 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 60.756 -29790 6658.9 -36449 -36449 0.00037145 0.00017144 0.00052384 93704 2024-05-08 03:33:52,164 INFO [main.py:798]
{rank 0/128} MD step = 64400 step time: 00:00:00.314488 Performance: 33.171 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-08 03:34:10,903 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 60.433 -29785 6623.5 -36409 -36409 0.00019049 0.00021906 0.00034288 93867 2024-05-08 03:34:42,929 INFO [main.py:798]
{rank 0/128} MD step = 64500 step time: 00:00:00.336475 Performance: 33.173 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 03:35:01,993 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 59.954 -29932 6571.1 -36503 -36503 0.00015239 8.5719e-05 0.00030478 94029 2024-05-08 03:35:32,937 INFO [main.py:798]
{rank 0/128} MD step = 64600 step time: 00:00:00.307617 Performance: 33.175 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 03:35:50,657 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 58.795 -30036 6444 -36480 -36480 0.00010477 0.00022858 0.00023811 94177 2024-05-08 03:36:19,265 INFO [main.py:798]
{rank 0/128} MD step = 64700 step time: 00:00:00.270869 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 03:36:35,568 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 60.029 -29800 6579.2 -36379 -36379 0.00025716 0.00022858 0.00045717 94357 2024-05-08 03:37:08,614 INFO [main.py:798]
{rank 0/128} MD step = 64800 step time: 00:00:00.285480 Performance: 33.183 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 03:37:30,941 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 60.174 -29699 6595.2 -36294 -36294 0.00026668 0.00024763 0.00040002 94524 2024-05-08 03:38:03,614 INFO [main.py:798]
{rank 0/128} MD step = 64900 step time: 00:00:00.319009 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 03:38:35,922 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 60.461 -29894 6626.6 -36521 -36521 0.00015239 0.00019049 0.0003905 94673 2024-05-08 03:39:07,416 INFO [main.py:798]
{rank 0/128} MD step = 65000 step time: 00:00:00.310733 Performance: 33.169 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:39:28,767 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 59.033 -30018 6470.1 -36488 -36488 0.00030478 7.6195e-05 0.00028573 94853 2024-05-08 03:39:57,813 INFO [main.py:798]
{rank 0/128} MD step = 65100 step time: 00:00:00.279122 Performance: 33.170 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-08 03:40:28,988 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 60.082 -29777 6585.1 -36362 -36362 0.00029525 0.00019049 0.00024763 95028 2024-05-08 03:41:00,747 INFO [main.py:798]
{rank 0/128} MD step = 65200 step time: 00:00:00.331979 Performance: 33.160 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:41:45,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 60.01 -29995 6577.2 -36572 -36572 0.00015239 0.00030478 0.00040002 95134 2024-05-08 03:42:17,489 INFO [main.py:798]
{rank 0/128} MD step = 65300 step time: 00:00:00.325520 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:42:36,910 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 60.386 -29863 6618.4 -36482 -36482 0.00018096 0.00022382 0.00022858 95315 2024-05-08 03:43:13,720 INFO [main.py:798]
{rank 0/128} MD step = 65400 step time: 00:00:00.361871 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-08 03:43:27,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 60.069 -29813 6583.7 -36397 -36397 0.00019049 0.00028573 0.00028573 95466 2024-05-08 03:44:02,860 INFO [main.py:798]
{rank 0/128} MD step = 65500 step time: 00:00:00.362514 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:44:20,256 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 59.654 -30079 6538.1 -36617 -36617 0.00011429 0.00028573 0.00027621 95631 2024-05-08 03:44:48,085 INFO [main.py:798]
{rank 0/128} MD step = 65600 step time: 00:00:00.302609 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:45:00,555 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 61.011 -29734 6686.9 -36421 -36421 0.00017144 0.00028573 0.00043812 95830 2024-05-08 03:45:42,786 INFO [main.py:798]
{rank 0/128} MD step = 65700 step time: 00:00:00.362206 Performance: 33.139 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:46:00,288 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 60.001 -29872 6576.1 -36448 -36448 8.5719e-05 0.00016191 0.00021906 96002 2024-05-08 03:46:30,857 INFO [main.py:798]
{rank 0/128} MD step = 65800 step time: 00:00:00.362393 Performance: 33.143 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:46:50,776 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 59.68 -29978 6541 -36519 -36519 0.00012382 0.00024763 0.00043812 96138 2024-05-08 03:47:19,277 INFO [main.py:798]
{rank 0/128} MD step = 65900 step time: 00:00:00.339470 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:47:40,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 60.108 -29909 6588 -36497 -36497 0.00015239 0.00030478 0.00041431 96327 2024-05-08 03:48:10,635 INFO [main.py:798]
{rank 0/128} MD step = 66000 step time: 00:00:00.383760 Performance: 33.147 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:48:36,761 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 60.259 -29944 6604.5 -36548 -36548 0.00020954 0.00026668 0.00036193 96458 2024-05-08 03:49:03,418 INFO [main.py:798]
{rank 0/128} MD step = 66100 step time: 00:00:00.250815 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:49:23,845 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 60.136 -29808 6591 -36399 -36399 0.00033335 0.00019049 0.0003905 96606 2024-05-08 03:49:53,986 INFO [main.py:798]
{rank 0/128} MD step = 66200 step time: 00:00:00.304201 Performance: 33.148 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:50:15,764 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 60.731 -29877 6656.2 -36533 -36533 5.7146e-05 0.00028097 0.00049527 96754 2024-05-08 03:50:44,082 INFO [main.py:798]
{rank 0/128} MD step = 66300 step time: 00:00:00.258738 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:51:02,303 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 59.822 -29923 6556.5 -36479 -36479 0.00029049 0.00018096 0.00028573 96926 2024-05-08 03:51:34,748 INFO [main.py:798]
{rank 0/128} MD step = 66400 step time: 00:00:00.275403 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 03:51:52,509 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 60.74 -29766 6657.2 -36423 -36423 0.00021906 0.00024763 0.00038097 97096 2024-05-08 03:52:22,936 INFO [main.py:798]
{rank 0/128} MD step = 66500 step time: 00:00:00.270224 Performance: 33.155 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:52:44,443 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 59.457 -29927 6516.6 -36444 -36444 0.00015239 0.00019049 0.00038097 97240 2024-05-08 03:53:11,504 INFO [main.py:798]
{rank 0/128} MD step = 66600 step time: 00:00:00.250447 Performance: 33.159 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:53:33,326 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 59.516 -29906 6523 -36429 -36429 0 0.00017144 0.00037145 97407 2024-05-08 03:54:09,142 INFO [main.py:798]
{rank 0/128} MD step = 66700 step time: 00:00:00.275571 Performance: 33.153 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:54:26,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 13340 60.164 -29730 6594 -36324 -36324 7.6195e-05 0.00011429 0.0002524 97561 2024-05-08 03:55:00,602 INFO [main.py:798]
{rank 0/128} MD step = 66800 step time: 00:00:00.270006 Performance: 33.154 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:55:21,738 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 60.204 -29877 6598.4 -36476 -36476 0.00022858 0.00028573 0.00040955 97694 2024-05-08 03:55:52,912 INFO [main.py:798]
{rank 0/128} MD step = 66900 step time: 00:00:00.275883 Performance: 33.154 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:56:10,209 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 60.136 -29860 6591 -36451 -36451 0.00027621 0.00028573 0.00043812 97879 2024-05-08 03:56:43,578 INFO [main.py:798]
{rank 0/128} MD step = 67000 step time: 00:00:00.329049 Performance: 33.155 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:57:03,275 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 60.586 -29875 6640.3 -36516 -36516 0.00020954 0.00022858 0.00054289 98033 2024-05-08 03:57:34,573 INFO [main.py:798]
{rank 0/128} MD step = 67100 step time: 00:00:00.280753 Performance: 33.156 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:57:53,152 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 59.748 -29851 6548.5 -36400 -36400 0.00022858 0.00022858 0.00040002 98209 2024-05-08 03:58:22,150 INFO [main.py:798]
{rank 0/128} MD step = 67200 step time: 00:00:00.289188 Performance: 33.160 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:58:38,284 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 59.298 -29906 6499.2 -36405 -36405 0.00015715 0.00034288 0.00025716 98372 2024-05-08 03:59:11,003 INFO [main.py:798]
{rank 0/128} MD step = 67300 step time: 00:00:00.345462 Performance: 33.164 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 03:59:33,680 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 59.866 -30014 6561.4 -36576 -36576 3.8097e-05 0.00019049 0.00050003 98534 2024-05-08 04:00:02,439 INFO [main.py:798]
{rank 0/128} MD step = 67400 step time: 00:00:00.312050 Performance: 33.164 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:00:19,073 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 59.831 -30152 6557.6 -36709 -36709 7.6195e-05 0.00017144 0.00034288 98716 2024-05-08 04:00:50,438 INFO [main.py:798]
{rank 0/128} MD step = 67500 step time: 00:00:00.292579 Performance: 33.168 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:01:07,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 60.106 -30356 6587.7 -36944 -36944 6.667e-05 0.00015239 0.00040478 98832 2024-05-08 04:01:40,990 INFO [main.py:798]
{rank 0/128} MD step = 67600 step time: 00:00:00.288820 Performance: 33.169 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-08 04:01:58,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 58.912 -30446 6456.8 -36903 -36903 0.00026668 0.00024763 0.00036193 99041 2024-05-08 04:02:29,741 INFO [main.py:798]
{rank 0/128} MD step = 67700 step time: 00:00:00.268418 Performance: 33.173 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:02:56,355 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 59.647 -30414 6537.4 -36951 -36951 0.00019049 0.00018572 0.00059051 99196 2024-05-08 04:03:27,070 INFO [main.py:798]
{rank 0/128} MD step = 67800 step time: 00:00:00.298610 Performance: 33.168 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:03:53,515 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 60.097 -30399 6586.7 -36986 -36986 5.7146e-05 0.00019049 0.00038097 99320 2024-05-08 04:04:24,951 INFO [main.py:798]
{rank 0/128} MD step = 67900 step time: 00:00:00.382689 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:04:40,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 13580 60.316 -30229 6610.7 -36840 -36840 0.00011429 0.00021906 0.00053336 99494 2024-05-08 04:05:13,192 INFO [main.py:798]
{rank 0/128} MD step = 68000 step time: 00:00:00.353154 Performance: 33.166 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:05:37,214 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 60.125 -30234 6589.8 -36824 -36824 0.00017144 0.00020001 0.0004286 99672 2024-05-08 04:06:08,315 INFO [main.py:798]
{rank 0/128} MD step = 68100 step time: 00:00:00.297554 Performance: 33.163 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:06:24,208 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 59.929 -30251 6568.3 -36819 -36819 0.00016191 0.00027144 0.00026668 99813 2024-05-08 04:06:55,090 INFO [main.py:798]
{rank 0/128} MD step = 68200 step time: 00:00:00.340414 Performance: 33.168 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:07:07,220 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 60.244 -30195 6602.8 -36798 -36798 -2.8573e-05 0.00020954 0.0003524 1e+05 2024-05-08 04:07:41,105 INFO [main.py:798]
{rank 0/128} MD step = 68300 step time: 00:00:00.296022 Performance: 33.174 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:07:57,602 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 60.481 -30366 6628.8 -36995 -36995 0.00034288 9.5243e-05 0.00020001 1.0016e+05 2024-05-08 04:08:28,822 INFO [main.py:798]
{rank 0/128} MD step = 68400 step time: 00:00:00.308146 Performance: 33.178 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:08:53,333 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 59.547 -30251 6526.4 -36778 -36778 0.0004024 0.00034288 0.00040955 1.0034e+05 2024-05-08 04:09:29,971 INFO [main.py:798]
{rank 0/128} MD step = 68500 step time: 00:00:00.360110 Performance: 33.169 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-08 04:09:45,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 60.39 -30305 6618.9 -36924 -36924 0.00019049 0.00019049 0.00033335 1.0049e+05 2024-05-08 04:10:17,326 INFO [main.py:798]
{rank 0/128} MD step = 68600 step time: 00:00:00.337610 Performance: 33.174 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:10:31,347 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 60.709 -30324 6653.8 -36978 -36978 0.00014287 -3.8097e-05 0.00020954 1.0064e+05 2024-05-08 04:11:04,835 INFO [main.py:798]
{rank 0/128} MD step = 68700 step time: 00:00:00.315098 Performance: 33.178 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:11:18,243 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 60.597 -30262 6641.5 -36904 -36904 2.8573e-05 0.00013334 0.00043812 1.0081e+05 2024-05-08 04:11:48,223 INFO [main.py:798]
{rank 0/128} MD step = 68800 step time: 00:00:00.341838 Performance: 33.186 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:12:03,067 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 60.124 -30144 6589.7 -36734 -36734 0.00032383 0.00013334 0.00041907 1.01e+05 2024-05-08 04:12:36,137 INFO [main.py:798]
{rank 0/128} MD step = 68900 step time: 00:00:00.286848 Performance: 33.190 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 04:13:00,741 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 58.896 -30378 6455.1 -36833 -36833 0.00011429 2.8573e-05 0.00047146 1.0117e+05 2024-05-08 04:13:32,173 INFO [main.py:798]
{rank 0/128} MD step = 69000 step time: 00:00:00.324200 Performance: 33.186 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:13:51,570 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 59.451 -30495 6515.9 -37011 -37011 0.0001762 0.00022382 0.00045717 1.013e+05 2024-05-08 04:14:23,710 INFO [main.py:798]
{rank 0/128} MD step = 69100 step time: 00:00:00.355409 Performance: 33.187 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 04:14:36,117 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 59.686 -30331 6541.7 -36873 -36873 0.00030478 0.00030478 0.00053336 1.0151e+05 2024-05-08 04:15:08,065 INFO [main.py:798]
{rank 0/128} MD step = 69200 step time: 00:00:00.388237 Performance: 33.194 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 04:15:21,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 60.637 -30243 6645.9 -36889 -36889 7.6195e-05 0.00022858 0.0003143 1.0167e+05 2024-05-08 04:15:51,015 INFO [main.py:798]
{rank 0/128} MD step = 69300 step time: 00:00:00.290805 Performance: 33.202 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 04:16:06,634 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 60.888 -30064 6673.4 -36737 -36737 0.00025001 -0.00010477 0.00041907 1.0186e+05 2024-05-08 04:16:36,617 INFO [main.py:798]
{rank 0/128} MD step = 69400 step time: 00:00:00.309107 Performance: 33.208 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 04:16:50,172 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 60.298 -30192 6608.7 -36801 -36801 0.00016668 9.0481e-05 0.00032383 1.0204e+05 2024-05-08 04:17:20,793 INFO [main.py:798]
{rank 0/128} MD step = 69500 step time: 00:00:00.275827 Performance: 33.215 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 04:17:35,835 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 59.198 -30328 6488.1 -36816 -36816 0.00027621 3.8097e-05 0.00021906 1.0219e+05 2024-05-08 04:18:09,016 INFO [main.py:798]
{rank 0/128} MD step = 69600 step time: 00:00:00.300672 Performance: 33.219 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-08 04:18:23,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 13920 59.465 -30277 6517.4 -36794 -36794 0.00022858 8.5719e-05 0.00054289 1.0232e+05 2024-05-08 04:18:57,852 INFO [main.py:798]
{rank 0/128} MD step = 69700 step time: 00:00:00.293074 Performance: 33.222 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 04:19:22,095 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 60.161 -30194 6593.8 -36788 -36788 0.00022858 0.00020239 0.00011429 1.0251e+05 2024-05-08 04:19:57,410 INFO [main.py:798]
{rank 0/128} MD step = 69800 step time: 00:00:00.350780 Performance: 33.215 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 04:20:48,837 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 59.998 -30222 6575.8 -36798 -36798 0.00026668 8.5719e-05 0.00048574 1.0268e+05 2024-05-08 04:21:21,623 INFO [main.py:798]
{rank 0/128} MD step = 69900 step time: 00:00:00.325384 Performance: 33.185 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:21:43,829 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 60.341 -30172 6613.5 -36785 -36785 0.00015715 7.6195e-05 0.00043812 1.0286e+05 2024-05-08 04:22:12,149 INFO [main.py:798]
{rank 0/128} MD step = 70000 step time: 00:00:00.251133 Performance: 33.187 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 04:22:33,594 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 59.646 -30356 6537.3 -36893 -36893 0.00030478 3.8097e-05 0.00050479 1.0298e+05 2024-05-08 04:23:08,404 INFO [main.py:798]
{rank 0/128} MD step = 70100 step time: 00:00:00.427700 Performance: 33.183 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:24:06,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 59.959 -30277 6571.5 -36848 -36848 0.00024763 -0.00015239 0.00051431 1.0318e+05 2024-05-08 04:24:36,527 INFO [main.py:798]
{rank 0/128} MD step = 70200 step time: 00:00:00.333871 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:24:53,709 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 60.37 -30339 6616.6 -36955 -36955 0.00014287 0.00025716 0.00030478 1.0333e+05 2024-05-08 04:25:26,946 INFO [main.py:798]
{rank 0/128} MD step = 70300 step time: 00:00:00.312527 Performance: 33.152 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:25:55,063 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 58.907 -30428 6456.3 -36884 -36884 -4.286e-05 0.0001381 0.00051431 1.0355e+05 2024-05-08 04:26:26,708 INFO [main.py:798]
{rank 0/128} MD step = 70400 step time: 00:00:00.328171 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:26:47,568 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 59.869 -30220 6561.7 -36782 -36782 6.667e-05 -3.8097e-05 0.00053336 1.0372e+05 2024-05-08 04:27:16,454 INFO [main.py:798]
{rank 0/128} MD step = 70500 step time: 00:00:00.326839 Performance: 33.147 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:27:36,582 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 60.152 -30239 6592.8 -36832 -36832 0.00020001 5.4765e-05 0.00044764 1.0387e+05 2024-05-08 04:28:10,337 INFO [main.py:798]
{rank 0/128} MD step = 70600 step time: 00:00:00.286567 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:28:36,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 59.377 -30274 6507.8 -36782 -36782 0.00022858 7.6195e-05 0.00041907 1.0407e+05 2024-05-08 04:29:07,470 INFO [main.py:798]
{rank 0/128} MD step = 70700 step time: 00:00:00.346920 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:29:28,092 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 58.782 -30435 6442.6 -36878 -36878 0.00010953 0.00016191 0.00047622 1.0422e+05 2024-05-08 04:30:02,303 INFO [main.py:798]
{rank 0/128} MD step = 70800 step time: 00:00:00.321377 Performance: 33.139 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:30:23,968 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 59.648 -30403 6537.5 -36940 -36940 6.667e-05 -1.4287e-05 0.00041907 1.0438e+05 2024-05-08 04:30:57,940 INFO [main.py:798]
{rank 0/128} MD step = 70900 step time: 00:00:00.310445 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:31:21,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 60.436 -30312 6623.9 -36936 -36936 0.00015239 0.00020001 0.00022382 1.0455e+05 2024-05-08 04:31:49,392 INFO [main.py:798]
{rank 0/128} MD step = 71000 step time: 00:00:00.257598 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:32:19,914 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 60.143 -30344 6591.7 -36936 -36936 0.00020001 1.9049e-05 0.00038097 1.0472e+05 2024-05-08 04:32:55,135 INFO [main.py:798]
{rank 0/128} MD step = 71100 step time: 00:00:00.266406 Performance: 33.124 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 04:33:14,014 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 59.818 -30405 6556.1 -36961 -36961 0.00024763 -0.00016191 0.00041907 1.0488e+05 2024-05-08 04:33:45,939 INFO [main.py:798]
{rank 0/128} MD step = 71200 step time: 00:00:00.317036 Performance: 33.125 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 04:34:03,534 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 59.896 -30439 6564.7 -37004 -37004 4.7622e-05 9.5243e-05 0.00048574 1.0503e+05 2024-05-08 04:34:37,131 INFO [main.py:798]
{rank 0/128} MD step = 71300 step time: 00:00:00.260669 Performance: 33.126 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-08 04:34:57,110 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 59.877 -30412 6562.6 -36975 -36975 0.00019049 0.00013334 0.0004286 1.0519e+05 2024-05-08 04:35:29,035 INFO [main.py:798]
{rank 0/128} MD step = 71400 step time: 00:00:00.286099 Performance: 33.126 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-08 04:35:42,799 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 60.423 -30161 6622.4 -36784 -36784 0.00014287 4.7622e-06 0.00028573 1.0538e+05 2024-05-08 04:36:09,809 INFO [main.py:798]
{rank 0/128} MD step = 71500 step time: 00:00:00.265309 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:36:27,882 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 59.484 -30350 6519.5 -36869 -36869 0.00019049 2.8573e-05 0.00022858 1.0558e+05 2024-05-08 04:36:57,711 INFO [main.py:798]
{rank 0/128} MD step = 71600 step time: 00:00:00.279142 Performance: 33.140 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:37:12,794 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 60.29 -30451 6607.8 -37059 -37059 0.00030478 0.00026668 0.00040002 1.057e+05 2024-05-08 04:37:45,128 INFO [main.py:798]
{rank 0/128} MD step = 71700 step time: 00:00:00.332884 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:38:03,638 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 59.891 -30482 6564.1 -37046 -37046 0 -7.6195e-05 0.00036193 1.0589e+05 2024-05-08 04:38:36,022 INFO [main.py:798]
{rank 0/128} MD step = 71800 step time: 00:00:00.270316 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:38:51,147 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 60.324 -30345 6611.6 -36956 -36956 0.00011429 7.6195e-05 0.00026192 1.061e+05 2024-05-08 04:39:25,171 INFO [main.py:798]
{rank 0/128} MD step = 71900 step time: 00:00:00.316972 Performance: 33.148 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:39:42,409 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 59.307 -30447 6500.1 -36948 -36948 0.00020477 -0.00025716 0.0002524 1.0631e+05 2024-05-08 04:40:17,616 INFO [main.py:798]
{rank 0/128} MD step = 72000 step time: 00:00:00.328618 Performance: 33.148 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:40:47,000 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 59.742 -30496 6547.8 -37044 -37044 -9.5243e-05 0 0.00037145 1.0647e+05 2024-05-08 04:41:17,771 INFO [main.py:798]
{rank 0/128} MD step = 72100 step time: 00:00:00.292941 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:41:39,108 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 59.077 -30585 6474.9 -37060 -37060 0.00019049 -2.8573e-05 0.00032383 1.0665e+05 2024-05-08 04:42:21,826 INFO [main.py:798]
{rank 0/128} MD step = 72200 step time: 00:00:00.344351 Performance: 33.130 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-08 04:42:37,087 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 60.761 -30382 6659.5 -37042 -37042 0.00016191 3.8097e-05 0.00045717 1.068e+05 2024-05-08 04:43:08,643 INFO [main.py:798]
{rank 0/128} MD step = 72300 step time: 00:00:00.345962 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:43:26,402 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 59.054 -30609 6472.3 -37081 -37081 0.00017144 1.9049e-05 0.0002143 1.0695e+05 2024-05-08 04:43:57,287 INFO [main.py:798]
{rank 0/128} MD step = 72400 step time: 00:00:00.383621 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:44:16,147 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 59.824 -30568 6556.8 -37125 -37125 7.6195e-05 -7.1433e-05 0.00040002 1.0709e+05 2024-05-08 04:44:46,610 INFO [main.py:798]
{rank 0/128} MD step = 72500 step time: 00:00:00.275579 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:45:15,034 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 60.971 -30266 6682.5 -36948 -36948 0.00018096 -4.7622e-05 0.00044764 1.0731e+05 2024-05-08 04:45:42,980 INFO [main.py:798]
{rank 0/128} MD step = 72600 step time: 00:00:00.306167 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:46:04,442 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 60.467 -30528 6627.2 -37155 -37155 4.7622e-05 7.6195e-05 0.0003524 1.0743e+05 2024-05-08 04:46:35,550 INFO [main.py:798]
{rank 0/128} MD step = 72700 step time: 00:00:00.323232 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:46:55,596 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 60.227 -30449 6600.9 -37050 -37050 -0.00014287 0.00017144 0.00040002 1.0762e+05 2024-05-08 04:47:29,765 INFO [main.py:798]
{rank 0/128} MD step = 72800 step time: 00:00:00.286405 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:47:49,930 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 60.6 -30282 6641.9 -36924 -36924 -3.8097e-05 0.00011429 0.00034288 1.0782e+05 2024-05-08 04:48:21,042 INFO [main.py:798]
{rank 0/128} MD step = 72900 step time: 00:00:00.316806 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:48:39,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 14580 60.48 -30348 6628.7 -36977 -36977 0.00028573 0.00015239 0.00037145 1.0797e+05 2024-05-08 04:49:08,427 INFO [main.py:798]
{rank 0/128} MD step = 73000 step time: 00:00:00.344727 Performance: 33.140 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:49:22,193 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 60.162 -30325 6593.8 -36919 -36919 0.00030478 0.0001381 0.00034288 1.0817e+05 2024-05-08 04:49:53,570 INFO [main.py:798]
{rank 0/128} MD step = 73100 step time: 00:00:00.304306 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:50:06,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 59.373 -30386 6507.4 -36893 -36893 0.00011429 -0.00015239 0.00045717 1.0831e+05 2024-05-08 04:50:39,514 INFO [main.py:798]
{rank 0/128} MD step = 73200 step time: 00:00:00.301086 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-08 04:50:52,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 14640 59.756 -30280 6549.3 -36829 -36829 0.00016191 0 0.00026192 1.0849e+05 2024-05-08 04:51:26,359 INFO [main.py:798]
{rank 0/128} MD step = 73300 step time: 00:00:00.308777 Performance: 33.156 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:51:40,969 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 60.46 -30141 6626.5 -36768 -36768 8.5719e-05 0.00022858 0.00036193 1.0869e+05 2024-05-08 04:52:12,470 INFO [main.py:798]
{rank 0/128} MD step = 73400 step time: 00:00:00.295734 Performance: 33.161 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:52:24,522 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 60.729 -30343 6656 -36999 -36999 -3.8097e-05 -0.00028573 0.00038574 1.0881e+05 2024-05-08 04:52:57,748 INFO [main.py:798]
{rank 0/128} MD step = 73500 step time: 00:00:00.308233 Performance: 33.167 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-08 04:53:11,740 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 59.522 -30348 6523.7 -36871 -36871 -8.5719e-05 7.6195e-05 0.00038097 1.0897e+05 2024-05-08 04:53:43,730 INFO [main.py:798]
{rank 0/128} MD step = 73600 step time: 00:00:00.316656 Performance: 33.172 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:53:58,162 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 59.915 -30431 6566.7 -36998 -36998 7.6195e-05 0.00013334 0.00017144 1.091e+05 2024-05-08 04:54:29,700 INFO [main.py:798]
{rank 0/128} MD step = 73700 step time: 00:00:00.287047 Performance: 33.177 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:54:44,784 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 60.218 -30267 6600 -36867 -36867 0.00020954 7.6195e-05 0.00055241 1.0931e+05 2024-05-08 04:55:15,468 INFO [main.py:798]
{rank 0/128} MD step = 73800 step time: 00:00:00.304882 Performance: 33.183 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-08 04:55:29,421 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 59.72 -30212 6545.4 -36757 -36757 -1.9049e-05 -1.9049e-05 0.0003524 1.0952e+05 2024-05-08 04:56:02,042 INFO [main.py:798]
{rank 0/128} MD step = 73900 step time: 00:00:00.352975 Performance: 33.188 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 04:56:12,102 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 60.292 -30298 6608.1 -36906 -36906 5.7146e-05 -7.6195e-05 0.00032383 1.0969e+05 2024-05-08 04:56:46,086 INFO [main.py:798]
{rank 0/128} MD step = 74000 step time: 00:00:00.325002 Performance: 33.194 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 04:57:04,279 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 59.989 -30284 6574.8 -36859 -36859 0.00013334 -5.7146e-05 0.00036193 1.0984e+05 2024-05-08 04:57:33,466 INFO [main.py:798]
{rank 0/128} MD step = 74100 step time: 00:00:00.333476 Performance: 33.199 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 04:57:47,537 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 59.897 -30282 6564.8 -36847 -36847 7.6195e-05 0.00020954 0.00053336 1.1002e+05 2024-05-08 04:58:19,501 INFO [main.py:798]
{rank 0/128} MD step = 74200 step time: 00:00:00.307091 Performance: 33.204 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 04:58:31,733 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 60.011 -30264 6577.3 -36842 -36842 0.00014287 0.00015239 0.00019049 1.1018e+05 2024-05-08 04:59:01,858 INFO [main.py:798]
{rank 0/128} MD step = 74300 step time: 00:00:00.265065 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 04:59:14,606 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 59.461 -30379 6517 -36896 -36896 0.00030478 7.6195e-05 0.00049527 1.1034e+05 2024-05-08 04:59:45,469 INFO [main.py:798]
{rank 0/128} MD step = 74400 step time: 00:00:00.299403 Performance: 33.219 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-08 05:00:02,277 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 60.565 -30203 6638 -36841 -36841 0.00010477 0.00015239 0.00028573 1.105e+05 2024-05-08 05:00:32,256 INFO [main.py:798]
{rank 0/128} MD step = 74500 step time: 00:00:00.283160 Performance: 33.224 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:00:48,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 59.346 -30300 6504.4 -36805 -36805 0.00010239 -1.9049e-05 0.00030478 1.1066e+05 2024-05-08 05:01:21,961 INFO [main.py:798]
{rank 0/128} MD step = 74600 step time: 00:00:00.340448 Performance: 33.226 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:01:38,221 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 60.654 -30196 6647.8 -36843 -36843 0.00014287 7.6195e-05 0.00049527 1.1084e+05 2024-05-08 05:02:08,829 INFO [main.py:798]
{rank 0/128} MD step = 74700 step time: 00:00:00.316262 Performance: 33.230 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:02:29,328 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 60.32 -30301 6611.2 -36912 -36912 0.00024763 0.00022858 0.00032383 1.1095e+05 2024-05-08 05:02:57,829 INFO [main.py:798]
{rank 0/128} MD step = 74800 step time: 00:00:00.265829 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:03:12,886 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 60.148 -30270 6592.3 -36863 -36863 0.00015239 0.00026668 0.0003905 1.1112e+05 2024-05-08 05:03:42,552 INFO [main.py:798]
{rank 0/128} MD step = 74900 step time: 00:00:00.263577 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:03:57,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 14980 60.521 -30262 6633.2 -36895 -36895 0.00036193 -0.00010001 0.00038097 1.1131e+05 2024-05-08 05:04:37,947 INFO [main.py:798]
{rank 0/128} MD step = 75000 step time: 00:00:00.352524 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:05:03,126 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 60.742 -30144 6657.4 -36801 -36801 0.00015239 7.6195e-05 0.00026668 1.1148e+05 2024-05-08 05:05:32,243 INFO [main.py:798]
{rank 0/128} MD step = 75100 step time: 00:00:00.321898 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:05:49,351 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 59.689 -30156 6542 -36698 -36698 0.00028573 -0.00011191 0.00013334 1.1168e+05 2024-05-08 05:06:20,249 INFO [main.py:798]
{rank 0/128} MD step = 75200 step time: 00:00:00.356524 Performance: 33.237 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:06:34,960 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 59.847 -30234 6559.3 -36793 -36793 0.00022858 0.00020954 0.00024763 1.1184e+05 2024-05-08 05:07:06,830 INFO [main.py:798]
{rank 0/128} MD step = 75300 step time: 00:00:00.320843 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:07:21,159 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 59.988 -30151 6574.8 -36725 -36725 0.00019049 0.00030478 0.00047622 1.1201e+05 2024-05-08 05:07:51,214 INFO [main.py:798]
{rank 0/128} MD step = 75400 step time: 00:00:00.286772 Performance: 33.248 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:08:08,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 61.105 -30190 6697.2 -36888 -36888 0.00026668 0.00023335 0.00034288 1.1216e+05 2024-05-08 05:08:36,909 INFO [main.py:798]
{rank 0/128} MD step = 75500 step time: 00:00:00.309355 Performance: 33.254 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:08:53,077 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 60.5 -30319 6630.9 -36950 -36950 0.00017144 0.00012382 0.00032383 1.1231e+05 2024-05-08 05:09:27,547 INFO [main.py:798]
{rank 0/128} MD step = 75600 step time: 00:00:00.341736 Performance: 33.255 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:09:44,417 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 60.609 -30217 6642.8 -36860 -36860 -0.00015239 0.00023811 0.00026668 1.1253e+05 2024-05-08 05:10:15,324 INFO [main.py:798]
{rank 0/128} MD step = 75700 step time: 00:00:00.284043 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 05:10:37,501 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 59.898 -30349 6564.9 -36914 -36914 3.8097e-05 0.00033335 0.00028573 1.1268e+05 2024-05-08 05:11:09,211 INFO [main.py:798]
{rank 0/128} MD step = 75800 step time: 00:00:00.277809 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 05:11:23,350 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 60.625 -30225 6644.6 -36870 -36870 0.00011905 0.00017144 0.0003143 1.1283e+05 2024-05-08 05:11:59,173 INFO [main.py:798]
{rank 0/128} MD step = 75900 step time: 00:00:00.352359 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 05:12:23,145 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 60.346 -30247 6614 -36861 -36861 0.00011429 0.00024049 0.00049527 1.1299e+05 2024-05-08 05:12:51,123 INFO [main.py:798]
{rank 0/128} MD step = 76000 step time: 00:00:00.265545 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 05:13:09,914 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 60.113 -30191 6588.5 -36780 -36780 0.00034288 0.00019049 0.00034288 1.1315e+05 2024-05-08 05:13:38,900 INFO [main.py:798]
{rank 0/128} MD step = 76100 step time: 00:00:00.349329 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 05:13:54,886 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 59.394 -30508 6509.6 -37018 -37018 0.00021906 9.5243e-05 0.0004286 1.1328e+05 2024-05-08 05:14:28,830 INFO [main.py:798]
{rank 0/128} MD step = 76200 step time: 00:00:00.318060 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 05:14:47,851 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 59.779 -30305 6551.8 -36857 -36857 0.00034288 0.00014287 0.0002524 1.1345e+05 2024-05-08 05:15:14,753 INFO [main.py:798]
{rank 0/128} MD step = 76300 step time: 00:00:00.255534 Performance: 33.269 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-08 05:15:56,140 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 60.261 -30356 6604.7 -36960 -36960 0.00013334 0.00029525 0.00047622 1.136e+05 2024-05-08 05:16:29,035 INFO [main.py:798]
{rank 0/128} MD step = 76400 step time: 00:00:00.346742 Performance: 33.250 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:16:46,875 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 59.479 -30303 6519 -36822 -36822 0.00015239 0.00030478 0.00047622 1.1378e+05 2024-05-08 05:17:17,198 INFO [main.py:798]
{rank 0/128} MD step = 76500 step time: 00:00:00.334345 Performance: 33.253 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:17:39,919 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 59.021 -30364 6468.8 -36832 -36832 0.00011429 0.00013334 0.00029525 1.1396e+05 2024-05-08 05:18:17,232 INFO [main.py:798]
{rank 0/128} MD step = 76600 step time: 00:00:00.418224 Performance: 33.246 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:18:43,514 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 60.031 -30355 6579.4 -36935 -36935 0.00025716 0.00025716 0.00030478 1.1409e+05 2024-05-08 05:19:11,955 INFO [main.py:798]
{rank 0/128} MD step = 76700 step time: 00:00:00.298707 Performance: 33.244 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:20:06,597 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 59.673 -30426 6540.2 -36966 -36966 6.667e-05 0.00011429 0.00028573 1.1426e+05 2024-05-08 05:20:47,359 INFO [main.py:798]
{rank 0/128} MD step = 76800 step time: 00:00:00.299927 Performance: 33.208 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:21:03,480 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 60.229 -30244 6601.2 -36846 -36846 0.00013334 0.00020954 0.00034288 1.1444e+05 2024-05-08 05:21:35,848 INFO [main.py:798]
{rank 0/128} MD step = 76900 step time: 00:00:00.364821 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:21:59,237 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 60.506 -30229 6631.5 -36860 -36860 0.00049527 0.00041907 0.00034288 1.146e+05 2024-05-08 05:22:29,188 INFO [main.py:798]
{rank 0/128} MD step = 77000 step time: 00:00:00.364695 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:22:53,185 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 59.639 -30462 6536.5 -36999 -36999 0.00020954 0.00021906 0.00045717 1.1471e+05 2024-05-08 05:23:24,312 INFO [main.py:798]
{rank 0/128} MD step = 77100 step time: 00:00:00.404518 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:23:44,846 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 60.547 -30098 6636 -36734 -36734 0.00023811 0.00043812 0.00032383 1.1491e+05 2024-05-08 05:24:15,245 INFO [main.py:798]
{rank 0/128} MD step = 77200 step time: 00:00:00.327533 Performance: 33.208 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:24:37,452 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 58.727 -30449 6436.6 -36886 -36886 3.8097e-05 0.00013334 0.00033335 1.1505e+05 2024-05-08 05:25:12,544 INFO [main.py:798]
{rank 0/128} MD step = 77300 step time: 00:00:00.412274 Performance: 33.204 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:25:34,946 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 60.226 -30205 6600.9 -36806 -36806 0.00022858 0.00020954 0.00026668 1.1523e+05 2024-05-08 05:26:05,659 INFO [main.py:798]
{rank 0/128} MD step = 77400 step time: 00:00:00.320797 Performance: 33.203 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:26:21,163 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 59.489 -30349 6520 -36869 -36869 0.00028573 0.00025716 0.00034288 1.1537e+05 2024-05-08 05:26:54,585 INFO [main.py:798]
{rank 0/128} MD step = 77500 step time: 00:00:00.299479 Performance: 33.206 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:27:10,599 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 60.754 -30157 6658.7 -36815 -36815 6.667e-05 0.00024763 0.0003143 1.1552e+05 2024-05-08 05:27:46,759 INFO [main.py:798]
{rank 0/128} MD step = 77600 step time: 00:00:00.342410 Performance: 33.205 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:28:05,083 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 60.204 -30177 6598.5 -36775 -36775 0.00022858 0.00015239 0.00053336 1.157e+05 2024-05-08 05:28:36,358 INFO [main.py:798]
{rank 0/128} MD step = 77700 step time: 00:00:00.365357 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:28:51,501 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 60.305 -30280 6609.5 -36890 -36890 0.00015239 0.00040002 0.00020954 1.1583e+05 2024-05-08 05:29:25,754 INFO [main.py:798]
{rank 0/128} MD step = 77800 step time: 00:00:00.289220 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:29:41,903 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 59.812 -30446 6555.5 -37002 -37002 0.00027621 0.00023811 0.0003524 1.1599e+05 2024-05-08 05:30:13,975 INFO [main.py:798]
{rank 0/128} MD step = 77900 step time: 00:00:00.348586 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:30:36,223 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 60.111 -30291 6588.2 -36879 -36879 0.00024763 0.00023811 0.00036193 1.1618e+05 2024-05-08 05:31:09,893 INFO [main.py:798]
{rank 0/128} MD step = 78000 step time: 00:00:00.381083 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:31:26,411 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 59.619 -30232 6534.3 -36767 -36767 0.00022858 0.00021668 0.00048574 1.1637e+05 2024-05-08 05:32:00,151 INFO [main.py:798]
{rank 0/128} MD step = 78100 step time: 00:00:00.347186 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:32:29,293 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 60.618 -30203 6643.8 -36847 -36847 0.00032383 0.00022858 0.00033335 1.1655e+05 2024-05-08 05:33:04,017 INFO [main.py:798]
{rank 0/128} MD step = 78200 step time: 00:00:00.433980 Performance: 33.201 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:33:19,240 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 60.414 -30176 6621.4 -36797 -36797 0.00025716 0.00017144 0.00020954 1.1671e+05 2024-05-08 05:33:51,910 INFO [main.py:798]
{rank 0/128} MD step = 78300 step time: 00:00:00.399553 Performance: 33.205 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:34:09,562 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 60.071 -30400 6583.8 -36984 -36984 0.00024763 0.00020954 0.0002143 1.1686e+05 2024-05-08 05:34:38,481 INFO [main.py:798]
{rank 0/128} MD step = 78400 step time: 00:00:00.276798 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:35:10,037 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 60.447 -30327 6625.1 -36953 -36953 0.00029525 0.00025716 0.00030478 1.1703e+05 2024-05-08 05:35:47,110 INFO [main.py:798]
{rank 0/128} MD step = 78500 step time: 00:00:00.394167 Performance: 33.196 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:36:01,882 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 60.389 -30371 6618.7 -36989 -36989 0.00022858 0.00032383 0.00036193 1.1717e+05 2024-05-08 05:36:33,726 INFO [main.py:798]
{rank 0/128} MD step = 78600 step time: 00:00:00.347980 Performance: 33.200 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:36:55,779 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 59.552 -30493 6527 -37020 -37020 0.00027621 0.00038574 0.00038097 1.1733e+05 2024-05-08 05:37:27,257 INFO [main.py:798]
{rank 0/128} MD step = 78700 step time: 00:00:00.276832 Performance: 33.199 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:37:55,460 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 60.479 -30282 6628.6 -36910 -36910 0.00022858 0.00020954 0.00041907 1.1749e+05 2024-05-08 05:38:27,582 INFO [main.py:798]
{rank 0/128} MD step = 78800 step time: 00:00:00.357225 Performance: 33.192 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:38:46,454 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 60.008 -30338 6576.9 -36915 -36915 0.00024763 0.00028573 0.00041907 1.1767e+05 2024-05-08 05:39:17,618 INFO [main.py:798]
{rank 0/128} MD step = 78900 step time: 00:00:00.290072 Performance: 33.194 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:39:41,871 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 59.924 -30163 6567.7 -36731 -36731 0.00022858 0.00022858 0.00020954 1.1789e+05 2024-05-08 05:40:09,887 INFO [main.py:798]
{rank 0/128} MD step = 79000 step time: 00:00:00.300091 Performance: 33.194 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:40:22,364 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 59.478 -30531 6518.8 -37050 -37050 0.00022858 0.00034288 0.00039526 1.1801e+05 2024-05-08 05:40:59,733 INFO [main.py:798]
{rank 0/128} MD step = 79100 step time: 00:00:00.306408 Performance: 33.195 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:41:12,799 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 60.024 -30287 6578.7 -36866 -36866 0.00020954 0.00022858 0.00021906 1.1821e+05 2024-05-08 05:41:43,413 INFO [main.py:798]
{rank 0/128} MD step = 79200 step time: 00:00:00.296574 Performance: 33.202 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 05:41:56,563 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 60.903 -30167 6675.1 -36842 -36842 0.00011429 0.00026668 0.00047622 1.1838e+05 2024-05-08 05:42:30,267 INFO [main.py:798]
{rank 0/128} MD step = 79300 step time: 00:00:00.313394 Performance: 33.206 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:42:43,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 59.963 -30378 6572.1 -36950 -36950 0.00021906 0.00023811 0.00053336 1.1852e+05 2024-05-08 05:43:14,199 INFO [main.py:798]
{rank 0/128} MD step = 79400 step time: 00:00:00.254978 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:43:27,145 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 59.698 -30337 6543 -36880 -36880 0.00030478 0.0003143 0.0004286 1.1873e+05 2024-05-08 05:44:02,075 INFO [main.py:798]
{rank 0/128} MD step = 79500 step time: 00:00:00.345154 Performance: 33.216 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:44:18,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 59.67 -30450 6540 -36990 -36990 0.00020954 0.00028811 0.00041907 1.1885e+05 2024-05-08 05:44:52,127 INFO [main.py:798]
{rank 0/128} MD step = 79600 step time: 00:00:00.311510 Performance: 33.218 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-08 05:45:04,990 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 59.94 -30497 6569.5 -37067 -37067 0.00019049 0.00018096 0.00040002 1.1899e+05 2024-05-08 05:45:42,793 INFO [main.py:798]
{rank 0/128} MD step = 79700 step time: 00:00:00.323235 Performance: 33.219 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-08 05:45:54,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 60.374 -30366 6617 -36983 -36983 0.00022858 0.00036193 0.00028573 1.1918e+05 2024-05-08 05:46:26,305 INFO [main.py:798]
{rank 0/128} MD step = 79800 step time: 00:00:00.293071 Performance: 33.226 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:46:43,377 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 60.726 -30306 6655.6 -36962 -36962 0.00027621 4.7622e-05 0.00038097 1.1932e+05 2024-05-08 05:47:17,066 INFO [main.py:798]
{rank 0/128} MD step = 79900 step time: 00:00:00.303228 Performance: 33.227 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:47:33,866 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 60.76 -30322 6659.4 -36981 -36981 0.00025716 0.00028573 0.00026668 1.1946e+05 2024-05-08 05:48:07,180 INFO [main.py:798]
{rank 0/128} MD step = 80000 step time: 00:00:00.357270 Performance: 33.228 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:48:20,138 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 59.699 -30446 6543.1 -36989 -36989 0.00029525 0.00030478 0.00030478 1.1963e+05 2024-05-08 05:48:54,512 INFO [main.py:798]
{rank 0/128} MD step = 80100 step time: 00:00:00.331562 Performance: 33.232 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:49:07,569 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 59.79 -30391 6553.1 -36944 -36944 0.00021906 0.00026668 0.00033335 1.1982e+05 2024-05-08 05:49:40,786 INFO [main.py:798]
{rank 0/128} MD step = 80200 step time: 00:00:00.297905 Performance: 33.237 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-08 05:49:55,125 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 59.103 -30548 6477.8 -37026 -37026 0.00015239 0.00046669 0.00055717 1.1995e+05 2024-05-08 05:50:27,498 INFO [main.py:798]
{rank 0/128} MD step = 80300 step time: 00:00:00.325974 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:50:39,747 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 59.42 -30450 6512.5 -36962 -36962 0.0002524 0.00026668 0.00049527 1.2011e+05 2024-05-08 05:51:14,770 INFO [main.py:798]
{rank 0/128} MD step = 80400 step time: 00:00:00.303490 Performance: 33.244 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:51:27,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 59.846 -30568 6559.2 -37127 -37127 0.00015239 0.00024287 0.00026668 1.2026e+05 2024-05-08 05:51:59,618 INFO [main.py:798]
{rank 0/128} MD step = 80500 step time: 00:00:00.316597 Performance: 33.250 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:52:12,126 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 60.575 -30257 6639.1 -36896 -36896 0.00030478 0.00024763 0.00049527 1.2047e+05 2024-05-08 05:52:46,367 INFO [main.py:798]
{rank 0/128} MD step = 80600 step time: 00:00:00.329943 Performance: 33.254 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:53:20,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 16120 60.567 -30393 6638.2 -37031 -37031 0.00022858 0.00032383 0.00043812 1.206e+05 2024-05-08 05:53:57,578 INFO [main.py:798]
{rank 0/128} MD step = 80700 step time: 00:00:00.431628 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:54:12,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 16140 60.059 -30324 6582.6 -36906 -36906 0.00024763 0.00017144 0.00030478 1.2076e+05 2024-05-08 05:54:43,683 INFO [main.py:798]
{rank 0/128} MD step = 80800 step time: 00:00:00.365497 Performance: 33.244 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:54:56,734 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 58.97 -30381 6463.2 -36844 -36844 0.00015239 0.00030478 0.0003524 1.2093e+05 2024-05-08 05:55:27,618 INFO [main.py:798]
{rank 0/128} MD step = 80900 step time: 00:00:00.270211 Performance: 33.250 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:55:44,576 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 59.976 -30291 6573.4 -36864 -36864 0.00026668 0.00030478 0.00029525 1.2108e+05 2024-05-08 05:56:14,681 INFO [main.py:798]
{rank 0/128} MD step = 81000 step time: 00:00:00.281129 Performance: 33.254 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:56:33,949 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 59.298 -30280 6499.2 -36779 -36779 0.00019049 0.00018096 0.00049527 1.2126e+05 2024-05-08 05:57:04,723 INFO [main.py:798]
{rank 0/128} MD step = 81100 step time: 00:00:00.262595 Performance: 33.255 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 05:57:20,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 16220 60.699 -30211 6652.7 -36864 -36864 0.00034288 0.00017144 0.00041907 1.2144e+05 2024-05-08 05:57:57,912 INFO [main.py:798]
{rank 0/128} MD step = 81200 step time: 00:00:00.292952 Performance: 33.254 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:58:20,671 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 58.946 -30541 6460.5 -37002 -37002 0.00023811 0.00028573 0.00053336 1.2157e+05 2024-05-08 05:58:48,939 INFO [main.py:798]
{rank 0/128} MD step = 81300 step time: 00:00:00.273912 Performance: 33.255 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 05:59:11,003 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 59.574 -30266 6529.4 -36795 -36795 0.00032383 0.00045717 0.00019049 1.2174e+05 2024-05-08 05:59:46,191 INFO [main.py:798]
{rank 0/128} MD step = 81400 step time: 00:00:00.261539 Performance: 33.251 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:00:01,154 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 60.038 -30268 6580.3 -36849 -36849 0.00034288 0.00026668 0.00044764 1.219e+05 2024-05-08 06:00:33,049 INFO [main.py:798]
{rank 0/128} MD step = 81500 step time: 00:00:00.306225 Performance: 33.255 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:00:46,037 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 60.58 -30284 6639.6 -36924 -36924 0.00022858 0.00027621 0.00037145 1.2207e+05 2024-05-08 06:01:17,919 INFO [main.py:798]
{rank 0/128} MD step = 81600 step time: 00:00:00.298317 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:01:37,734 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 59.836 -30431 6558.2 -36989 -36989 0.00017144 0.00024763 0.00022858 1.2221e+05 2024-05-08 06:02:11,667 INFO [main.py:798]
{rank 0/128} MD step = 81700 step time: 00:00:00.319220 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:02:44,838 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 59.868 -30439 6561.6 -37001 -37001 0.00033335 0.00032383 0.00040002 1.2239e+05 2024-05-08 06:03:17,476 INFO [main.py:798]
{rank 0/128} MD step = 81800 step time: 00:00:00.296536 Performance: 33.248 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:03:33,508 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 59.503 -30368 6521.6 -36890 -36890 0.0001381 0.00026668 0.00033335 1.2254e+05 2024-05-08 06:04:10,141 INFO [main.py:798]
{rank 0/128} MD step = 81900 step time: 00:00:00.348465 Performance: 33.248 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:04:28,612 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 60.324 -30381 6611.6 -36993 -36993 0.00020954 0.00018096 0.00047146 1.2272e+05 2024-05-08 06:04:57,096 INFO [main.py:798]
{rank 0/128} MD step = 82000 step time: 00:00:00.351046 Performance: 33.252 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:05:10,351 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 60.051 -30265 6581.7 -36847 -36847 0.00027621 0.00013096 0.0003143 1.229e+05 2024-05-08 06:05:44,447 INFO [main.py:798]
{rank 0/128} MD step = 82100 step time: 00:00:00.334602 Performance: 33.255 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:06:04,214 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 59.659 -30323 6538.7 -36861 -36861 0.00017144 0.00026668 0.00033335 1.2304e+05 2024-05-08 06:06:36,809 INFO [main.py:798]
{rank 0/128} MD step = 82200 step time: 00:00:00.359644 Performance: 33.255 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:06:51,426 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 59.926 -30341 6568 -36909 -36909 0.00028573 0.00032383 0.00045717 1.2321e+05 2024-05-08 06:07:23,632 INFO [main.py:798]
{rank 0/128} MD step = 82300 step time: 00:00:00.329141 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:07:39,330 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 60.166 -30253 6594.3 -36847 -36847 0.00023811 0.00027144 0.00041907 1.2336e+05 2024-05-08 06:08:11,154 INFO [main.py:798]
{rank 0/128} MD step = 82400 step time: 00:00:00.343453 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:08:47,786 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 59.883 -30259 6563.2 -36822 -36822 0.00022858 0.00024763 0.00029525 1.2353e+05 2024-05-08 06:09:15,188 INFO [main.py:798]
{rank 0/128} MD step = 82500 step time: 00:00:00.289102 Performance: 33.253 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:09:29,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 59.787 -30225 6552.8 -36778 -36778 0.00024763 0.00010477 0.00034288 1.2369e+05 2024-05-08 06:10:06,260 INFO [main.py:798]
{rank 0/128} MD step = 82600 step time: 00:00:00.358255 Performance: 33.254 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:10:34,359 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 60.326 -30310 6611.8 -36922 -36922 0.00020001 0.00035716 0.00040002 1.2384e+05 2024-05-08 06:11:08,315 INFO [main.py:798]
{rank 0/128} MD step = 82700 step time: 00:00:00.405046 Performance: 33.246 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:11:21,824 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 60.594 -30142 6641.2 -36783 -36783 0.00030478 0.00017144 0.00030478 1.2403e+05 2024-05-08 06:11:55,863 INFO [main.py:798]
{rank 0/128} MD step = 82800 step time: 00:00:00.282946 Performance: 33.249 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:12:19,827 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 60.482 -30245 6629 -36874 -36874 0.00026668 0.00019049 0.00024763 1.2419e+05 2024-05-08 06:12:53,735 INFO [main.py:798]
{rank 0/128} MD step = 82900 step time: 00:00:00.399845 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:13:06,330 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 59.793 -30368 6553.3 -36922 -36922 0.00030478 0.00020954 0.00036193 1.2437e+05 2024-05-08 06:13:45,118 INFO [main.py:798]
{rank 0/128} MD step = 83000 step time: 00:00:00.358461 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:14:10,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 60.145 -30333 6592 -36925 -36925 5.7146e-05 0.00015239 0.00030478 1.2453e+05 2024-05-08 06:14:39,912 INFO [main.py:798]
{rank 0/128} MD step = 83100 step time: 00:00:00.318768 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:14:56,370 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 59.739 -30344 6547.5 -36891 -36891 0.00023811 9.5243e-05 0.00028573 1.247e+05 2024-05-08 06:15:33,005 INFO [main.py:798]
{rank 0/128} MD step = 83200 step time: 00:00:00.328547 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:15:47,197 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 60.382 -30298 6618 -36916 -36916 0.00016191 0.00022858 0.00041907 1.2486e+05 2024-05-08 06:16:23,405 INFO [main.py:798]
{rank 0/128} MD step = 83300 step time: 00:00:00.383074 Performance: 33.244 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:16:40,074 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 59.691 -30478 6542.2 -37020 -37020 -3.3335e-05 0.00021906 0.00030478 1.2501e+05 2024-05-08 06:17:14,260 INFO [main.py:798]
{rank 0/128} MD step = 83400 step time: 00:00:00.398008 Performance: 33.244 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:17:28,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 16680 60.697 -30289 6652.4 -36941 -36941 0.00024763 0.00020954 0.00030478 1.2516e+05 2024-05-08 06:18:01,488 INFO [main.py:798]
{rank 0/128} MD step = 83500 step time: 00:00:00.335986 Performance: 33.248 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:18:21,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 60.511 -30311 6632.1 -36943 -36943 0.00030478 0.00025716 0.00047622 1.2534e+05 2024-05-08 06:18:54,395 INFO [main.py:798]
{rank 0/128} MD step = 83600 step time: 00:00:00.345192 Performance: 33.247 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:19:09,276 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 60.895 -30246 6674.1 -36920 -36920 0.00020001 0 0.00029525 1.2552e+05 2024-05-08 06:19:41,421 INFO [main.py:798]
{rank 0/128} MD step = 83700 step time: 00:00:00.297933 Performance: 33.251 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:19:55,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 16740 60.773 -30281 6660.8 -36942 -36942 0.0003143 0.00028573 0.00028573 1.2567e+05 2024-05-08 06:20:32,592 INFO [main.py:798]
{rank 0/128} MD step = 83800 step time: 00:00:00.324398 Performance: 33.252 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:20:47,206 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 59.773 -30378 6551.2 -36929 -36929 0.00030478 0.00019049 0.00032383 1.2585e+05 2024-05-08 06:21:24,483 INFO [main.py:798]
{rank 0/128} MD step = 83900 step time: 00:00:00.321389 Performance: 33.252 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:21:45,327 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 60.252 -30264 6603.7 -36868 -36868 0.00011429 0.00016191 0.00032383 1.2601e+05 2024-05-08 06:22:17,700 INFO [main.py:798]
{rank 0/128} MD step = 84000 step time: 00:00:00.380819 Performance: 33.251 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-08 06:22:27,191 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 60.587 -30123 6640.4 -36764 -36764 9.5243e-05 0.00022858 0.00052384 1.2621e+05 2024-05-08 06:23:03,629 INFO [main.py:798]
{rank 0/128} MD step = 84100 step time: 00:00:00.396964 Performance: 33.255 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:23:19,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 16820 60.347 -30322 6614.1 -36936 -36936 0.00012382 0.00011429 0.00036193 1.2635e+05 2024-05-08 06:23:47,916 INFO [main.py:798]
{rank 0/128} MD step = 84200 step time: 00:00:00.271415 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:24:05,598 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 59.56 -30388 6527.9 -36916 -36916 0.00023811 7.6195e-05 0.00040002 1.2656e+05 2024-05-08 06:24:43,118 INFO [main.py:798]
{rank 0/128} MD step = 84300 step time: 00:00:00.268132 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:24:58,810 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 60.532 -30282 6634.4 -36916 -36916 0.00024763 0.00037145 0.00017144 1.2673e+05 2024-05-08 06:25:34,546 INFO [main.py:798]
{rank 0/128} MD step = 84400 step time: 00:00:00.384183 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:25:54,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 59.682 -30396 6541.3 -36937 -36937 0.00024763 0.00028573 0.00043812 1.2688e+05 2024-05-08 06:26:23,982 INFO [main.py:798]
{rank 0/128} MD step = 84500 step time: 00:00:00.389151 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:26:39,209 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 59.858 -30318 6560.5 -36878 -36878 0.00020954 0.00022382 0.00038097 1.2702e+05 2024-05-08 06:27:12,135 INFO [main.py:798]
{rank 0/128} MD step = 84600 step time: 00:00:00.297585 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:27:38,612 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 60.464 -30207 6627 -36834 -36834 0.00028573 0.00024763 0.00036193 1.272e+05 2024-05-08 06:28:08,544 INFO [main.py:798]
{rank 0/128} MD step = 84700 step time: 00:00:00.346404 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:28:25,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 16940 60.014 -30340 6577.6 -36917 -36917 0.00024763 0.00018096 0.00045717 1.2736e+05 2024-05-08 06:28:59,065 INFO [main.py:798]
{rank 0/128} MD step = 84800 step time: 00:00:00.272087 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:29:12,439 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 58.955 -30368 6461.6 -36830 -36830 0.00018096 0.00024763 0.00038097 1.2754e+05 2024-05-08 06:29:44,601 INFO [main.py:798]
{rank 0/128} MD step = 84900 step time: 00:00:00.279738 Performance: 33.267 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-08 06:30:03,347 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 60.524 -30139 6633.5 -36772 -36772 0.00024763 0.00013334 0.00043812 1.2774e+05 2024-05-08 06:30:40,135 INFO [main.py:798]
{rank 0/128} MD step = 85000 step time: 00:00:00.401653 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-08 06:30:54,431 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 60.054 -30235 6582 -36817 -36817 0.00027621 0.00022858 0.00034288 1.279e+05 2024-05-08 06:31:25,713 INFO [main.py:798]
{rank 0/128} MD step = 85100 step time: 00:00:00.330682 Performance: 33.269 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-08 06:31:39,657 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 59.547 -30429 6526.4 -36955 -36955 9.5243e-05 0.00022858 0.00045717 1.2806e+05 2024-05-08 06:32:16,834 INFO [main.py:798]
{rank 0/128} MD step = 85200 step time: 00:00:00.331877 Performance: 33.269 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-08 06:32:31,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 60.018 -30365 6578 -36943 -36943 0.00029525 0.00012382 0.00045717 1.2827e+05 2024-05-08 06:33:08,276 INFO [main.py:798]
{rank 0/128} MD step = 85300 step time: 00:00:00.408185 Performance: 33.270 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-08 06:33:23,116 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 59.709 -30376 6544.2 -36920 -36920 0.00029525 0.00025716 0.00038097 1.2842e+05 2024-05-08 06:33:51,772 INFO [main.py:798]
{rank 0/128} MD step = 85400 step time: 00:00:00.275129 Performance: 33.276 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:34:07,072 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 60.077 -30387 6584.5 -36971 -36971 0.00025716 0.00024763 0.00051431 1.2859e+05 2024-05-08 06:34:46,700 INFO [main.py:798]
{rank 0/128} MD step = 85500 step time: 00:00:00.283370 Performance: 33.274 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:35:09,442 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 59.216 -30223 6490.1 -36713 -36713 0.00024763 0.00017144 0.00030478 1.2879e+05 2024-05-08 06:35:40,058 INFO [main.py:798]
{rank 0/128} MD step = 85600 step time: 00:00:00.351564 Performance: 33.273 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-08 06:35:52,970 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 61.081 -30177 6694.6 -36872 -36872 0.00030478 0.00026668 0.00034288 1.2896e+05 2024-05-08 06:36:29,411 INFO [main.py:798]
{rank 0/128} MD step = 85700 step time: 00:00:00.301030 Performance: 33.275 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:36:43,577 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 59.357 -30419 6505.6 -36924 -36924 0.00029525 0.00034288 0.00034288 1.2909e+05 2024-05-08 06:37:19,310 INFO [main.py:798]
{rank 0/128} MD step = 85800 step time: 00:00:00.384153 Performance: 33.276 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:37:44,283 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 60.806 -30115 6664.4 -36779 -36779 0.00026668 0.00021906 0.00026668 1.2925e+05 2024-05-08 06:38:17,346 INFO [main.py:798]
{rank 0/128} MD step = 85900 step time: 00:00:00.452471 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-08 06:38:29,959 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 59.169 -30277 6485 -36762 -36762 0.00020954 0.00023811 0.00034288 1.2945e+05 2024-05-08 06:38:59,879 INFO [main.py:798]
{rank 0/128} MD step = 86000 step time: 00:00:00.313579 Performance: 33.279 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:39:15,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 60.53 -30225 6634.2 -36859 -36859 0.00019049 0.00026668 0.00036193 1.2961e+05 2024-05-08 06:39:52,361 INFO [main.py:798]
{rank 0/128} MD step = 86100 step time: 00:00:00.312973 Performance: 33.278 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:40:04,186 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 60.724 -30113 6655.4 -36768 -36768 0.00020954 0.00023811 0.00027621 1.2978e+05 2024-05-08 06:40:40,954 INFO [main.py:798]
{rank 0/128} MD step = 86200 step time: 00:00:00.303840 Performance: 33.281 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:40:52,964 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 59.506 -30257 6521.9 -36779 -36779 0.00020954 0.00011429 0.00027144 1.2995e+05 2024-05-08 06:41:30,236 INFO [main.py:798]
{rank 0/128} MD step = 86300 step time: 00:00:00.366922 Performance: 33.283 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:41:42,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 60.238 -30150 6602.2 -36752 -36752 0.00034288 0.00029525 0.00040002 1.3012e+05 2024-05-08 06:42:20,623 INFO [main.py:798]
{rank 0/128} MD step = 86400 step time: 00:00:00.429456 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:42:31,441 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 59.884 -30227 6563.4 -36791 -36791 0.00021668 0.00030478 0.00043812 1.3026e+05 2024-05-08 06:43:06,374 INFO [main.py:798]
{rank 0/128} MD step = 86500 step time: 00:00:00.343470 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:43:26,639 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 59.794 -30238 6553.5 -36791 -36791 1.9049e-05 0.00029525 0.00034288 1.304e+05 2024-05-08 06:44:02,619 INFO [main.py:798]
{rank 0/128} MD step = 86600 step time: 00:00:00.434259 Performance: 33.285 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:44:17,141 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 59.871 -30223 6562 -36785 -36785 0.00015239 0.00016191 0.00037145 1.3059e+05 2024-05-08 06:44:45,267 INFO [main.py:798]
{rank 0/128} MD step = 86700 step time: 00:00:00.293446 Performance: 33.292 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 06:44:59,506 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 60.55 -30180 6636.3 -36817 -36817 0.00013334 0.00030478 0.00034288 1.3073e+05 2024-05-08 06:45:38,605 INFO [main.py:798]
{rank 0/128} MD step = 86800 step time: 00:00:00.356841 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 06:45:49,654 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 59.85 -30328 6559.6 -36888 -36888 0.00014763 0.00030478 0.00034288 1.3087e+05 2024-05-08 06:46:25,742 INFO [main.py:798]
{rank 0/128} MD step = 86900 step time: 00:00:00.295343 Performance: 33.294 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 06:47:03,281 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 60.53 -30132 6634.2 -36766 -36766 0.00030478 0.00030478 0.00047622 1.3108e+05 2024-05-08 06:47:39,437 INFO [main.py:798]
{rank 0/128} MD step = 87000 step time: 00:00:00.324879 Performance: 33.278 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:47:55,895 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 59.836 -30166 6558.1 -36724 -36724 0.00028573 0.00017144 0.00041907 1.3124e+05 2024-05-08 06:48:33,630 INFO [main.py:798]
{rank 0/128} MD step = 87100 step time: 00:00:00.352626 Performance: 33.277 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:48:51,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 17420 59.833 -30286 6557.7 -36844 -36844 0.00018096 0.00021906 0.00019049 1.3139e+05 2024-05-08 06:49:29,811 INFO [main.py:798]
{rank 0/128} MD step = 87200 step time: 00:00:00.375799 Performance: 33.273 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:49:42,197 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 59.813 -30300 6555.6 -36855 -36855 0.00024763 0.00030478 0.00030478 1.3156e+05 2024-05-08 06:50:19,235 INFO [main.py:798]
{rank 0/128} MD step = 87300 step time: 00:00:00.389761 Performance: 33.275 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:50:30,094 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 60.58 -30174 6639.7 -36813 -36813 0.00011429 0.00016668 0.00033335 1.3171e+05 2024-05-08 06:51:07,805 INFO [main.py:798]
{rank 0/128} MD step = 87400 step time: 00:00:00.374700 Performance: 33.278 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:51:18,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 59.644 -30298 6537.1 -36835 -36835 0.00011429 0.00013334 0.00047622 1.3187e+05 2024-05-08 06:51:52,676 INFO [main.py:798]
{rank 0/128} MD step = 87500 step time: 00:00:00.316090 Performance: 33.283 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:52:04,650 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 59.757 -30248 6549.4 -36798 -36798 9.5243e-05 0.00040002 0.00032383 1.3204e+05 2024-05-08 06:52:42,354 INFO [main.py:798]
{rank 0/128} MD step = 87600 step time: 00:00:00.359828 Performance: 33.285 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:52:53,789 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 59.012 -30301 6467.7 -36769 -36769 0.00025716 0.00028573 0.00038097 1.3223e+05 2024-05-08 06:53:30,363 INFO [main.py:798]
{rank 0/128} MD step = 87700 step time: 00:00:00.362958 Performance: 33.287 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:53:50,280 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 60.023 -30236 6578.6 -36814 -36814 0.00028573 0.00026668 0.00047622 1.3237e+05 2024-05-08 06:54:29,474 INFO [main.py:798]
{rank 0/128} MD step = 87800 step time: 00:00:00.427357 Performance: 33.282 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:54:42,900 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 59.73 -30312 6546.5 -36859 -36859 0.00013334 0.00016191 0.00032383 1.3254e+05 2024-05-08 06:55:16,943 INFO [main.py:798]
{rank 0/128} MD step = 87900 step time: 00:00:00.389078 Performance: 33.285 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:55:28,048 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 59.411 -30269 6511.5 -36780 -36780 0.00020001 0.00024763 0.00048574 1.3272e+05 2024-05-08 06:56:04,065 INFO [main.py:798]
{rank 0/128} MD step = 88000 step time: 00:00:00.373998 Performance: 33.289 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 06:56:16,189 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 60.293 -30185 6608.2 -36793 -36793 0.00025716 0.00015239 0.00026668 1.329e+05 2024-05-08 06:56:44,618 INFO [main.py:798]
{rank 0/128} MD step = 88100 step time: 00:00:00.321272 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 06:56:54,524 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 59.966 -30277 6572.4 -36849 -36849 0.00021906 0.00020954 0.00032383 1.3304e+05 2024-05-08 06:57:32,484 INFO [main.py:798]
{rank 0/128} MD step = 88200 step time: 00:00:00.352776 Performance: 33.300 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 06:57:44,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 17640 60.772 -30094 6660.7 -36754 -36754 0.00024763 0.00019049 0.00019049 1.3324e+05 2024-05-08 06:58:22,394 INFO [main.py:798]
{rank 0/128} MD step = 88300 step time: 00:00:00.285268 Performance: 33.302 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 06:58:34,490 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 59.869 -30283 6561.8 -36844 -36844 0.00023811 0.00015239 0.00033335 1.3337e+05 2024-05-08 06:59:13,211 INFO [main.py:798]
{rank 0/128} MD step = 88400 step time: 00:00:00.325465 Performance: 33.302 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 06:59:41,583 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 60.449 -30108 6625.3 -36733 -36733 0.00015239 0.00026668 0.00043812 1.3356e+05 2024-05-08 07:00:12,180 INFO [main.py:798]
{rank 0/128} MD step = 88500 step time: 00:00:00.375218 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:00:28,755 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 61.275 -30061 6715.9 -36777 -36777 0.00028573 0.00025716 0.00026668 1.3372e+05 2024-05-08 07:01:05,421 INFO [main.py:798]
{rank 0/128} MD step = 88600 step time: 00:00:00.370830 Performance: 33.296 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:01:25,413 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 60.079 -30278 6584.8 -36863 -36863 7.6195e-05 0.0003524 0.00026192 1.3389e+05 2024-05-08 07:01:59,105 INFO [main.py:798]
{rank 0/128} MD step = 88700 step time: 00:00:00.398035 Performance: 33.295 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:02:11,517 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 59.815 -30174 6555.7 -36730 -36730 0.00024763 0.0003143 0.00025716 1.3407e+05 2024-05-08 07:02:45,891 INFO [main.py:798]
{rank 0/128} MD step = 88800 step time: 00:00:00.312283 Performance: 33.299 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:02:55,847 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 59.981 -30225 6574 -36799 -36799 0.00019049 0.00019049 0.00034288 1.3424e+05 2024-05-08 07:03:37,763 INFO [main.py:798]
{rank 0/128} MD step = 88900 step time: 00:00:00.321483 Performance: 33.299 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:03:57,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 58.649 -30385 6428 -36813 -36813 0.00017144 0.00034288 0.00032383 1.3439e+05 2024-05-08 07:04:34,499 INFO [main.py:798]
{rank 0/128} MD step = 89000 step time: 00:00:00.292590 Performance: 33.295 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:04:42,157 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 60.211 -30220 6599.2 -36819 -36819 0.00020954 0.00024763 0.00041907 1.3456e+05 2024-05-08 07:05:23,410 INFO [main.py:798]
{rank 0/128} MD step = 89100 step time: 00:00:00.347346 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:05:39,655 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 59.468 -30243 6517.8 -36760 -36760 0.00022858 0.00022858 0.00041907 1.347e+05 2024-05-08 07:06:18,646 INFO [main.py:798]
{rank 0/128} MD step = 89200 step time: 00:00:00.339708 Performance: 33.295 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:06:27,451 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 60.296 -30006 6608.5 -36615 -36615 0.00021906 0.00023811 0.00032859 1.3493e+05 2024-05-08 07:07:09,030 INFO [main.py:798]
{rank 0/128} MD step = 89300 step time: 00:00:00.383263 Performance: 33.296 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:07:21,961 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 59.702 -30197 6543.4 -36740 -36740 0.00032383 0.00026668 0.00041907 1.3511e+05 2024-05-08 07:07:59,538 INFO [main.py:798]
{rank 0/128} MD step = 89400 step time: 00:00:00.393262 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:08:10,109 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 60.484 -30060 6629.1 -36689 -36689 0.00028097 0.00026668 0.00037145 1.353e+05 2024-05-08 07:08:46,309 INFO [main.py:798]
{rank 0/128} MD step = 89500 step time: 00:00:00.345796 Performance: 33.301 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:08:55,132 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 59.32 -30184 6501.6 -36685 -36685 -6.667e-05 0.00030478 0.00045717 1.3547e+05 2024-05-08 07:09:35,287 INFO [main.py:798]
{rank 0/128} MD step = 89600 step time: 00:00:00.462228 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:09:48,738 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 59.579 -30224 6530 -36754 -36754 0.00015239 0.00029525 0.00024763 1.3564e+05 2024-05-08 07:10:27,511 INFO [main.py:798]
{rank 0/128} MD step = 89700 step time: 00:00:00.443050 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:10:40,048 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 60.429 -29987 6623.1 -36610 -36610 -3.3335e-05 0.00022858 0.00036193 1.3583e+05 2024-05-08 07:11:16,351 INFO [main.py:798]
{rank 0/128} MD step = 89800 step time: 00:00:00.401755 Performance: 33.305 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:11:29,943 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 58.955 -30340 6461.6 -36801 -36801 0.00019049 0.00030478 0.00041907 1.3596e+05 2024-05-08 07:12:06,215 INFO [main.py:798]
{rank 0/128} MD step = 89900 step time: 00:00:00.373017 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:12:23,226 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 59.84 -30236 6558.5 -36795 -36795 0.00018096 0.00027621 0.00024763 1.3613e+05 2024-05-08 07:13:00,949 INFO [main.py:798]
{rank 0/128} MD step = 90000 step time: 00:00:00.375006 Performance: 33.304 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:13:16,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 59.969 -30122 6572.7 -36694 -36694 0.00028573 0.00024287 0.00025716 1.3632e+05 2024-05-08 07:13:53,646 INFO [main.py:798]
{rank 0/128} MD step = 90100 step time: 00:00:00.371472 Performance: 33.304 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:14:07,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 59.671 -30139 6540 -36679 -36679 9.5243e-05 0.00029525 0.00040002 1.3651e+05 2024-05-08 07:14:45,891 INFO [main.py:798]
{rank 0/128} MD step = 90200 step time: 00:00:00.392575 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:14:59,516 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 59.379 -30188 6508 -36696 -36696 0.00034288 0.00012382 0.00043812 1.3664e+05 2024-05-08 07:15:37,327 INFO [main.py:798]
{rank 0/128} MD step = 90300 step time: 00:00:00.341248 Performance: 33.304 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:16:05,468 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 59.339 -30259 6503.6 -36763 -36763 0.00027621 0.00029525 0.00044764 1.3682e+05 2024-05-08 07:16:44,057 INFO [main.py:798]
{rank 0/128} MD step = 90400 step time: 00:00:00.401479 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:16:59,254 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 59.964 -30223 6572.2 -36795 -36795 0.00022858 0.00039526 0.00026668 1.3694e+05 2024-05-08 07:17:33,867 INFO [main.py:798]
{rank 0/128} MD step = 90500 step time: 00:00:00.372997 Performance: 33.295 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:17:51,125 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 59.818 -30160 6556.1 -36716 -36716 0.00032383 0.00026668 0.00038097 1.3715e+05 2024-05-08 07:18:23,832 INFO [main.py:798]
{rank 0/128} MD step = 90600 step time: 00:00:00.352680 Performance: 33.296 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:18:42,998 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 59.906 -30126 6565.8 -36692 -36692 0.00024763 0.00022858 0.00051431 1.3733e+05 2024-05-08 07:19:19,049 INFO [main.py:798]
{rank 0/128} MD step = 90700 step time: 00:00:00.313243 Performance: 33.294 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:19:48,383 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 59.722 -30208 6545.6 -36753 -36753 0.00014287 0.00015239 0.00040002 1.3747e+05 2024-05-08 07:20:24,556 INFO [main.py:798]
{rank 0/128} MD step = 90800 step time: 00:00:00.351775 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:20:43,167 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 60.21 -30076 6599.1 -36675 -36675 0 0.00022858 0.00041907 1.3766e+05 2024-05-08 07:21:18,116 INFO [main.py:798]
{rank 0/128} MD step = 90900 step time: 00:00:00.324284 Performance: 33.283 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:21:31,999 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 60.072 -29984 6584 -36568 -36568 0.00022858 0.00024763 0.0003143 1.3783e+05 2024-05-08 07:22:09,471 INFO [main.py:798]
{rank 0/128} MD step = 91000 step time: 00:00:00.304611 Performance: 33.283 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:22:23,797 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 60.137 -30169 6591.1 -36761 -36761 0.00019049 0.00029525 0.00053336 1.3796e+05 2024-05-08 07:23:02,754 INFO [main.py:798]
{rank 0/128} MD step = 91100 step time: 00:00:00.306679 Performance: 33.282 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:23:16,632 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 59.329 -30224 6502.5 -36726 -36726 0.00029525 0.00026668 0.00052384 1.3812e+05 2024-05-08 07:23:56,630 INFO [main.py:798]
{rank 0/128} MD step = 91200 step time: 00:00:00.350172 Performance: 33.281 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:24:06,577 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 60.063 -30055 6582.9 -36638 -36638 0 0.00032383 0.00024763 1.383e+05 2024-05-08 07:24:44,070 INFO [main.py:798]
{rank 0/128} MD step = 91300 step time: 00:00:00.388890 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:24:54,148 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 59.93 -30085 6568.5 -36653 -36653 0.00024763 0.00020954 0.00030478 1.3847e+05 2024-05-08 07:25:30,968 INFO [main.py:798]
{rank 0/128} MD step = 91400 step time: 00:00:00.399078 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:25:53,758 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 59.888 -30025 6563.8 -36589 -36589 -3.8097e-05 0.00030478 0.00041907 1.3863e+05 2024-05-08 07:26:27,939 INFO [main.py:798]
{rank 0/128} MD step = 91500 step time: 00:00:00.434648 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:26:42,758 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 59.827 -30171 6557.2 -36728 -36728 0.00016191 0.00013334 0.00019049 1.3874e+05 2024-05-08 07:27:16,196 INFO [main.py:798]
{rank 0/128} MD step = 91600 step time: 00:00:00.352509 Performance: 33.287 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:27:28,219 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 60.118 -30072 6589 -36661 -36661 0.00015239 0.00034288 0.00047146 1.3891e+05 2024-05-08 07:28:06,008 INFO [main.py:798]
{rank 0/128} MD step = 91700 step time: 00:00:00.350728 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-08 07:28:18,208 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 59.349 -30320 6504.7 -36825 -36825 0.00030478 0.00028573 0.00034288 1.3905e+05 2024-05-08 07:28:54,318 INFO [main.py:798]
{rank 0/128} MD step = 91800 step time: 00:00:00.335081 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:29:05,220 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 60.564 -29978 6637.9 -36616 -36616 0.00023811 0.00022858 0.00024763 1.3923e+05 2024-05-08 07:29:43,924 INFO [main.py:798]
{rank 0/128} MD step = 91900 step time: 00:00:00.328596 Performance: 33.292 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:29:57,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 60.97 -30018 6682.4 -36700 -36700 7.6195e-05 0.00037145 0.00030478 1.3936e+05 2024-05-08 07:30:35,021 INFO [main.py:798]
{rank 0/128} MD step = 92000 step time: 00:00:00.395072 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:30:46,198 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 59.668 -30015 6539.6 -36554 -36554 7.6195e-05 8.5719e-05 0.00043098 1.3957e+05 2024-05-08 07:31:19,334 INFO [main.py:798]
{rank 0/128} MD step = 92100 step time: 00:00:00.306386 Performance: 33.298 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:31:31,243 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 59.939 -30107 6569.4 -36677 -36677 0.00013334 0.00020954 0.00022858 1.3971e+05 2024-05-08 07:32:09,371 INFO [main.py:798]
{rank 0/128} MD step = 92200 step time: 00:00:00.366239 Performance: 33.299 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:32:20,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 18440 60.252 -29971 6603.7 -36575 -36575 0.00012858 0.00022858 0.00038097 1.3991e+05 2024-05-08 07:32:58,459 INFO [main.py:798]
{rank 0/128} MD step = 92300 step time: 00:00:00.419010 Performance: 33.301 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:33:15,445 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 59.879 -30111 6562.8 -36674 -36674 0 0.00038097 0.00057146 1.4008e+05 2024-05-08 07:33:45,126 INFO [main.py:798]
{rank 0/128} MD step = 92400 step time: 00:00:00.289385 Performance: 33.305 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:33:57,690 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 60.291 -29939 6608 -36547 -36547 0.00021906 0.00027621 0.00032383 1.4027e+05 2024-05-08 07:34:35,562 INFO [main.py:798]
{rank 0/128} MD step = 92500 step time: 00:00:00.284161 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-08 07:34:46,370 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 59.93 -30105 6568.4 -36674 -36674 0.00024763 0.00020954 0.00039526 1.404e+05 2024-05-08 07:35:25,153 INFO [main.py:798]
{rank 0/128} MD step = 92600 step time: 00:00:00.338366 Performance: 33.307 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-08 07:35:34,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 18520 59.787 -30009 6552.7 -36562 -36562 0.00017144 0.00029525 0.00034764 1.4059e+05 2024-05-08 07:36:12,307 INFO [main.py:798]
{rank 0/128} MD step = 92700 step time: 00:00:00.345272 Performance: 33.311 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-08 07:36:31,601 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 59.616 -30076 6534 -36610 -36610 3.8097e-05 0.00025716 0.00030478 1.4074e+05 2024-05-08 07:37:04,723 INFO [main.py:798]
{rank 0/128} MD step = 92800 step time: 00:00:00.349376 Performance: 33.310 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-08 07:37:17,726 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 58.667 -30133 6430 -36563 -36563 0.00029525 0.00027621 0.00038574 1.4094e+05 2024-05-08 07:37:55,786 INFO [main.py:798]
{rank 0/128} MD step = 92900 step time: 00:00:00.386311 Performance: 33.311 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-08 07:38:06,680 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 59.938 -30116 6569.2 -36685 -36685 0.00014287 0.00017144 0.00033335 1.4107e+05 2024-05-08 07:38:44,436 INFO [main.py:798]
{rank 0/128} MD step = 93000 step time: 00:00:00.418687 Performance: 33.313 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-08 07:38:58,933 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 60.236 -30017 6602 -36619 -36619 0.00011429 0.00030478 0.00043812 1.4124e+05 2024-05-08 07:39:35,229 INFO [main.py:798]
{rank 0/128} MD step = 93100 step time: 00:00:00.385816 Performance: 33.314 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-08 07:39:45,969 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 59.113 -30152 6478.8 -36631 -36631 0.00024763 0.00033335 0.00038097 1.414e+05 2024-05-08 07:40:18,650 INFO [main.py:798]
{rank 0/128} MD step = 93200 step time: 00:00:00.329207 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-08 07:40:29,521 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 59.876 -30153 6562.5 -36715 -36715 0.00011429 0.00036193 0.00020954 1.4158e+05 2024-05-08 07:41:07,920 INFO [main.py:798]
{rank 0/128} MD step = 93300 step time: 00:00:00.408066 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-08 07:41:17,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 18660 59.416 -30127 6512.1 -36639 -36639 0.00022858 0.00016191 0.00048574 1.4175e+05 2024-05-08 07:41:54,917 INFO [main.py:798]
{rank 0/128} MD step = 93400 step time: 00:00:00.400666 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:42:04,948 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 59.63 -30106 6535.5 -36641 -36641 0.00028573 0.00026668 0.00040955 1.4192e+05 2024-05-08 07:42:42,280 INFO [main.py:798]
{rank 0/128} MD step = 93500 step time: 00:00:00.341491 Performance: 33.328 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:42:58,085 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 59.821 -30165 6556.5 -36721 -36721 0.00017858 0.00019049 0.00045717 1.4212e+05 2024-05-08 07:43:31,486 INFO [main.py:798]
{rank 0/128} MD step = 93600 step time: 00:00:00.319461 Performance: 33.330 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:43:46,577 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 59.951 -30258 6570.7 -36829 -36829 0.00021906 0.00036193 0.00026668 1.4223e+05 2024-05-08 07:44:23,815 INFO [main.py:798]
{rank 0/128} MD step = 93700 step time: 00:00:00.341024 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:44:35,200 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 59.603 -30315 6532.6 -36848 -36848 0.00022858 0.00024763 0.00048574 1.4242e+05 2024-05-08 07:45:08,382 INFO [main.py:798]
{rank 0/128} MD step = 93800 step time: 00:00:00.393036 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:45:21,855 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 60.031 -30224 6579.4 -36803 -36803 0.00026668 0.00017144 0.00034288 1.4259e+05 2024-05-08 07:45:59,767 INFO [main.py:798]
{rank 0/128} MD step = 93900 step time: 00:00:00.380996 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:46:10,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 59.824 -30307 6556.8 -36864 -36864 0.00029525 0.00022858 0.00040955 1.4274e+05 2024-05-08 07:46:49,471 INFO [main.py:798]
{rank 0/128} MD step = 94000 step time: 00:00:00.399603 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:47:03,227 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 60.388 -30152 6618.7 -36770 -36770 0.00019525 0.00015239 0.00030478 1.4293e+05 2024-05-08 07:47:41,550 INFO [main.py:798]
{rank 0/128} MD step = 94100 step time: 00:00:00.435668 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:47:53,934 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 60.235 -30144 6601.8 -36746 -36746 0.00021906 0.00026668 0.00034288 1.4312e+05 2024-05-08 07:48:31,098 INFO [main.py:798]
{rank 0/128} MD step = 94200 step time: 00:00:00.392608 Performance: 33.338 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:48:48,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 18840 58.916 -30317 6457.3 -36774 -36774 0.00024763 0.00026668 0.00044288 1.4323e+05 2024-05-08 07:49:20,399 INFO [main.py:798]
{rank 0/128} MD step = 94300 step time: 00:00:00.361440 Performance: 33.339 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:49:34,661 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 59.641 -30249 6536.8 -36785 -36785 4.7622e-05 0.00015239 0.00026668 1.434e+05 2024-05-08 07:50:10,714 INFO [main.py:798]
{rank 0/128} MD step = 94400 step time: 00:00:00.424931 Performance: 33.340 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:50:22,121 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 60.217 -30255 6599.9 -36855 -36855 1.9049e-05 0.00036193 0.00041907 1.4359e+05 2024-05-08 07:50:59,161 INFO [main.py:798]
{rank 0/128} MD step = 94500 step time: 00:00:00.412004 Performance: 33.343 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 07:51:10,193 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 59.716 -30246 6544.9 -36791 -36791 -1.9049e-05 0.00023811 0.00030478 1.4374e+05 2024-05-08 07:51:46,199 INFO [main.py:798]
{rank 0/128} MD step = 94600 step time: 00:00:00.397139 Performance: 33.346 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 07:52:18,534 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 60.078 -30028 6584.6 -36612 -36612 0.00013334 0.00029525 0.00041907 1.4394e+05 2024-05-08 07:52:58,152 INFO [main.py:798]
{rank 0/128} MD step = 94700 step time: 00:00:00.385278 Performance: 33.332 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:53:15,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 18940 59.528 -30183 6524.3 -36708 -36708 0.00029525 0.00034288 0.00034288 1.441e+05 2024-05-08 07:53:53,819 INFO [main.py:798]
{rank 0/128} MD step = 94800 step time: 00:00:00.377416 Performance: 33.330 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:54:06,013 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 59.401 -30323 6510.4 -36834 -36834 0.00019049 1.4287e-05 0.00025716 1.4425e+05 2024-05-08 07:54:40,509 INFO [main.py:798]
{rank 0/128} MD step = 94900 step time: 00:00:00.398168 Performance: 33.333 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:55:01,068 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 60.613 -30249 6643.3 -36893 -36893 0.00015239 0.0002524 0.00051431 1.4441e+05 2024-05-08 07:55:30,767 INFO [main.py:798]
{rank 0/128} MD step = 95000 step time: 00:00:00.314985 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:55:44,543 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 58.974 -30310 6463.6 -36774 -36774 0.00018096 0.0003143 0.00026668 1.4459e+05 2024-05-08 07:56:21,465 INFO [main.py:798]
{rank 0/128} MD step = 95100 step time: 00:00:00.389207 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:56:34,793 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 59.634 -30191 6535.9 -36727 -36727 1.9049e-05 0.00026668 0.00037621 1.4473e+05 2024-05-08 07:57:09,788 INFO [main.py:798]
{rank 0/128} MD step = 95200 step time: 00:00:00.351392 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:57:25,006 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 60.428 -30060 6623 -36683 -36683 0.00014287 0.00015715 0.00040002 1.4492e+05 2024-05-08 07:58:03,432 INFO [main.py:798]
{rank 0/128} MD step = 95300 step time: 00:00:00.326697 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:58:16,998 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 59.046 -30224 6471.6 -36696 -36696 0.00022858 0.00023811 0.00033335 1.4507e+05 2024-05-08 07:58:54,175 INFO [main.py:798]
{rank 0/128} MD step = 95400 step time: 00:00:00.338699 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:59:04,856 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 60.302 -30084 6609.1 -36693 -36693 0.00026668 0.00020954 0.00030478 1.4523e+05 2024-05-08 07:59:41,860 INFO [main.py:798]
{rank 0/128} MD step = 95500 step time: 00:00:00.297691 Performance: 33.340 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 07:59:54,747 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 60.319 -30161 6611.1 -36772 -36772 0.00030478 0.00026668 0.00022858 1.4538e+05 2024-05-08 08:00:34,437 INFO [main.py:798]
{rank 0/128} MD step = 95600 step time: 00:00:00.372050 Performance: 33.339 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 08:00:45,953 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 60.147 -30087 6592.2 -36679 -36679 0.00026668 0.00027621 0.00028573 1.4558e+05 2024-05-08 08:01:25,746 INFO [main.py:798]
{rank 0/128} MD step = 95700 step time: 00:00:00.357576 Performance: 33.339 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 08:01:37,307 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 59.918 -30204 6567 -36771 -36771 0.00019049 0.00023811 0.00027621 1.4575e+05 2024-05-08 08:02:16,561 INFO [main.py:798]
{rank 0/128} MD step = 95800 step time: 00:00:00.349299 Performance: 33.340 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 08:02:27,458 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 60.401 -30112 6620 -36732 -36732 5.7146e-05 0.00017144 0.00034288 1.4589e+05 2024-05-08 08:03:03,688 INFO [main.py:798]
{rank 0/128} MD step = 95900 step time: 00:00:00.353698 Performance: 33.343 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:03:14,575 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 60.06 -30151 6582.6 -36734 -36734 0.00019049 0.00022858 0.00026668 1.4607e+05 2024-05-08 08:03:50,805 INFO [main.py:798]
{rank 0/128} MD step = 96000 step time: 00:00:00.345149 Performance: 33.346 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:04:01,795 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 60.864 -29999 6670.7 -36669 -36669 0.00021906 0.00015239 0.00029049 1.4623e+05 2024-05-08 08:04:38,534 INFO [main.py:798]
{rank 0/128} MD step = 96100 step time: 00:00:00.386841 Performance: 33.349 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:04:51,012 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 60.063 -30239 6583 -36822 -36822 0.0002524 0.00015239 0.00022858 1.4638e+05 2024-05-08 08:05:28,528 INFO [main.py:798]
{rank 0/128} MD step = 96200 step time: 00:00:00.387204 Performance: 33.350 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:05:38,919 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 60.667 -30154 6649.2 -36803 -36803 0.00017144 0.00022858 0.0003905 1.4654e+05 2024-05-08 08:06:15,602 INFO [main.py:798]
{rank 0/128} MD step = 96300 step time: 00:00:00.417340 Performance: 33.354 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:06:26,807 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 60.226 -30278 6600.9 -36879 -36879 0.00027621 0.00024763 0.0004286 1.467e+05 2024-05-08 08:07:04,363 INFO [main.py:798]
{rank 0/128} MD step = 96400 step time: 00:00:00.417587 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:07:18,238 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 59.569 -30166 6528.9 -36694 -36694 2.8573e-05 0.00015715 0.00036193 1.4686e+05 2024-05-08 08:07:49,219 INFO [main.py:798]
{rank 0/128} MD step = 96500 step time: 00:00:00.280601 Performance: 33.360 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:08:13,572 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 59.647 -30231 6537.4 -36769 -36769 0.00020954 9.5243e-05 0.00038574 1.4701e+05 2024-05-08 08:08:53,044 INFO [main.py:798]
{rank 0/128} MD step = 96600 step time: 00:00:00.315044 Performance: 33.352 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:09:03,442 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 59.311 -30116 6500.6 -36617 -36617 0.00012382 0.00015239 0.00020954 1.4718e+05 2024-05-08 08:09:43,703 INFO [main.py:798]
{rank 0/128} MD step = 96700 step time: 00:00:00.334339 Performance: 33.353 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:10:08,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 19340 61.251 -29932 6713.1 -36645 -36645 5.7146e-05 0.00018096 0.00025716 1.4737e+05 2024-05-08 08:10:49,870 INFO [main.py:798]
{rank 0/128} MD step = 96800 step time: 00:00:00.347768 Performance: 33.343 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:11:01,130 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 59.546 -30080 6526.3 -36606 -36606 0.00019049 0.0002143 0.00026668 1.475e+05 2024-05-08 08:11:41,593 INFO [main.py:798]
{rank 0/128} MD step = 96900 step time: 00:00:00.441781 Performance: 33.344 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:11:54,823 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 59.64 -30110 6536.6 -36647 -36647 0.00012382 0.00021906 0.00047622 1.4768e+05 2024-05-08 08:12:27,992 INFO [main.py:798]
{rank 0/128} MD step = 97000 step time: 00:00:00.360090 Performance: 33.347 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:12:39,528 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 60.949 -29973 6680.1 -36653 -36653 7.6195e-05 0.00019049 0.00037621 1.4785e+05 2024-05-08 08:13:25,769 INFO [main.py:798]
{rank 0/128} MD step = 97100 step time: 00:00:00.363533 Performance: 33.343 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:13:48,460 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 60.161 -30098 6593.7 -36692 -36692 0.00022858 6.667e-05 0.00043812 1.4805e+05 2024-05-08 08:14:22,316 INFO [main.py:798]
{rank 0/128} MD step = 97200 step time: 00:00:00.401364 Performance: 33.340 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 08:14:38,470 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 59.993 -30047 6575.3 -36623 -36623 0.00013334 0.00030478 0.00045717 1.4819e+05 2024-05-08 08:15:12,664 INFO [main.py:798]
{rank 0/128} MD step = 97300 step time: 00:00:00.337872 Performance: 33.341 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 08:15:23,624 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 59.343 -30083 6504.1 -36587 -36587 0 0.00019049 0.00041907 1.4838e+05 2024-05-08 08:16:02,715 INFO [main.py:798]
{rank 0/128} MD step = 97400 step time: 00:00:00.342775 Performance: 33.342 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:16:16,057 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 60.924 -29959 6677.4 -36637 -36637 0.00030478 0.00020954 0.00022858 1.4856e+05 2024-05-08 08:16:52,202 INFO [main.py:798]
{rank 0/128} MD step = 97500 step time: 00:00:00.316353 Performance: 33.344 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:17:11,378 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 59.898 -30066 6564.9 -36631 -36631 0.00019049 0.00014287 0.00040002 1.4874e+05 2024-05-08 08:17:49,737 INFO [main.py:798]
{rank 0/128} MD step = 97600 step time: 00:00:00.348270 Performance: 33.340 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 08:18:02,953 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 59.518 -30091 6523.3 -36614 -36614 0.00013334 0.00030478 0.00041907 1.4888e+05 2024-05-08 08:18:42,561 INFO [main.py:798]
{rank 0/128} MD step = 97700 step time: 00:00:00.422875 Performance: 33.339 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 08:18:52,584 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 59.921 -30118 6567.5 -36685 -36685 0.00019049 0.00015239 0.0003524 1.49e+05 2024-05-08 08:19:31,673 INFO [main.py:798]
{rank 0/128} MD step = 97800 step time: 00:00:00.444318 Performance: 33.341 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-08 08:19:42,106 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 60.29 -30049 6607.8 -36656 -36656 0.00010477 0.00024763 0.00030478 1.4916e+05 2024-05-08 08:20:20,486 INFO [main.py:798]
{rank 0/128} MD step = 97900 step time: 00:00:00.453133 Performance: 33.343 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:20:30,935 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 59.45 -30257 6515.8 -36773 -36773 0.00022858 0.00011429 0.00030478 1.4929e+05 2024-05-08 08:21:07,282 INFO [main.py:798]
{rank 0/128} MD step = 98000 step time: 00:00:00.413664 Performance: 33.346 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:21:18,838 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 59.7 -30205 6543.2 -36749 -36749 0.00013334 0.00021906 0.00047622 1.4945e+05 2024-05-08 08:21:52,945 INFO [main.py:798]
{rank 0/128} MD step = 98100 step time: 00:00:00.363614 Performance: 33.350 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:22:05,416 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 60.142 -30207 6591.6 -36799 -36799 0.00036193 0.00021906 0.00027144 1.4962e+05 2024-05-08 08:22:40,564 INFO [main.py:798]
{rank 0/128} MD step = 98200 step time: 00:00:00.426389 Performance: 33.353 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:22:51,680 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 59.601 -30323 6532.3 -36855 -36855 0.00022858 0.00026668 0.00045717 1.4974e+05 2024-05-08 08:23:27,861 INFO [main.py:798]
{rank 0/128} MD step = 98300 step time: 00:00:00.421714 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:23:38,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 60.15 -30152 6592.5 -36745 -36745 0.00022858 0.00020954 0.0003524 1.4993e+05 2024-05-08 08:24:14,130 INFO [main.py:798]
{rank 0/128} MD step = 98400 step time: 00:00:00.383889 Performance: 33.360 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:24:26,338 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 59.278 -30374 6497 -36871 -36871 0.00036193 0.00030478 0.00036193 1.5008e+05 2024-05-08 08:25:02,463 INFO [main.py:798]
{rank 0/128} MD step = 98500 step time: 00:00:00.369593 Performance: 33.362 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:25:13,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 60.266 -30183 6605.2 -36789 -36789 7.6195e-05 5.7146e-05 0.00028573 1.5023e+05 2024-05-08 08:25:49,229 INFO [main.py:798]
{rank 0/128} MD step = 98600 step time: 00:00:00.332928 Performance: 33.365 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:26:01,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 19720 59.851 -30231 6559.7 -36791 -36791 0.00024763 0.00014287 0.00038097 1.5039e+05 2024-05-08 08:26:35,766 INFO [main.py:798]
{rank 0/128} MD step = 98700 step time: 00:00:00.373055 Performance: 33.369 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:26:52,322 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 60.369 -30177 6616.5 -36793 -36793 3.8097e-05 0.00022858 0.00034288 1.5058e+05 2024-05-08 08:27:27,795 INFO [main.py:798]
{rank 0/128} MD step = 98800 step time: 00:00:00.336380 Performance: 33.369 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:27:39,918 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 60.533 -30086 6634.5 -36720 -36720 0.00017144 7.6195e-05 0.00034288 1.5073e+05 2024-05-08 08:28:16,791 INFO [main.py:798]
{rank 0/128} MD step = 98900 step time: 00:00:00.263285 Performance: 33.370 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:28:30,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 60.614 -30023 6643.3 -36666 -36666 0.00038097 0.00013334 0.00023811 1.5093e+05 2024-05-08 08:29:10,637 INFO [main.py:798]
{rank 0/128} MD step = 99000 step time: 00:00:00.337322 Performance: 33.369 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:29:26,529 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 60.972 -30173 6682.6 -36856 -36856 0.00022858 0.00025716 0.00020001 1.5105e+05 2024-05-08 08:30:07,329 INFO [main.py:798]
{rank 0/128} MD step = 99100 step time: 00:00:00.303379 Performance: 33.366 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:30:18,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 60.232 -30171 6601.4 -36772 -36772 0.00020001 0.00029525 0.00050479 1.5122e+05 2024-05-08 08:30:52,168 INFO [main.py:798]
{rank 0/128} MD step = 99200 step time: 00:00:00.291991 Performance: 33.370 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:31:04,672 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 60.21 -30268 6599.1 -36867 -36867 0.00048574 0.00017144 0.00049527 1.5133e+05 2024-05-08 08:31:38,784 INFO [main.py:798]
{rank 0/128} MD step = 99300 step time: 00:00:00.305055 Performance: 33.374 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:32:13,821 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 60.628 -30240 6644.9 -36884 -36884 0.00018096 7.6195e-05 0.00010477 1.5151e+05 2024-05-08 08:32:58,286 INFO [main.py:798]
{rank 0/128} MD step = 99400 step time: 00:00:00.432316 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:33:11,511 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 60.201 -30308 6598.2 -36906 -36906 0.00026668 0.00013334 0.00045717 1.5166e+05 2024-05-08 08:33:44,722 INFO [main.py:798]
{rank 0/128} MD step = 99500 step time: 00:00:00.305944 Performance: 33.359 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:34:03,840 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 59.876 -30296 6562.5 -36858 -36858 0.00017144 0.00018096 0.00037145 1.5186e+05 2024-05-08 08:34:41,991 INFO [main.py:798]
{rank 0/128} MD step = 99600 step time: 00:00:00.363155 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:34:56,231 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 60.107 -30241 6587.8 -36829 -36829 0.00034288 0.00022858 0.00034288 1.5201e+05 2024-05-08 08:35:31,733 INFO [main.py:798]
{rank 0/128} MD step = 99700 step time: 00:00:00.394410 Performance: 33.357 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-08 08:35:44,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 59.459 -30276 6516.7 -36792 -36792 3.8097e-05 0.00023811 0.00026668 1.5217e+05 2024-05-08 08:36:19,651 INFO [main.py:798]
{rank 0/128} MD step = 99800 step time: 00:00:00.398694 Performance: 33.360 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:36:32,664 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 59.185 -30139 6486.7 -36626 -36626 0.00012382 0.00024763 0.00034288 1.5237e+05 2024-05-08 08:37:07,882 INFO [main.py:798]
{rank 0/128} MD step = 99900 step time: 00:00:00.334229 Performance: 33.362 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:37:24,407 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 59.421 -30244 6512.6 -36756 -36756 0.00011429 0.00022858 0.00047622 1.5247e+05 2024-05-08 08:38:00,949 INFO [main.py:798]
{rank 0/128} MD step = 100000 step time: 00:00:00.328408 Performance: 33.361 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:38:13,847 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 59.057 -30236 6472.8 -36709 -36709 0.00024763 0.00013334 0.00024763 1.5267e+05 2024-05-08 08:38:50,985 INFO [main.py:798]
{rank 0/128} MD step = 100100 step time: 00:00:00.275036 Performance: 33.362 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:39:09,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100100 20020 61.725 -29983 6765.2 -36749 -36749 0.00020954 0.00019049 0.00038097 1.5284e+05 2024-05-08 08:39:49,469 INFO [main.py:798]
{rank 0/128} MD step = 100200 step time: 00:00:00.336505 Performance: 33.358 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-08 08:40:00,829 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 59.969 -30315 6572.7 -36887 -36887 0.00030478 0.00027144 0.00053336 1.53e+05 2024-05-08 08:40:39,925 INFO [main.py:798]
{rank 0/128} MD step = 100300 step time: 00:00:00.349447 Performance: 33.359 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-08 08:40:57,565 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 60.619 -30119 6643.9 -36763 -36763 0.00022858 0.00025716 0.00034288 1.5321e+05 2024-05-08 08:41:38,799 INFO [main.py:798]
{rank 0/128} MD step = 100400 step time: 00:00:00.363502 Performance: 33.354 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:41:50,465 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 60.021 -30318 6578.3 -36896 -36896 0.00024763 0.00025716 0.00034288 1.5335e+05 2024-05-08 08:42:27,471 INFO [main.py:798]
{rank 0/128} MD step = 100500 step time: 00:00:00.388685 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-08 08:42:41,157 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 59.71 -30218 6544.3 -36762 -36762 0.00032383 0.00027621 0.00044764 1.535e+05 2024-05-08 08:43:18,718 INFO [main.py:798]
{rank 0/128} MD step = 100600 step time: 00:00:00.371469 Performance: 33.357 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-08 08:43:30,283 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 59.458 -30219 6516.7 -36736 -36736 0.00017144 0.00022858 0.00025716 1.5368e+05 2024-05-08 08:44:05,614 INFO [main.py:798]
{rank 0/128} MD step = 100700 step time: 00:00:00.324612 Performance: 33.360 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:44:15,887 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 60.472 -30154 6627.8 -36782 -36782 0.00020954 0.00017144 0.00047622 1.5385e+05 2024-05-08 08:44:53,331 INFO [main.py:798]
{rank 0/128} MD step = 100800 step time: 00:00:00.383712 Performance: 33.362 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:45:04,936 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 60.919 -30043 6676.8 -36719 -36719 0.00030478 0.00030478 0.00020954 1.5402e+05 2024-05-08 08:45:40,107 INFO [main.py:798]
{rank 0/128} MD step = 100900 step time: 00:00:00.414527 Performance: 33.366 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:45:51,922 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 60.492 -30190 6630 -36820 -36820 0.00022858 0.00033811 0.00053336 1.5418e+05 2024-05-08 08:46:28,527 INFO [main.py:798]
{rank 0/128} MD step = 101000 step time: 00:00:00.418141 Performance: 33.368 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:46:44,268 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 58.84 -30290 6448.9 -36739 -36739 0.00015239 0.00015239 0.00036193 1.5435e+05 2024-05-08 08:47:20,246 INFO [main.py:798]
{rank 0/128} MD step = 101100 step time: 00:00:00.489615 Performance: 33.368 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:47:33,656 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 58.769 -30375 6441.1 -36816 -36816 0.00019049 0.00014763 0.00034288 1.5453e+05 2024-05-08 08:48:09,322 INFO [main.py:798]
{rank 0/128} MD step = 101200 step time: 00:00:00.441727 Performance: 33.369 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:48:22,070 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 59.138 -30296 6481.6 -36777 -36777 0.00020001 7.6195e-05 0.00038097 1.5467e+05 2024-05-08 08:48:56,074 INFO [main.py:798]
{rank 0/128} MD step = 101300 step time: 00:00:00.392273 Performance: 33.373 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:49:07,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 60.383 -30188 6618.1 -36806 -36806 0.00027621 0.00030478 0.00038097 1.5481e+05 2024-05-08 08:49:43,403 INFO [main.py:798]
{rank 0/128} MD step = 101400 step time: 00:00:00.376568 Performance: 33.375 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-08 08:49:54,507 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 60.714 -30150 6654.3 -36804 -36804 0.00026668 0.00030478 0.00043812 1.5497e+05 2024-05-08 08:50:27,983 INFO [main.py:798]
{rank 0/128} MD step = 101500 step time: 00:00:00.280578 Performance: 33.380 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-08 08:50:37,360 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 58.922 -30390 6457.9 -36848 -36848 0.00017144 0.00018096 0.00030478 1.5514e+05 2024-05-08 08:51:16,496 INFO [main.py:798]
{rank 0/128} MD step = 101600 step time: 00:00:00.332050 Performance: 33.382 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-08 08:51:28,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101600 20320 59.734 -30221 6546.9 -36768 -36768 0.00019049 0.00016191 0.00035716 1.553e+05 2024-05-08 08:52:07,371 INFO [main.py:798]
{rank 0/128} MD step = 101700 step time: 00:00:00.307902 Performance: 33.383 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-08 08:52:16,920 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 60.035 -30219 6580 -36799 -36799 0.00014287 0.00022858 0.00032383 1.5546e+05 2024-05-08 08:52:51,688 INFO [main.py:798]
{rank 0/128} MD step = 101800 step time: 00:00:00.356474 Performance: 33.387 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-08 08:53:05,971 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 60.304 -30337 6609.4 -36947 -36947 0.00017144 7.6195e-05 0.00037145 1.5561e+05 2024-05-08 08:53:42,851 INFO [main.py:798]
{rank 0/128} MD step = 101900 step time: 00:00:00.403977 Performance: 33.388 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-08 08:53:55,343 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 59.479 -30345 6518.9 -36864 -36864 0.00026668 0.00020477 0.00030478 1.5576e+05 2024-05-08 08:54:32,640 INFO [main.py:798]
{rank 0/128} MD step = 102000 step time: 00:00:00.415468 Performance: 33.389 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-08 08:54:46,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 60.462 -30242 6626.7 -36869 -36869 0.00032383 0.00020954 0.00026668 1.5592e+05 2024-05-08 08:55:20,249 INFO [main.py:798]
{rank 0/128} MD step = 102100 step time: 00:00:00.382269 Performance: 33.392 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-08 08:55:30,891 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 60.165 -30299 6594.1 -36893 -36893 0.00017144 0.00030478 0.00045241 1.5606e+05 2024-05-08 08:56:08,821 INFO [main.py:798]
{rank 0/128} MD step = 102200 step time: 00:00:00.395423 Performance: 33.394 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 08:56:20,477 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 59.195 -30410 6487.9 -36897 -36897 0.00040955 0.00019049 0.00022858 1.5623e+05 2024-05-08 08:56:54,488 INFO [main.py:798]
{rank 0/128} MD step = 102300 step time: 00:00:00.330635 Performance: 33.397 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 08:57:05,217 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 60.13 -30197 6590.4 -36787 -36787 0.00028573 0.00028573 0.00040478 1.5642e+05 2024-05-08 08:57:44,753 INFO [main.py:798]
{rank 0/128} MD step = 102400 step time: 00:00:00.311593 Performance: 33.398 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 08:57:54,863 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 60.031 -30294 6579.5 -36873 -36873 0.00034288 0.00016191 0.00030478 1.5659e+05 2024-05-08 08:58:30,994 INFO [main.py:798]
{rank 0/128} MD step = 102500 step time: 00:00:00.349728 Performance: 33.402 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 08:58:42,253 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 59.971 -30289 6572.9 -36862 -36862 0.00038097 0.00022858 0.00022858 1.5675e+05 2024-05-08 08:59:20,898 INFO [main.py:798]
{rank 0/128} MD step = 102600 step time: 00:00:00.375837 Performance: 33.403 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 08:59:32,118 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 60.677 -30182 6650.2 -36833 -36833 0.00021906 0.00036193 0.00029525 1.5693e+05 2024-05-08 09:00:07,822 INFO [main.py:798]
{rank 0/128} MD step = 102700 step time: 00:00:00.354364 Performance: 33.406 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:00:22,291 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 60.724 -30340 6655.4 -36995 -36995 0.00015239 0.0001381 0.00053336 1.5707e+05 2024-05-08 09:00:59,537 INFO [main.py:798]
{rank 0/128} MD step = 102800 step time: 00:00:00.371107 Performance: 33.406 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:01:16,299 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 59.052 -30402 6472.1 -36874 -36874 0.00024763 0.00026668 0.00018572 1.5728e+05 2024-05-08 09:01:53,986 INFO [main.py:798]
{rank 0/128} MD step = 102900 step time: 00:00:00.342144 Performance: 33.404 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:02:06,329 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 60.453 -30120 6625.7 -36746 -36746 0.00022858 0.00022858 0.0003905 1.5747e+05 2024-05-08 09:02:43,124 INFO [main.py:798]
{rank 0/128} MD step = 103000 step time: 00:00:00.354104 Performance: 33.406 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:03:10,822 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 60.898 -30022 6674.5 -36696 -36696 0.00026668 -4.286e-05 0.00028573 1.5765e+05 2024-05-08 09:03:43,871 INFO [main.py:798]
{rank 0/128} MD step = 103100 step time: 00:00:00.467682 Performance: 33.400 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 09:03:55,895 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 59.021 -30453 6468.7 -36922 -36922 0.00019049 0.00038097 0.00040002 1.578e+05 2024-05-08 09:04:26,656 INFO [main.py:798]
{rank 0/128} MD step = 103200 step time: 00:00:00.407981 Performance: 33.406 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:04:40,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103200 20640 59.523 -30372 6523.8 -36896 -36896 0.00030478 0.00017144 0.00032383 1.5796e+05 2024-05-08 09:05:16,180 INFO [main.py:798]
{rank 0/128} MD step = 103300 step time: 00:00:00.321729 Performance: 33.407 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:05:45,597 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 59.951 -30345 6570.7 -36916 -36916 0.00027621 0.00024287 0.00053336 1.5815e+05 2024-05-08 09:06:23,178 INFO [main.py:798]
{rank 0/128} MD step = 103400 step time: 00:00:00.383603 Performance: 33.398 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 09:06:34,330 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 59.758 -30293 6549.6 -36843 -36843 0.00037145 0.00041907 0.00034288 1.5832e+05 2024-05-08 09:07:11,617 INFO [main.py:798]
{rank 0/128} MD step = 103500 step time: 00:00:00.392715 Performance: 33.400 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 09:07:23,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 59.714 -30356 6544.7 -36901 -36901 0.00010477 0.00023811 0.00034288 1.5848e+05 2024-05-08 09:07:58,349 INFO [main.py:798]
{rank 0/128} MD step = 103600 step time: 00:00:00.420957 Performance: 33.403 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:08:09,571 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 60.133 -30343 6590.7 -36934 -36934 0.00023811 0.0002524 0.0003143 1.5863e+05 2024-05-08 09:08:51,253 INFO [main.py:798]
{rank 0/128} MD step = 103700 step time: 00:00:00.341855 Performance: 33.402 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 09:09:10,867 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 59.482 -30233 6519.3 -36753 -36753 0.00033335 0.00030478 0.00038574 1.5884e+05 2024-05-08 09:09:46,424 INFO [main.py:798]
{rank 0/128} MD step = 103800 step time: 00:00:00.403342 Performance: 33.400 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 09:09:58,042 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 60.439 -30275 6624.2 -36900 -36900 0.00019049 0.00032383 0.00038097 1.5895e+05 2024-05-08 09:10:33,731 INFO [main.py:798]
{rank 0/128} MD step = 103900 step time: 00:00:00.440980 Performance: 33.403 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 09:10:52,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 60.184 -30310 6596.3 -36906 -36906 0.00018096 0.00022858 0.00043812 1.5914e+05 2024-05-08 09:11:25,816 INFO [main.py:798]
{rank 0/128} MD step = 104000 step time: 00:00:00.372412 Performance: 33.403 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-08 09:11:38,205 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 60.122 -30322 6589.5 -36911 -36911 0.00024763 0.00036193 0.00030478 1.5936e+05 2024-05-08 09:12:15,641 INFO [main.py:798]
{rank 0/128} MD step = 104100 step time: 00:00:00.353894 Performance: 33.404 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:12:27,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 59.29 -30455 6498.2 -36953 -36953 0.00029525 0.00021906 0.0004286 1.5952e+05 2024-05-08 09:13:03,954 INFO [main.py:798]
{rank 0/128} MD step = 104200 step time: 00:00:00.365319 Performance: 33.406 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:13:15,640 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 59.747 -30339 6548.4 -36888 -36888 0.00028573 0.00021906 0.00043812 1.597e+05 2024-05-08 09:13:51,380 INFO [main.py:798]
{rank 0/128} MD step = 104300 step time: 00:00:00.385349 Performance: 33.409 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:14:01,833 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 59.815 -30434 6555.8 -36989 -36989 0.00015239 0.00045717 0.00028573 1.5984e+05 2024-05-08 09:14:39,827 INFO [main.py:798]
{rank 0/128} MD step = 104400 step time: 00:00:00.372749 Performance: 33.411 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-08 09:14:50,540 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 60.516 -30235 6632.6 -36868 -36868 0.00013334 0.00016191 0.00040955 1.6006e+05 2024-05-08 09:15:27,390 INFO [main.py:798]
{rank 0/128} MD step = 104500 step time: 00:00:00.413983 Performance: 33.413 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:15:38,719 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 59.716 -30353 6545 -36898 -36898 0.00015239 0.00022858 0.00024763 1.6022e+05 2024-05-08 09:16:16,285 INFO [main.py:798]
{rank 0/128} MD step = 104600 step time: 00:00:00.367471 Performance: 33.415 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:16:27,338 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 59.471 -30336 6518.1 -36854 -36854 0.00022858 0.00019049 0.00026668 1.604e+05 2024-05-08 09:17:01,174 INFO [main.py:798]
{rank 0/128} MD step = 104700 step time: 00:00:00.331690 Performance: 33.419 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:17:14,715 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 59.83 -30264 6557.4 -36821 -36821 0.00022858 0.00015239 0.00032859 1.6058e+05 2024-05-08 09:17:52,549 INFO [main.py:798]
{rank 0/128} MD step = 104800 step time: 00:00:00.352356 Performance: 33.419 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:18:09,071 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 60.128 -30097 6590.1 -36687 -36687 0.00026668 0.00023811 0.00026192 1.6076e+05 2024-05-08 09:18:46,231 INFO [main.py:798]
{rank 0/128} MD step = 104900 step time: 00:00:00.391893 Performance: 33.418 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:18:58,112 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 58.989 -30397 6465.3 -36862 -36862 0.00023335 0.00028573 0.0003143 1.6092e+05 2024-05-08 09:19:37,089 INFO [main.py:798]
{rank 0/128} MD step = 105000 step time: 00:00:00.393779 Performance: 33.419 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:19:46,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 60.553 -30257 6636.7 -36893 -36893 0.00020954 0.00024763 0.00044764 1.6107e+05 2024-05-08 09:20:25,486 INFO [main.py:798]
{rank 0/128} MD step = 105100 step time: 00:00:00.454610 Performance: 33.421 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:20:42,615 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 60.065 -30241 6583.2 -36824 -36824 0.00032383 0.00027144 0.00030478 1.6125e+05 2024-05-08 09:21:17,236 INFO [main.py:798]
{rank 0/128} MD step = 105200 step time: 00:00:00.423568 Performance: 33.421 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:21:30,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105200 21040 60.642 -30236 6646.4 -36882 -36882 0.00022858 0.00026668 0.00040955 1.614e+05 2024-05-08 09:22:04,369 INFO [main.py:798]
{rank 0/128} MD step = 105300 step time: 00:00:00.386703 Performance: 33.423 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:22:17,412 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 60.853 -30233 6669.6 -36902 -36902 0.00017144 0.00020954 0.00015239 1.6156e+05 2024-05-08 09:22:52,033 INFO [main.py:798]
{rank 0/128} MD step = 105400 step time: 00:00:00.367762 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:23:07,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105400 21080 59.937 -30399 6569.2 -36969 -36969 0.00028573 0.00030478 0.00045717 1.6172e+05 2024-05-08 09:23:44,101 INFO [main.py:798]
{rank 0/128} MD step = 105500 step time: 00:00:00.326621 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:24:05,011 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 60.132 -30230 6590.5 -36820 -36820 0.00026668 0.00029049 0.00045717 1.6193e+05 2024-05-08 09:24:43,339 INFO [main.py:798]
{rank 0/128} MD step = 105600 step time: 00:00:00.370051 Performance: 33.421 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:24:54,130 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 59.317 -30230 6501.2 -36731 -36731 0.00027621 0.00038097 0.00034288 1.6211e+05 2024-05-08 09:25:31,822 INFO [main.py:798]
{rank 0/128} MD step = 105700 step time: 00:00:00.361648 Performance: 33.423 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:25:45,966 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 60.715 -30039 6654.5 -36694 -36694 0.00019049 0.00024763 0.00034288 1.6232e+05 2024-05-08 09:26:23,368 INFO [main.py:798]
{rank 0/128} MD step = 105800 step time: 00:00:00.408412 Performance: 33.423 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:26:35,943 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 59.129 -30341 6480.7 -36821 -36821 0.00043812 0.00032859 0.00034288 1.6245e+05 2024-05-08 09:27:12,866 INFO [main.py:798]
{rank 0/128} MD step = 105900 step time: 00:00:00.383955 Performance: 33.424 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:27:26,853 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 59.878 -30269 6562.7 -36832 -36832 0.00030478 0.00022858 0.00049527 1.6259e+05 2024-05-08 09:28:02,124 INFO [main.py:798]
{rank 0/128} MD step = 106000 step time: 00:00:00.375621 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:28:21,490 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 61.137 -30093 6700.7 -36794 -36794 0.00017144 0.0003524 0.00036193 1.6277e+05 2024-05-08 09:28:57,368 INFO [main.py:798]
{rank 0/128} MD step = 106100 step time: 00:00:00.436339 Performance: 33.424 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:29:11,781 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 61.17 -30097 6704.3 -36802 -36802 0.00022858 0.00026668 0.00044764 1.6295e+05 2024-05-08 09:29:44,014 INFO [main.py:798]
{rank 0/128} MD step = 106200 step time: 00:00:00.326206 Performance: 33.427 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:29:56,064 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 59.601 -30306 6532.3 -36838 -36838 0.00033811 0.00030478 0.00032383 1.6307e+05 2024-05-08 09:30:35,316 INFO [main.py:798]
{rank 0/128} MD step = 106300 step time: 00:00:00.343545 Performance: 33.427 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:30:50,887 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 59.687 -30299 6541.8 -36841 -36841 0.00024763 0.00018096 0.00040955 1.6325e+05 2024-05-08 09:31:31,806 INFO [main.py:798]
{rank 0/128} MD step = 106400 step time: 00:00:00.478507 Performance: 33.424 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:31:45,435 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 60.196 -30428 6597.5 -37026 -37026 0.00028573 0.00033335 0.00049527 1.6342e+05 2024-05-08 09:32:19,821 INFO [main.py:798]
{rank 0/128} MD step = 106500 step time: 00:00:00.469866 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:32:35,554 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 59.509 -30361 6522.2 -36883 -36883 0.00026668 0.00022858 0.00026192 1.6359e+05 2024-05-08 09:33:10,998 INFO [main.py:798]
{rank 0/128} MD step = 106600 step time: 00:00:00.415945 Performance: 33.427 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 09:33:24,320 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 60.398 -30388 6619.7 -37008 -37008 0.00026668 0.00028573 0.00034288 1.6374e+05 2024-05-08 09:33:59,333 INFO [main.py:798]
{rank 0/128} MD step = 106700 step time: 00:00:00.359790 Performance: 33.429 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:34:16,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106700 21340 60.709 -30234 6653.8 -36888 -36888 0.00030478 0.00036193 0.00023811 1.6394e+05 2024-05-08 09:34:50,796 INFO [main.py:798]
{rank 0/128} MD step = 106800 step time: 00:00:00.355576 Performance: 33.429 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:35:02,421 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 60.839 -30201 6668 -36869 -36869 0.00018096 0.00029525 0.00050003 1.6411e+05 2024-05-08 09:35:38,632 INFO [main.py:798]
{rank 0/128} MD step = 106900 step time: 00:00:00.362044 Performance: 33.431 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:35:48,318 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 59.671 -30414 6540 -36954 -36954 0.00026668 0.00028573 0.00030478 1.6426e+05 2024-05-08 09:36:25,362 INFO [main.py:798]
{rank 0/128} MD step = 107000 step time: 00:00:00.298309 Performance: 33.434 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:36:38,521 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 59.793 -30380 6553.4 -36934 -36934 0.00023811 0.00032383 0.00028573 1.6442e+05 2024-05-08 09:37:14,068 INFO [main.py:798]
{rank 0/128} MD step = 107100 step time: 00:00:00.332960 Performance: 33.436 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:37:25,551 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 59.649 -30304 6537.6 -36841 -36841 0.00022858 0.00020954 0.00041907 1.6462e+05 2024-05-08 09:38:03,876 INFO [main.py:798]
{rank 0/128} MD step = 107200 step time: 00:00:00.331429 Performance: 33.437 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:38:15,592 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 59.769 -30389 6550.7 -36940 -36940 0.00019049 0.00030478 0.00032383 1.6474e+05 2024-05-08 09:38:53,961 INFO [main.py:798]
{rank 0/128} MD step = 107300 step time: 00:00:00.380595 Performance: 33.438 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:39:06,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107300 21460 59.817 -30260 6556 -36816 -36816 0.00011429 0.00027621 0.00015239 1.6492e+05 2024-05-08 09:39:45,483 INFO [main.py:798]
{rank 0/128} MD step = 107400 step time: 00:00:00.370334 Performance: 33.438 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:39:58,115 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 59.851 -30264 6559.7 -36823 -36823 0.00023811 0.00028573 0.00023811 1.6509e+05 2024-05-08 09:40:33,954 INFO [main.py:798]
{rank 0/128} MD step = 107500 step time: 00:00:00.384878 Performance: 33.440 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:40:46,890 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 59.604 -30359 6532.7 -36891 -36891 0.00018096 0.00034288 0.00038097 1.6525e+05 2024-05-08 09:41:26,721 INFO [main.py:798]
{rank 0/128} MD step = 107600 step time: 00:00:00.388309 Performance: 33.440 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:41:40,680 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 60.225 -30143 6600.7 -36743 -36743 0.00018096 0.00028573 0.00038097 1.6543e+05 2024-05-08 09:42:18,725 INFO [main.py:798]
{rank 0/128} MD step = 107700 step time: 00:00:00.346830 Performance: 33.439 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:42:30,240 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 60.103 -30074 6587.4 -36661 -36661 0.00019049 0.00028573 0.00024763 1.6559e+05 2024-05-08 09:43:06,521 INFO [main.py:798]
{rank 0/128} MD step = 107800 step time: 00:00:00.361466 Performance: 33.442 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:43:17,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107800 21560 60.291 -30087 6608 -36695 -36695 0.00022858 0.00028573 0.00040002 1.6574e+05 2024-05-08 09:43:55,196 INFO [main.py:798]
{rank 0/128} MD step = 107900 step time: 00:00:00.343586 Performance: 33.443 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:44:08,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 59.587 -30066 6530.8 -36597 -36597 0.00047146 0.00040955 0.00028811 1.6589e+05 2024-05-08 09:44:46,192 INFO [main.py:798]
{rank 0/128} MD step = 108000 step time: 00:00:00.389519 Performance: 33.444 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:44:58,028 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 59.639 -30254 6536.5 -36790 -36790 0.00028573 0.00037621 0.00052384 1.6605e+05 2024-05-08 09:45:35,710 INFO [main.py:798]
{rank 0/128} MD step = 108100 step time: 00:00:00.404133 Performance: 33.445 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 09:45:46,457 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 59.839 -30281 6558.5 -36840 -36840 0.00017144 0.00032383 0.00032383 1.6621e+05 2024-05-08 09:46:23,064 INFO [main.py:798]
{rank 0/128} MD step = 108200 step time: 00:00:00.371334 Performance: 33.448 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 09:46:34,052 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 60.383 -30190 6618 -36808 -36808 0.00026668 0.00041907 0.00040002 1.6639e+05 2024-05-08 09:47:10,345 INFO [main.py:798]
{rank 0/128} MD step = 108300 step time: 00:00:00.383186 Performance: 33.450 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:47:21,961 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 59.968 -30232 6572.5 -36804 -36804 0.00026668 0.00026668 0.00041907 1.6654e+05 2024-05-08 09:47:58,663 INFO [main.py:798]
{rank 0/128} MD step = 108400 step time: 00:00:00.356564 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:48:11,098 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 60.776 -30041 6661.1 -36702 -36702 8.5719e-05 0.00026668 0.00036193 1.6672e+05 2024-05-08 09:48:44,949 INFO [main.py:798]
{rank 0/128} MD step = 108500 step time: 00:00:00.375708 Performance: 33.456 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:48:54,688 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 59.847 -30193 6559.3 -36752 -36752 0.00015239 0.00040002 0.00032383 1.669e+05 2024-05-08 09:49:35,055 INFO [main.py:798]
{rank 0/128} MD step = 108600 step time: 00:00:00.352098 Performance: 33.456 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:49:46,189 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 60.567 -30005 6638.3 -36643 -36643 0.00028573 0.00011429 0.00044764 1.6708e+05 2024-05-08 09:50:23,175 INFO [main.py:798]
{rank 0/128} MD step = 108700 step time: 00:00:00.348825 Performance: 33.459 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:50:34,474 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 60.395 -30207 6619.4 -36826 -36826 0.00019049 0.00030478 0.00024763 1.6721e+05 2024-05-08 09:51:16,822 INFO [main.py:798]
{rank 0/128} MD step = 108800 step time: 00:00:00.322936 Performance: 33.457 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:51:28,826 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 59.507 -30136 6522 -36658 -36658 0.00034288 0.00030478 0.00030478 1.6737e+05 2024-05-08 09:52:13,142 INFO [main.py:798]
{rank 0/128} MD step = 108900 step time: 00:00:00.410349 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:52:29,520 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 60.721 -30202 6655.1 -36857 -36857 0.00029525 0.00020954 0.00022858 1.6754e+05 2024-05-08 09:53:12,850 INFO [main.py:798]
{rank 0/128} MD step = 109000 step time: 00:00:00.440595 Performance: 33.450 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:53:24,920 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 59.925 -30192 6567.9 -36760 -36760 0.00036193 0.00028573 0.00034288 1.6768e+05 2024-05-08 09:54:01,609 INFO [main.py:798]
{rank 0/128} MD step = 109100 step time: 00:00:00.360351 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:54:11,537 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 60.163 -30112 6594 -36706 -36706 0.00019049 0.00013334 0.00053336 1.6783e+05 2024-05-08 09:54:47,840 INFO [main.py:798]
{rank 0/128} MD step = 109200 step time: 00:00:00.387053 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:54:59,694 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 60.042 -30156 6580.7 -36737 -36737 0.00034288 0.00019049 0.00046193 1.6801e+05 2024-05-08 09:55:36,948 INFO [main.py:798]
{rank 0/128} MD step = 109300 step time: 00:00:00.369926 Performance: 33.456 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:55:49,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 60.696 -30088 6652.3 -36741 -36741 0.00019049 0.00030002 0.00027621 1.6816e+05 2024-05-08 09:56:26,747 INFO [main.py:798]
{rank 0/128} MD step = 109400 step time: 00:00:00.351392 Performance: 33.457 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:56:39,328 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 59.949 -30102 6570.5 -36673 -36673 0.0003143 0.00030478 0.00036193 1.6835e+05 2024-05-08 09:57:16,080 INFO [main.py:798]
{rank 0/128} MD step = 109500 step time: 00:00:00.369157 Performance: 33.459 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:57:28,384 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 58.854 -30498 6450.4 -36949 -36949 0.00015239 0.00043812 0.00030478 1.6848e+05 2024-05-08 09:58:06,092 INFO [main.py:798]
{rank 0/128} MD step = 109600 step time: 00:00:00.389110 Performance: 33.460 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:58:18,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 60.569 -30228 6638.5 -36866 -36866 0.0003524 0.00040002 0.00030478 1.6864e+05 2024-05-08 09:58:56,231 INFO [main.py:798]
{rank 0/128} MD step = 109700 step time: 00:00:00.391625 Performance: 33.461 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:59:09,839 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 59.919 -30137 6567.2 -36705 -36705 0.00024763 0.00024763 0.00042383 1.6885e+05 2024-05-08 09:59:45,351 INFO [main.py:798]
{rank 0/128} MD step = 109800 step time: 00:00:00.394335 Performance: 33.462 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 09:59:58,770 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 59.725 -30302 6546 -36848 -36848 0.00026668 0.0003143 0.00053336 1.6898e+05 2024-05-08 10:00:33,301 INFO [main.py:798]
{rank 0/128} MD step = 109900 step time: 00:00:00.389973 Performance: 33.464 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 10:00:45,422 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 59.821 -30368 6556.5 -36925 -36925 0.00012382 0.00020001 0.00036193 1.6918e+05 2024-05-08 10:01:22,009 INFO [main.py:798]
{rank 0/128} MD step = 110000 step time: 00:00:00.297792 Performance: 33.466 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 10:01:33,803 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 59.982 -30477 6574.1 -37051 -37051 0.00026668 0.00019049 0.00032383 1.6934e+05 2024-05-08 10:02:18,215 INFO [main.py:798]
{rank 0/128} MD step = 110100 step time: 00:00:00.303414 Performance: 33.463 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 10:02:29,124 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 59.765 -30400 6550.3 -36951 -36951 0.00020954 0.00026668 0.00030478 1.6949e+05 2024-05-08 10:03:13,710 INFO [main.py:798]
{rank 0/128} MD step = 110200 step time: 00:00:00.277745 Performance: 33.461 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:03:28,288 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 58.804 -30318 6445 -36763 -36763 0.00024763 0.00032383 0.00022858 1.6963e+05 2024-05-08 10:04:08,018 INFO [main.py:798]
{rank 0/128} MD step = 110300 step time: 00:00:00.288961 Performance: 33.459 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:04:27,152 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 60.355 -30204 6615 -36819 -36819 0.00025716 0.00025716 0.00049527 1.6979e+05 2024-05-08 10:05:05,320 INFO [main.py:798]
{rank 0/128} MD step = 110400 step time: 00:00:00.397357 Performance: 33.456 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:05:21,092 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 59.484 -30286 6519.5 -36806 -36806 0.00024763 0.00020954 0.00045717 1.6999e+05 2024-05-08 10:05:56,040 INFO [main.py:798]
{rank 0/128} MD step = 110500 step time: 00:00:00.440250 Performance: 33.457 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:06:08,770 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 60.56 -30121 6637.4 -36758 -36758 0.00026668 0.00011429 0.00047622 1.7015e+05 2024-05-08 10:06:43,596 INFO [main.py:798]
{rank 0/128} MD step = 110600 step time: 00:00:00.317963 Performance: 33.459 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:07:02,996 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 59.609 -30262 6533.2 -36795 -36795 0.00024763 0.00036193 0.00032383 1.7031e+05 2024-05-08 10:07:40,416 INFO [main.py:798]
{rank 0/128} MD step = 110700 step time: 00:00:00.436023 Performance: 33.456 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:07:51,623 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 60.122 -30170 6589.5 -36759 -36759 0.00019049 0.00026668 0.00048098 1.7048e+05 2024-05-08 10:08:27,801 INFO [main.py:798]
{rank 0/128} MD step = 110800 step time: 00:00:00.323873 Performance: 33.459 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:08:41,796 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 59.288 -30150 6498.1 -36648 -36648 0.00020954 0.00022858 0.0003524 1.7064e+05 2024-05-08 10:09:20,252 INFO [main.py:798]
{rank 0/128} MD step = 110900 step time: 00:00:00.318777 Performance: 33.458 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:09:39,602 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 59.065 -30361 6473.6 -36834 -36834 0.00034288 0.00028573 0.00024763 1.7079e+05 2024-05-08 10:10:17,364 INFO [main.py:798]
{rank 0/128} MD step = 111000 step time: 00:00:00.347119 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:10:31,509 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 60.665 -30194 6649 -36843 -36843 0.00015239 0.00036193 0.00041907 1.7097e+05 2024-05-08 10:11:10,445 INFO [main.py:798]
{rank 0/128} MD step = 111100 step time: 00:00:00.341541 Performance: 33.454 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:11:21,623 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 59.887 -30209 6563.7 -36773 -36773 0.00017144 0.00020001 0.00049527 1.7112e+05 2024-05-08 10:11:59,760 INFO [main.py:798]
{rank 0/128} MD step = 111200 step time: 00:00:00.306920 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:12:14,412 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 60.352 -30256 6614.6 -36870 -36870 0.00026668 0.00023811 0.00060956 1.7126e+05 2024-05-08 10:12:56,104 INFO [main.py:798]
{rank 0/128} MD step = 111300 step time: 00:00:00.290557 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:13:06,774 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 59.701 -30337 6543.3 -36881 -36881 0.00032383 0.00024287 0.00026668 1.7145e+05 2024-05-08 10:13:49,370 INFO [main.py:798]
{rank 0/128} MD step = 111400 step time: 00:00:00.288111 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:14:06,011 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 59.465 -30341 6517.4 -36859 -36859 0.00015715 0.00021906 0.0003143 1.716e+05 2024-05-08 10:14:45,933 INFO [main.py:798]
{rank 0/128} MD step = 111500 step time: 00:00:00.333489 Performance: 33.449 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 10:14:58,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 58.91 -30403 6456.7 -36860 -36860 0.00017144 0.0004286 0.00030478 1.7178e+05 2024-05-08 10:15:37,568 INFO [main.py:798]
{rank 0/128} MD step = 111600 step time: 00:00:00.334091 Performance: 33.449 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 10:15:49,567 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 60.241 -30337 6602.5 -36940 -36940 0.00020001 0.00024763 0.00030478 1.7192e+05 2024-05-08 10:16:28,612 INFO [main.py:798]
{rank 0/128} MD step = 111700 step time: 00:00:00.340759 Performance: 33.449 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 10:16:40,444 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 58.762 -30429 6440.4 -36870 -36870 0.00024287 0.00030478 0.00045717 1.7212e+05 2024-05-08 10:17:18,952 INFO [main.py:798]
{rank 0/128} MD step = 111800 step time: 00:00:00.333747 Performance: 33.450 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:17:30,007 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 59.743 -30361 6548 -36909 -36909 0.00028573 0.00028573 0.00027621 1.723e+05 2024-05-08 10:18:08,827 INFO [main.py:798]
{rank 0/128} MD step = 111900 step time: 00:00:00.357286 Performance: 33.451 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:18:20,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 59.822 -30391 6556.5 -36948 -36948 0.00036193 0.00024763 0.00028573 1.7243e+05 2024-05-08 10:18:58,831 INFO [main.py:798]
{rank 0/128} MD step = 112000 step time: 00:00:00.342507 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:19:10,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 60.434 -30312 6623.7 -36935 -36935 0.00022858 0.00023811 0.00034288 1.726e+05 2024-05-08 10:19:48,150 INFO [main.py:798]
{rank 0/128} MD step = 112100 step time: 00:00:00.382804 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:19:59,295 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 59.792 -30407 6553.3 -36960 -36960 0.00029525 0.00032383 0.00040002 1.7277e+05 2024-05-08 10:20:36,490 INFO [main.py:798]
{rank 0/128} MD step = 112200 step time: 00:00:00.393627 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:20:47,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 60.114 -30364 6588.6 -36953 -36953 0.00036193 0.00032383 0.00041907 1.7293e+05 2024-05-08 10:21:37,824 INFO [main.py:798]
{rank 0/128} MD step = 112300 step time: 00:00:00.353525 Performance: 33.450 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:21:49,696 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 59.554 -30335 6527.2 -36862 -36862 0.00034288 0.00030478 0.00047622 1.7309e+05 2024-05-08 10:22:29,571 INFO [main.py:798]
{rank 0/128} MD step = 112400 step time: 00:00:00.412372 Performance: 33.450 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:22:41,541 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 60.562 -30305 6637.7 -36943 -36943 0.00022858 0.00022858 0.00038097 1.7327e+05 2024-05-08 10:23:17,610 INFO [main.py:798]
{rank 0/128} MD step = 112500 step time: 00:00:00.347397 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:23:28,925 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 60.161 -30288 6593.7 -36882 -36882 0.00025716 0.00024763 0.00036193 1.7344e+05 2024-05-08 10:24:07,039 INFO [main.py:798]
{rank 0/128} MD step = 112600 step time: 00:00:00.326594 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:24:18,409 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 59.009 -30471 6467.5 -36938 -36938 0.00022858 0.00040002 0.00043812 1.7359e+05 2024-05-08 10:24:57,545 INFO [main.py:798]
{rank 0/128} MD step = 112700 step time: 00:00:00.375018 Performance: 33.454 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:25:14,683 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 59.6 -30436 6532.3 -36969 -36969 0.00036193 0.00029525 0.00043812 1.7377e+05 2024-05-08 10:25:53,938 INFO [main.py:798]
{rank 0/128} MD step = 112800 step time: 00:00:00.347249 Performance: 33.451 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:26:08,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 59.97 -30436 6572.8 -37008 -37008 0.00014763 0.00046669 0.00043812 1.7391e+05 2024-05-08 10:26:48,992 INFO [main.py:798]
{rank 0/128} MD step = 112900 step time: 00:00:00.357934 Performance: 33.449 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 10:26:55,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 60.741 -30277 6657.3 -36935 -36935 0.00026668 0.00020954 0.00034288 1.7407e+05 2024-05-08 10:27:36,928 INFO [main.py:798]
{rank 0/128} MD step = 113000 step time: 00:00:00.379558 Performance: 33.451 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:27:50,040 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 59.696 -30436 6542.8 -36978 -36978 0.00010477 0.00019049 0.00041907 1.7427e+05 2024-05-08 10:28:24,667 INFO [main.py:798]
{rank 0/128} MD step = 113100 step time: 00:00:00.383552 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:28:37,688 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 58.752 -30537 6439.2 -36976 -36976 0.00020001 0.00034288 0.00029525 1.7439e+05 2024-05-08 10:29:11,295 INFO [main.py:798]
{rank 0/128} MD step = 113200 step time: 00:00:00.333049 Performance: 33.456 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:29:29,071 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 60.103 -30190 6587.4 -36777 -36777 0.00025716 0.00026668 0.00026668 1.746e+05 2024-05-08 10:30:01,497 INFO [main.py:798]
{rank 0/128} MD step = 113300 step time: 00:00:00.379463 Performance: 33.457 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:30:14,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113300 22660 59.494 -30248 6520.6 -36768 -36768 0.00020954 0.00027621 0.00038097 1.7474e+05 2024-05-08 10:30:59,833 INFO [main.py:798]
{rank 0/128} MD step = 113400 step time: 00:00:01.254528 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:31:14,299 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 60.942 -30307 6679.3 -36987 -36987 0.00026668 0.00029525 0.00048574 1.7489e+05 2024-05-08 10:31:51,747 INFO [main.py:798]
{rank 0/128} MD step = 113500 step time: 00:00:00.336123 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:32:02,482 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 60.023 -30341 6578.5 -36920 -36920 0.00023811 0.00015239 0.00046669 1.7502e+05 2024-05-08 10:32:41,247 INFO [main.py:798]
{rank 0/128} MD step = 113600 step time: 00:00:00.327043 Performance: 33.454 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:32:55,274 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 59.573 -30347 6529.3 -36876 -36876 0.00032383 0.00030002 0.00030478 1.7521e+05 2024-05-08 10:33:36,171 INFO [main.py:798]
{rank 0/128} MD step = 113700 step time: 00:00:00.330466 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:33:50,152 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 60.183 -30318 6596.1 -36914 -36914 0.00015239 0.00038097 0.00033811 1.7538e+05 2024-05-08 10:34:29,182 INFO [main.py:798]
{rank 0/128} MD step = 113800 step time: 00:00:00.324722 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:34:41,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 59.61 -30439 6533.3 -36973 -36973 0.00030478 0.00030478 0.00040002 1.7551e+05 2024-05-08 10:35:18,547 INFO [main.py:798]
{rank 0/128} MD step = 113900 step time: 00:00:00.336761 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:35:30,096 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 59.668 -30332 6539.7 -36872 -36872 0.00022858 0.00028573 0.00041907 1.757e+05 2024-05-08 10:36:09,724 INFO [main.py:798]
{rank 0/128} MD step = 114000 step time: 00:00:00.391741 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:36:32,336 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 59.289 -30391 6498.2 -36889 -36889 0.00023811 0.00024763 0.00017144 1.7586e+05 2024-05-08 10:37:13,490 INFO [main.py:798]
{rank 0/128} MD step = 114100 step time: 00:00:00.298698 Performance: 33.446 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 10:37:26,382 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 60.437 -30302 6624 -36926 -36926 0.00019525 9.5243e-05 0.00035716 1.7605e+05 2024-05-08 10:38:07,404 INFO [main.py:798]
{rank 0/128} MD step = 114200 step time: 00:00:00.317413 Performance: 33.445 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:38:21,695 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 59.859 -30292 6560.6 -36853 -36853 0.00020954 0.00023811 0.00030478 1.7621e+05 2024-05-08 10:39:00,635 INFO [main.py:798]
{rank 0/128} MD step = 114300 step time: 00:00:00.280504 Performance: 33.444 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:39:17,328 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 58.402 -30460 6401 -36861 -36861 0.00019049 0.00036193 0.00020001 1.7637e+05 2024-05-08 10:40:04,866 INFO [main.py:798]
{rank 0/128} MD step = 114400 step time: 00:00:00.290331 Performance: 33.437 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:40:22,948 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 60.052 -30264 6581.8 -36846 -36846 0.00030002 0.00011429 0.00053336 1.7655e+05 2024-05-08 10:40:54,463 INFO [main.py:798]
{rank 0/128} MD step = 114500 step time: 00:00:00.326855 Performance: 33.438 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:41:02,252 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 59.795 -30306 6553.6 -36860 -36860 0.00019049 0.00027621 0.00045717 1.7672e+05 2024-05-08 10:42:17,447 INFO [main.py:798]
{rank 0/128} MD step = 114600 step time: 00:00:00.378661 Performance: 33.421 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 10:42:35,406 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 60.38 -30310 6617.7 -36928 -36928 0.00019049 9.5243e-05 0.00030478 1.7684e+05 2024-05-08 10:43:10,249 INFO [main.py:798]
{rank 0/128} MD step = 114700 step time: 00:00:00.363403 Performance: 33.420 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 10:43:20,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 58.663 -30335 6429.5 -36765 -36765 0.00020001 0.00027144 0.00028573 1.7706e+05 2024-05-08 10:43:52,740 INFO [main.py:798]
{rank 0/128} MD step = 114800 step time: 00:00:00.388875 Performance: 33.425 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 10:44:05,086 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 59.969 -30395 6572.6 -36968 -36968 0.00028573 0.00021906 0.00041907 1.772e+05 2024-05-08 10:44:41,722 INFO [main.py:798]
{rank 0/128} MD step = 114900 step time: 00:00:00.368754 Performance: 33.427 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 10:44:52,838 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 59.545 -30341 6526.2 -36867 -36867 0.00025716 0.00028573 0.00036193 1.7739e+05 2024-05-08 10:45:25,940 INFO [main.py:798]
{rank 0/128} MD step = 115000 step time: 00:00:00.421290 Performance: 33.431 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:45:36,698 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 58.794 -30331 6443.9 -36775 -36775 0.00015239 0.00024763 0.00022858 1.7756e+05 2024-05-08 10:46:11,820 INFO [main.py:798]
{rank 0/128} MD step = 115100 step time: 00:00:00.330877 Performance: 33.434 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:46:21,521 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 59.63 -30446 6535.5 -36982 -36982 0.00017144 0.00032383 0.00030478 1.7768e+05 2024-05-08 10:46:59,325 INFO [main.py:798]
{rank 0/128} MD step = 115200 step time: 00:00:00.337404 Performance: 33.437 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:47:10,367 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 59.779 -30386 6551.8 -36938 -36938 0.00011429 0.00020954 0.00038097 1.7784e+05 2024-05-08 10:48:05,771 INFO [main.py:798]
{rank 0/128} MD step = 115300 step time: 00:00:00.397708 Performance: 33.428 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:48:17,790 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 59.972 -30181 6573 -36754 -36754 0.00020001 0.00026668 0.0003905 1.7804e+05 2024-05-08 10:48:50,934 INFO [main.py:798]
{rank 0/128} MD step = 115400 step time: 00:00:00.405370 Performance: 33.432 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:49:01,726 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 59.622 -30185 6534.6 -36720 -36720 0.00018096 0.00015239 0.00045717 1.7825e+05 2024-05-08 10:49:36,164 INFO [main.py:798]
{rank 0/128} MD step = 115500 step time: 00:00:00.401325 Performance: 33.436 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:49:47,081 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 59.512 -30275 6522.6 -36798 -36798 -2.8573e-05 0.00016191 0.00044764 1.7839e+05 2024-05-08 10:50:20,887 INFO [main.py:798]
{rank 0/128} MD step = 115600 step time: 00:00:00.368321 Performance: 33.439 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:50:40,350 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 59.549 -30402 6526.6 -36929 -36929 0.00028573 0.00023811 0.00028573 1.7856e+05 2024-05-08 10:51:13,848 INFO [main.py:798]
{rank 0/128} MD step = 115700 step time: 00:00:00.308545 Performance: 33.439 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:51:25,380 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 59.275 -30250 6496.6 -36747 -36747 0.00027621 0.00021906 0.0003143 1.7872e+05 2024-05-08 10:52:01,251 INFO [main.py:798]
{rank 0/128} MD step = 115800 step time: 00:00:00.345572 Performance: 33.441 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:52:12,599 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 59.915 -30284 6566.8 -36851 -36851 0.00029049 0.00026668 0.0003905 1.7886e+05 2024-05-08 10:52:47,642 INFO [main.py:798]
{rank 0/128} MD step = 115900 step time: 00:00:00.337222 Performance: 33.444 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-08 10:52:59,279 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 60.683 -30168 6650.9 -36819 -36819 0.00018096 0.00026668 0.00046669 1.7902e+05 2024-05-08 10:53:32,930 INFO [main.py:798]
{rank 0/128} MD step = 116000 step time: 00:00:00.322423 Performance: 33.448 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 10:53:49,149 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 60.474 -30149 6628 -36777 -36777 0.00026668 0.00036193 0.0003143 1.7917e+05 2024-05-08 10:54:28,024 INFO [main.py:798]
{rank 0/128} MD step = 116100 step time: 00:00:00.331022 Performance: 33.446 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 10:54:37,774 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 59.754 -30359 6549.1 -36908 -36908 7.6195e-05 0.00015239 0.00035716 1.7934e+05 2024-05-08 10:55:13,583 INFO [main.py:798]
{rank 0/128} MD step = 116200 step time: 00:00:00.412915 Performance: 33.449 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-08 10:55:25,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116200 23240 60.536 -30110 6634.8 -36744 -36744 0.00026668 0.00030478 0.00051431 1.7952e+05 2024-05-08 10:55:59,816 INFO [main.py:798]
{rank 0/128} MD step = 116300 step time: 00:00:00.403038 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:56:10,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 59.393 -30379 6509.5 -36888 -36888 0.00021906 0.00019049 0.00051431 1.7967e+05 2024-05-08 10:56:46,044 INFO [main.py:798]
{rank 0/128} MD step = 116400 step time: 00:00:00.352128 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:56:56,479 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 59.844 -30401 6558.9 -36960 -36960 0.00029525 0.00022858 0.00040478 1.7984e+05 2024-05-08 10:57:32,833 INFO [main.py:798]
{rank 0/128} MD step = 116500 step time: 00:00:00.358085 Performance: 33.458 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:57:42,883 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 59.244 -30293 6493.2 -36786 -36786 7.6195e-05 0.00017144 0.00034288 1.8004e+05 2024-05-08 10:58:24,979 INFO [main.py:798]
{rank 0/128} MD step = 116600 step time: 00:00:00.394244 Performance: 33.458 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:58:37,503 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 59.209 -30383 6489.4 -36872 -36872 0.00022858 0.00026668 0.00030002 1.8015e+05 2024-05-08 10:59:11,497 INFO [main.py:798]
{rank 0/128} MD step = 116700 step time: 00:00:00.416808 Performance: 33.460 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-08 10:59:23,363 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 59.723 -30137 6545.7 -36683 -36683 0.00019049 0.00028573 0.00032383 1.8034e+05 2024-05-08 10:59:53,286 INFO [main.py:798]
{rank 0/128} MD step = 116800 step time: 00:00:00.314061 Performance: 33.466 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 11:00:04,132 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 59.901 -30295 6565.2 -36861 -36861 0.00027621 0.00034288 0.00041907 1.8049e+05 2024-05-08 11:00:40,428 INFO [main.py:798]
{rank 0/128} MD step = 116900 step time: 00:00:00.306697 Performance: 33.468 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 11:00:51,712 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 60.3 -30068 6609 -36677 -36677 0.00022858 0.00021906 0.00030478 1.8067e+05 2024-05-08 11:01:27,694 INFO [main.py:798]
{rank 0/128} MD step = 117000 step time: 00:00:00.423086 Performance: 33.471 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 11:01:41,798 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 59.957 -30079 6571.3 -36651 -36651 0.00022858 0.00034288 0.00028573 1.8081e+05 2024-05-08 11:02:15,703 INFO [main.py:798]
{rank 0/128} MD step = 117100 step time: 00:00:00.381738 Performance: 33.473 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 11:02:27,704 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 59.984 -30182 6574.4 -36756 -36756 0.00010001 0.00019049 0.00026668 1.8099e+05 2024-05-08 11:03:01,896 INFO [main.py:798]
{rank 0/128} MD step = 117200 step time: 00:00:00.403194 Performance: 33.476 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 11:03:13,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117200 23440 59.492 -30221 6520.4 -36741 -36741 0.00024763 0.0003524 0.00034288 1.8117e+05 2024-05-08 11:03:49,283 INFO [main.py:798]
{rank 0/128} MD step = 117300 step time: 00:00:00.436409 Performance: 33.478 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-08 11:04:00,726 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 59.028 -30337 6469.6 -36807 -36807 0.00020954 0.00020954 0.00037145 1.8127e+05 2024-05-08 11:04:34,972 INFO [main.py:798]
{rank 0/128} MD step = 117400 step time: 00:00:00.295528 Performance: 33.481 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-08 11:04:46,121 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 59.769 -30146 6550.7 -36697 -36697 0.00015239 0.00026668 0.00037145 1.8145e+05 2024-05-08 11:05:21,642 INFO [main.py:798]
{rank 0/128} MD step = 117500 step time: 00:00:00.329944 Performance: 33.484 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-08 11:05:42,792 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 60.375 -30158 6617.1 -36775 -36775 0.00030478 0.00017144 0.00049527 1.8161e+05 2024-05-08 11:06:19,036 INFO [main.py:798]
{rank 0/128} MD step = 117600 step time: 00:00:00.407010 Performance: 33.481 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-08 11:06:30,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 60.236 -30184 6601.9 -36786 -36786 0.00022858 0.00022858 0.00043812 1.8178e+05 2024-05-08 11:07:04,476 INFO [main.py:798]
{rank 0/128} MD step = 117700 step time: 00:00:00.357801 Performance: 33.484 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-08 11:07:17,902 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 60.674 -30058 6649.9 -36708 -36708 0.00028097 0.00036193 0.00041907 1.8195e+05 2024-05-08 11:07:49,821 INFO [main.py:798]
{rank 0/128} MD step = 117800 step time: 00:00:00.275949 Performance: 33.488 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-08 11:08:01,165 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 58.644 -30277 6427.4 -36704 -36704 0.00034288 7.6195e-05 0.00046669 1.8211e+05 2024-05-08 11:08:37,074 INFO [main.py:798]
{rank 0/128} MD step = 117900 step time: 00:00:00.312794 Performance: 33.490 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-08 11:08:47,527 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 59.663 -30174 6539.1 -36713 -36713 0.00026668 0.00018572 0.00032383 1.8227e+05 2024-05-08 11:09:24,125 INFO [main.py:798]
{rank 0/128} MD step = 118000 step time: 00:00:00.303278 Performance: 33.493 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-08 11:09:36,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 60.341 -30224 6613.5 -36837 -36837 0.00022858 0.00011905 0.00032383 1.8242e+05 2024-05-08 11:10:13,578 INFO [main.py:798]
{rank 0/128} MD step = 118100 step time: 00:00:00.333716 Performance: 33.494 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-08 11:10:23,579 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 59.997 -30170 6575.7 -36745 -36745 0.00036193 0.00026668 0.00040002 1.8261e+05 2024-05-08 11:11:00,503 INFO [main.py:798]
{rank 0/128} MD step = 118200 step time: 00:00:00.313766 Performance: 33.496 ns/day 0.716 hours/ns 1.938 steps/s 2024-05-08 11:11:12,542 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 58.881 -30349 6453.4 -36803 -36803 0.00028573 0.00026668 0.00037145 1.8277e+05 2024-05-08 11:11:49,274 INFO [main.py:798]
{rank 0/128} MD step = 118300 step time: 00:00:00.317454 Performance: 33.498 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-08 11:12:06,917 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 59.887 -30156 6563.7 -36720 -36720 0.00019049 0.00017144 0.00048574 1.8295e+05 2024-05-08 11:12:43,760 INFO [main.py:798]
{rank 0/128} MD step = 118400 step time: 00:00:00.430045 Performance: 33.496 ns/day 0.716 hours/ns 1.938 steps/s 2024-05-08 11:12:53,881 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 60.117 -30335 6588.9 -36924 -36924 0.00027621 0.00026668 0.00032383 1.8308e+05 2024-05-08 11:13:27,312 INFO [main.py:798]
{rank 0/128} MD step = 118500 step time: 00:00:00.386059 Performance: 33.501 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-08 11:13:38,373 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 59.842 -30286 6558.8 -36844 -36844 0.00037621 0.00016191 0.00034288 1.833e+05 2024-05-08 11:14:14,638 INFO [main.py:798]
{rank 0/128} MD step = 118600 step time: 00:00:00.408604 Performance: 33.503 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-08 11:14:24,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118600 23720 60.841 -30028 6668.3 -36696 -36696 0.00013334 0.00026668 0.00033811 1.8348e+05 2024-05-08 11:15:00,648 INFO [main.py:798]
{rank 0/128} MD step = 118700 step time: 00:00:00.432940 Performance: 33.506 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-08 11:15:14,354 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 59.51 -30271 6522.4 -36793 -36793 0.00032383 0.00026668 0.00049527 1.8364e+05 2024-05-08 11:15:48,334 INFO [main.py:798]
{rank 0/128} MD step = 118800 step time: 00:00:00.422932 Performance: 33.508 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-08 11:15:58,781 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 60.242 -30210 6602.6 -36813 -36813 0.00038097 0.00030478 0.00043812 1.8382e+05 2024-05-08 11:16:33,400 INFO [main.py:798]
{rank 0/128} MD step = 118900 step time: 00:00:00.313790 Performance: 33.512 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-08 11:16:44,049 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 59.584 -30354 6530.4 -36884 -36884 0.00030478 0.00015239 0.00040002 1.8395e+05 2024-05-08 11:17:21,322 INFO [main.py:798]
{rank 0/128} MD step = 119000 step time: 00:00:00.348655 Performance: 33.514 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-08 11:17:33,161 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 59.466 -30391 6517.5 -36909 -36909 0.00038097 0.00024763 0.00028573 1.8414e+05 2024-05-08 11:18:07,906 INFO [main.py:798]
{rank 0/128} MD step = 119100 step time: 00:00:00.374106 Performance: 33.517 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:18:18,448 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 60.177 -30358 6595.5 -36953 -36953 0.00020954 0.00011429 0.00029525 1.8432e+05 2024-05-08 11:18:52,107 INFO [main.py:798]
{rank 0/128} MD step = 119200 step time: 00:00:00.409814 Performance: 33.521 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:19:05,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 59.956 -30299 6571.3 -36870 -36870 0.00026668 0.00020954 0.00049527 1.845e+05 2024-05-08 11:19:38,951 INFO [main.py:798]
{rank 0/128} MD step = 119300 step time: 00:00:00.372610 Performance: 33.523 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:19:52,760 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 59.226 -30404 6491.3 -36895 -36895 0.00025716 0.00023811 0.00038097 1.8467e+05 2024-05-08 11:20:26,935 INFO [main.py:798]
{rank 0/128} MD step = 119400 step time: 00:00:00.356652 Performance: 33.525 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:20:38,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 59.123 -30408 6480 -36888 -36888 0.00013334 0.00011429 0.00026668 1.8484e+05 2024-05-08 11:21:15,426 INFO [main.py:798]
{rank 0/128} MD step = 119500 step time: 00:00:00.280780 Performance: 33.527 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:21:40,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 59.95 -30282 6570.6 -36853 -36853 0.00022858 0.00034288 0.00038097 1.85e+05 2024-05-08 11:22:10,901 INFO [main.py:798]
{rank 0/128} MD step = 119600 step time: 00:00:00.376941 Performance: 33.525 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:22:24,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119600 23920 60.46 -30294 6626.5 -36921 -36921 0.00044764 0.00036193 0.00025716 1.8514e+05 2024-05-08 11:22:57,526 INFO [main.py:798]
{rank 0/128} MD step = 119700 step time: 00:00:00.334501 Performance: 33.527 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:23:09,213 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 60.192 -30221 6597.1 -36818 -36818 0.00022858 0.00038097 0.00047622 1.8535e+05 2024-05-08 11:23:45,823 INFO [main.py:798]
{rank 0/128} MD step = 119800 step time: 00:00:00.380199 Performance: 33.529 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:24:06,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119800 23960 60.444 -30251 6624.7 -36876 -36876 0.00026668 0.00024763 0.00030478 1.855e+05 2024-05-08 11:24:38,467 INFO [main.py:798]
{rank 0/128} MD step = 119900 step time: 00:00:00.302440 Performance: 33.528 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:24:51,872 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 59.487 -30394 6519.8 -36914 -36914 0.00030478 5.7146e-05 0.00045717 1.8563e+05 2024-05-08 11:25:28,071 INFO [main.py:798]
{rank 0/128} MD step = 120000 step time: 00:00:00.308160 Performance: 33.529 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:25:41,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 60.362 -30218 6615.8 -36834 -36834 0.00024763 0.00023811 0.00038097 1.8581e+05 2024-05-08 11:26:19,479 INFO [main.py:798]
{rank 0/128} MD step = 120100 step time: 00:00:00.395891 Performance: 33.530 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:26:28,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120100 24020 59.589 -30206 6531 -36737 -36737 0.00028573 0.00022858 0.00030478 1.8595e+05 2024-05-08 11:27:04,402 INFO [main.py:798]
{rank 0/128} MD step = 120200 step time: 00:00:00.345494 Performance: 33.533 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-08 11:27:16,006 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 60.02 -30337 6578.3 -36915 -36915 0.00026668 0.00024763 0.00015239 1.8608e+05 2024-05-08 11:27:49,065 INFO [main.py:798]
{rank 0/128} MD step = 120300 step time: 00:00:00.277745 Performance: 33.537 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-08 11:28:22,366 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 60.169 -30166 6594.6 -36760 -36760 0.00016668 0.00026668 0.00043098 1.8629e+05 2024-05-08 11:28:54,122 INFO [main.py:798]
{rank 0/128} MD step = 120400 step time: 00:00:00.324870 Performance: 33.530 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:29:07,413 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 59.803 -30214 6554.4 -36769 -36769 0.00011429 0.00028573 0.00040002 1.8648e+05 2024-05-08 11:29:43,043 INFO [main.py:798]
{rank 0/128} MD step = 120500 step time: 00:00:00.351234 Performance: 33.531 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 11:29:54,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 60.549 -30215 6636.2 -36851 -36851 0.00015239 0.00019525 0.00027621 1.8664e+05 2024-05-08 11:30:25,770 INFO [main.py:798]
{rank 0/128} MD step = 120600 step time: 00:00:00.367007 Performance: 33.536 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-08 11:30:39,914 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 60.442 -30257 6624.5 -36882 -36882 0.00028573 0.00025716 0.00026668 1.8683e+05 2024-05-08 11:31:14,800 INFO [main.py:798]
{rank 0/128} MD step = 120700 step time: 00:00:00.334318 Performance: 33.537 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-08 11:31:25,664 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 60.002 -30230 6576.3 -36806 -36806 0.00023811 0.00022858 0.00041907 1.8699e+05 2024-05-08 11:31:55,772 INFO [main.py:798]
{rank 0/128} MD step = 120800 step time: 00:00:00.314668 Performance: 33.543 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-08 11:32:06,633 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 60.12 -30289 6589.2 -36879 -36879 0.00021906 0.00038097 0.00041907 1.8716e+05 2024-05-08 11:32:45,271 INFO [main.py:798]
{rank 0/128} MD step = 120900 step time: 00:00:00.333101 Performance: 33.544 ns/day 0.715 hours/ns 1.941 steps/s 2024-05-08 11:32:56,456 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 60.236 -30002 6601.9 -36604 -36604 0.00015239 0.00030478 0.00030478 1.8732e+05 2024-05-08 11:33:29,218 INFO [main.py:798]
{rank 0/128} MD step = 121000 step time: 00:00:00.353736 Performance: 33.548 ns/day 0.715 hours/ns 1.941 steps/s 2024-05-08 11:33:42,504 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 60.22 -30418 6600.1 -37018 -37018 0.00030478 0.00019049 0.00027621 1.8743e+05 2024-05-08 11:34:16,076 INFO [main.py:798]
{rank 0/128} MD step = 121100 step time: 00:00:00.332335 Performance: 33.550 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:34:27,042 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 60.119 -30225 6589.1 -36814 -36814 0.00022858 0.00040002 0.00028573 1.8763e+05 2024-05-08 11:35:01,741 INFO [main.py:798]
{rank 0/128} MD step = 121200 step time: 00:00:00.355334 Performance: 33.554 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:35:12,866 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 59.579 -30273 6529.9 -36802 -36802 0.00022858 0.00022858 0.00030478 1.8779e+05 2024-05-08 11:35:50,275 INFO [main.py:798]
{rank 0/128} MD step = 121300 step time: 00:00:00.394903 Performance: 33.555 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:36:02,106 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 59.11 -30351 6478.5 -36830 -36830 0.00011429 0.00022858 0.00024763 1.8794e+05 2024-05-08 11:36:35,035 INFO [main.py:798]
{rank 0/128} MD step = 121400 step time: 00:00:00.399783 Performance: 33.559 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:36:46,029 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 59.279 -30383 6497.1 -36880 -36880 0.00011429 0.00021906 0.00045717 1.8812e+05 2024-05-08 11:37:19,064 INFO [main.py:798]
{rank 0/128} MD step = 121500 step time: 00:00:00.275086 Performance: 33.563 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:37:47,629 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 59.91 -30259 6566.2 -36825 -36825 0.00029049 0.00023811 0.00046193 1.883e+05 2024-05-08 11:38:23,214 INFO [main.py:798]
{rank 0/128} MD step = 121600 step time: 00:00:00.302163 Performance: 33.556 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:38:36,659 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 59.982 -30204 6574.1 -36778 -36778 0.00015239 0.00019049 0.00029525 1.8848e+05 2024-05-08 11:39:07,930 INFO [main.py:798]
{rank 0/128} MD step = 121700 step time: 00:00:00.299605 Performance: 33.560 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:39:20,449 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 59.89 -30113 6564.1 -36677 -36677 0.00030478 0.00017144 0.00040955 1.8866e+05 2024-05-08 11:39:56,438 INFO [main.py:798]
{rank 0/128} MD step = 121800 step time: 00:00:00.368555 Performance: 33.561 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:40:07,071 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 60.241 -30120 6602.5 -36723 -36723 0.00027621 0.00015715 0.00046669 1.8885e+05 2024-05-08 11:40:40,915 INFO [main.py:798]
{rank 0/128} MD step = 121900 step time: 00:00:00.348226 Performance: 33.565 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-08 11:40:52,636 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 59.886 -30140 6563.6 -36703 -36703 0.00026668 0.00024763 0.00030478 1.8903e+05 2024-05-08 11:41:28,986 INFO [main.py:798]
{rank 0/128} MD step = 122000 step time: 00:00:00.388422 Performance: 33.567 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-08 11:41:39,251 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 59.754 -30109 6549.1 -36658 -36658 9.5243e-05 0.00026668 0.00051431 1.892e+05 2024-05-08 11:42:14,772 INFO [main.py:798]
{rank 0/128} MD step = 122100 step time: 00:00:00.315361 Performance: 33.570 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-08 11:42:29,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122100 24420 60.356 -30014 6615.1 -36629 -36629 0.00026668 0.00032383 0.00024763 1.8938e+05 2024-05-08 11:43:05,417 INFO [main.py:798]
{rank 0/128} MD step = 122200 step time: 00:00:00.358459 Performance: 33.570 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-08 11:43:16,934 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 60.101 -30239 6587.1 -36826 -36826 0.00022858 0.00034288 0.00041907 1.8954e+05 2024-05-08 11:43:52,167 INFO [main.py:798]
{rank 0/128} MD step = 122300 step time: 00:00:00.368506 Performance: 33.573 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-08 11:44:02,793 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 60.914 -30068 6676.2 -36745 -36745 0.00026668 0.00028573 0.00043812 1.8973e+05 2024-05-08 11:44:38,363 INFO [main.py:798]
{rank 0/128} MD step = 122400 step time: 00:00:00.416634 Performance: 33.576 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-08 11:44:50,731 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 60.114 -30117 6588.5 -36706 -36706 0.00016191 0.00017144 0.00055241 1.8991e+05 2024-05-08 11:45:20,315 INFO [main.py:798]
{rank 0/128} MD step = 122500 step time: 00:00:00.353868 Performance: 33.581 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-08 11:45:31,574 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 60.46 -30156 6626.5 -36782 -36782 0.00024763 0.00020001 0.00034288 1.9004e+05 2024-05-08 11:46:06,506 INFO [main.py:798]
{rank 0/128} MD step = 122600 step time: 00:00:00.324656 Performance: 33.583 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-08 11:46:19,053 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 59.876 -30235 6562.4 -36797 -36797 0.00027621 0.00020954 0.00050479 1.9023e+05 2024-05-08 11:46:55,974 INFO [main.py:798]
{rank 0/128} MD step = 122700 step time: 00:00:00.427723 Performance: 33.585 ns/day 0.715 hours/ns 1.944 steps/s 2024-05-08 11:47:08,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 59.644 -30137 6537 -36674 -36674 0.0003405 0.00028573 0.00034288 1.9044e+05 2024-05-08 11:47:48,559 INFO [main.py:798]
{rank 0/128} MD step = 122800 step time: 00:00:00.368300 Performance: 33.584 ns/day 0.715 hours/ns 1.944 steps/s 2024-05-08 11:48:01,584 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 59.261 -30288 6495.1 -36783 -36783 0.00030478 0.00022858 0.00017144 1.906e+05 2024-05-08 11:48:35,040 INFO [main.py:798]
{rank 0/128} MD step = 122900 step time: 00:00:00.370904 Performance: 33.587 ns/day 0.715 hours/ns 1.944 steps/s 2024-05-08 11:48:46,305 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 59.919 -30222 6567.2 -36790 -36790 0.00022858 0.00013334 0.00045717 1.9077e+05 2024-05-08 11:49:21,851 INFO [main.py:798]
{rank 0/128} MD step = 123000 step time: 00:00:00.349348 Performance: 33.589 ns/day 0.715 hours/ns 1.944 steps/s 2024-05-08 11:49:37,912 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 59.973 -30112 6573.1 -36685 -36685 9.5243e-05 0.00034288 0.00045717 1.9098e+05 2024-05-08 11:50:13,530 INFO [main.py:798]
{rank 0/128} MD step = 123100 step time: 00:00:00.432575 Performance: 33.589 ns/day 0.715 hours/ns 1.944 steps/s 2024-05-08 11:50:24,287 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 59.875 -30166 6562.4 -36728 -36728 0.00017144 0.00017144 0.00047622 1.9114e+05 2024-05-08 11:50:52,774 INFO [main.py:798]
{rank 0/128} MD step = 123200 step time: 00:00:00.310204 Performance: 33.595 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-08 11:51:06,356 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 59.582 -30278 6530.3 -36809 -36809 0.00017144 0.00027621 0.00032383 1.9129e+05 2024-05-08 11:51:40,202 INFO [main.py:798]
{rank 0/128} MD step = 123300 step time: 00:00:00.279116 Performance: 33.597 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-08 11:51:57,273 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 60.166 -30099 6594.3 -36693 -36693 0.00015239 0.00011429 0.00030478 1.9146e+05 2024-05-08 11:52:34,510 INFO [main.py:798]
{rank 0/128} MD step = 123400 step time: 00:00:00.370519 Performance: 33.596 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-08 11:52:49,187 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 60.262 -30168 6604.8 -36773 -36773 0.00015239 0.00023573 0.00037145 1.9161e+05 2024-05-08 11:53:17,283 INFO [main.py:798]
{rank 0/128} MD step = 123500 step time: 00:00:00.357399 Performance: 33.601 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-08 11:53:28,502 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 60.502 -30164 6631.1 -36795 -36795 0.00030478 0.00025716 0.00028573 1.9178e+05 2024-05-08 11:54:02,295 INFO [main.py:798]
{rank 0/128} MD step = 123600 step time: 00:00:00.303012 Performance: 33.604 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-08 11:54:18,085 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 58.836 -30408 6448.5 -36857 -36857 0.00019049 0.00027621 0.00026668 1.9193e+05 2024-05-08 11:54:53,395 INFO [main.py:798]
{rank 0/128} MD step = 123700 step time: 00:00:00.318845 Performance: 33.604 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-08 11:55:09,290 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 59.186 -30325 6486.9 -36812 -36812 0.00017144 0.00027621 0.00040002 1.9211e+05 2024-05-08 11:55:44,335 INFO [main.py:798]
{rank 0/128} MD step = 123800 step time: 00:00:00.348325 Performance: 33.604 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-08 11:55:52,914 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 60.364 -30152 6615.9 -36768 -36768 0.00022382 0.0003524 0.0003524 1.9228e+05 2024-05-08 11:56:30,240 INFO [main.py:798]
{rank 0/128} MD step = 123900 step time: 00:00:00.401113 Performance: 33.607 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-08 11:56:44,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 59.148 -30267 6482.7 -36749 -36749 5.7146e-05 0.00022858 0.00040002 1.9243e+05 2024-05-08 11:57:16,998 INFO [main.py:798]
{rank 0/128} MD step = 124000 step time: 00:00:00.387890 Performance: 33.610 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-08 11:57:27,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 59.78 -30072 6552 -36624 -36624 0.00015239 0.00024763 0.00038097 1.9262e+05 2024-05-08 11:58:05,557 INFO [main.py:798]
{rank 0/128} MD step = 124100 step time: 00:00:00.337621 Performance: 33.611 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-08 11:58:16,817 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 60.425 -30120 6622.6 -36743 -36743 0.00022858 0.00024763 0.0003143 1.928e+05 2024-05-08 11:58:51,847 INFO [main.py:798]
{rank 0/128} MD step = 124200 step time: 00:00:00.334494 Performance: 33.614 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-08 11:59:03,410 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 60.162 -30308 6593.9 -36902 -36902 0.00026668 0.00030478 0.00044764 1.9297e+05 2024-05-08 11:59:34,891 INFO [main.py:798]
{rank 0/128} MD step = 124300 step time: 00:00:00.298274 Performance: 33.618 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-08 11:59:49,758 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 59.359 -30335 6505.8 -36841 -36841 0.00025716 0.00025716 0.00044764 1.9312e+05 2024-05-08 12:00:20,766 INFO [main.py:798]
{rank 0/128} MD step = 124400 step time: 00:00:00.338037 Performance: 33.621 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-08 12:00:32,865 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 59.618 -30373 6534.2 -36907 -36907 0.00025716 0.00020954 0.00023811 1.9332e+05 2024-05-08 12:01:04,151 INFO [main.py:798]
{rank 0/128} MD step = 124500 step time: 00:00:00.312464 Performance: 33.625 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-08 12:01:16,365 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 60.108 -30277 6587.9 -36864 -36864 0.00017144 0.00030478 0.00045717 1.935e+05 2024-05-08 12:01:50,055 INFO [main.py:798]
{rank 0/128} MD step = 124600 step time: 00:00:00.389150 Performance: 33.628 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-08 12:02:03,001 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 59.71 -30201 6544.2 -36746 -36746 0.00022858 0.00019049 0.00034288 1.9368e+05 2024-05-08 12:02:38,329 INFO [main.py:798]
{rank 0/128} MD step = 124700 step time: 00:00:00.388282 Performance: 33.630 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-08 12:02:51,541 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 58.716 -30302 6435.3 -36738 -36738 0.00026668 0.00022858 0.00040478 1.9389e+05 2024-05-08 12:03:26,098 INFO [main.py:798]
{rank 0/128} MD step = 124800 step time: 00:00:00.390005 Performance: 33.632 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-08 12:03:37,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 59.699 -30141 6543.1 -36684 -36684 0.00019049 0.00024763 0.00019049 1.9406e+05 2024-05-08 12:04:08,615 INFO [main.py:798]
{rank 0/128} MD step = 124900 step time: 00:00:00.315247 Performance: 33.636 ns/day 0.714 hours/ns 1.947 steps/s 2024-05-08 12:04:24,330 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 59.717 -30187 6545.1 -36732 -36732 0.00024763 0.00019525 0.00041907 1.942e+05 2024-05-08 12:05:02,064 INFO [main.py:798]
{rank 0/128} MD step = 125000 step time: 00:00:00.308434 Performance: 33.635 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-08 12:05:15,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 59.991 -30227 6575.1 -36802 -36802 -0.00015239 0.00034288 0.00024763 1.9437e+05 2024-05-08 12:05:50,183 INFO [main.py:798]
{rank 0/128} MD step = 125100 step time: 00:00:00.321684 Performance: 33.637 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:06:01,739 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 58.817 -30326 6446.4 -36772 -36772 0.00013334 0.00011429 0.00045717 1.9454e+05 2024-05-08 12:06:34,172 INFO [main.py:798]
{rank 0/128} MD step = 125200 step time: 00:00:00.390643 Performance: 33.641 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:06:54,111 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 60.215 -30163 6599.7 -36762 -36762 0.00017144 0.00011429 0.00043812 1.9472e+05 2024-05-08 12:07:29,034 INFO [main.py:798]
{rank 0/128} MD step = 125300 step time: 00:00:00.361040 Performance: 33.639 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:07:44,575 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 59.013 -30371 6467.9 -36839 -36839 0.00019525 0.00022858 0.00019049 1.9488e+05 2024-05-08 12:08:20,344 INFO [main.py:798]
{rank 0/128} MD step = 125400 step time: 00:00:00.353873 Performance: 33.639 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:08:37,053 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 59.617 -30201 6534.1 -36735 -36735 0.00022858 0.00019049 0.00041907 1.9505e+05 2024-05-08 12:09:12,374 INFO [main.py:798]
{rank 0/128} MD step = 125500 step time: 00:00:00.377800 Performance: 33.639 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:09:23,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 59.369 -30303 6506.9 -36810 -36810 0.00012382 0.00019049 0.0003143 1.952e+05 2024-05-08 12:09:56,986 INFO [main.py:798]
{rank 0/128} MD step = 125600 step time: 00:00:00.345801 Performance: 33.642 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:10:08,394 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 59.449 -30466 6515.7 -36981 -36981 0.00030478 0.00017144 0.00028573 1.9537e+05 2024-05-08 12:10:44,366 INFO [main.py:798]
{rank 0/128} MD step = 125700 step time: 00:00:00.379815 Performance: 33.644 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:10:56,038 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 61.142 -30216 6701.2 -36917 -36917 0.00010477 0.00022858 0.00040478 1.9553e+05 2024-05-08 12:11:31,507 INFO [main.py:798]
{rank 0/128} MD step = 125800 step time: 00:00:00.359014 Performance: 33.647 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:11:44,924 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 60.347 -30174 6614.1 -36788 -36788 0.00013334 0.00026668 0.00026668 1.9571e+05 2024-05-08 12:12:17,699 INFO [main.py:798]
{rank 0/128} MD step = 125900 step time: 00:00:00.373976 Performance: 33.649 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:12:29,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 60.218 -30246 6599.9 -36846 -36846 0.00013334 0.00019049 0.00052384 1.9587e+05 2024-05-08 12:13:05,115 INFO [main.py:798]
{rank 0/128} MD step = 126000 step time: 00:00:00.296820 Performance: 33.651 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:13:20,117 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 60.413 -30230 6621.3 -36852 -36852 0.00024763 0.00017144 0.00049527 1.9603e+05 2024-05-08 12:13:55,574 INFO [main.py:798]
{rank 0/128} MD step = 126100 step time: 00:00:00.314700 Performance: 33.652 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:14:10,973 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 59.667 -30084 6539.6 -36624 -36624 0.0001381 0.00030478 0.00041907 1.9625e+05 2024-05-08 12:14:47,357 INFO [main.py:798]
{rank 0/128} MD step = 126200 step time: 00:00:00.341692 Performance: 33.652 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-08 12:14:58,120 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 58.624 -30320 6425.2 -36746 -36746 3.8097e-05 0.00022858 0.00045717 1.9638e+05 2024-05-08 12:15:34,458 INFO [main.py:798]
{rank 0/128} MD step = 126300 step time: 00:00:00.321763 Performance: 33.654 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:15:45,607 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 59.167 -30308 6484.7 -36793 -36793 0.00022858 0.00030478 0.00036193 1.9653e+05 2024-05-08 12:16:21,087 INFO [main.py:798]
{rank 0/128} MD step = 126400 step time: 00:00:00.325839 Performance: 33.656 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:16:33,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126400 25280 60.247 -30073 6603.2 -36676 -36676 0.00017144 0.00041907 0.00020001 1.9668e+05 2024-05-08 12:17:07,664 INFO [main.py:798]
{rank 0/128} MD step = 126500 step time: 00:00:00.378320 Performance: 33.659 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:17:20,088 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 60.231 -30078 6601.3 -36679 -36679 0.00013334 0.00026668 0.00026668 1.9685e+05 2024-05-08 12:17:51,401 INFO [main.py:798]
{rank 0/128} MD step = 126600 step time: 00:00:00.323388 Performance: 33.663 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:18:10,233 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 59.566 -30297 6528.5 -36825 -36825 -3.8097e-05 0.00030478 0.00051431 1.9701e+05 2024-05-08 12:18:46,527 INFO [main.py:798]
{rank 0/128} MD step = 126700 step time: 00:00:00.355342 Performance: 33.661 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:19:02,342 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 60.081 -30200 6584.9 -36785 -36785 0.00024763 0.00020954 0.00041907 1.9718e+05 2024-05-08 12:19:37,867 INFO [main.py:798]
{rank 0/128} MD step = 126800 step time: 00:00:00.385349 Performance: 33.661 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:19:45,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126800 25360 59.49 -30339 6520.1 -36859 -36859 0.00017144 0.00027621 0.00045717 1.9731e+05 2024-05-08 12:20:23,777 INFO [main.py:798]
{rank 0/128} MD step = 126900 step time: 00:00:00.368998 Performance: 33.663 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:20:34,978 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 60.107 -30320 6587.8 -36907 -36907 0.00034288 0.00019049 0.00030478 1.9747e+05 2024-05-08 12:21:12,831 INFO [main.py:798]
{rank 0/128} MD step = 127000 step time: 00:00:00.332635 Performance: 33.665 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:21:29,160 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 60.629 -30134 6645 -36779 -36779 0.00020954 0.00022858 0.00026668 1.9767e+05 2024-05-08 12:22:07,188 INFO [main.py:798]
{rank 0/128} MD step = 127100 step time: 00:00:00.337761 Performance: 33.663 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:22:22,540 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 60.582 -30159 6639.9 -36798 -36798 0.00027621 5.7146e-05 0.00033335 1.9783e+05 2024-05-08 12:22:59,935 INFO [main.py:798]
{rank 0/128} MD step = 127200 step time: 00:00:00.289460 Performance: 33.662 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:23:11,301 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 60.119 -30206 6589.1 -36795 -36795 0.00021906 0.00044764 0.00049527 1.9801e+05 2024-05-08 12:23:48,760 INFO [main.py:798]
{rank 0/128} MD step = 127300 step time: 00:00:00.320924 Performance: 33.664 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:24:02,241 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 61.309 -30162 6719.5 -36882 -36882 0.00026668 0.00026668 0.00038097 1.9818e+05 2024-05-08 12:24:39,826 INFO [main.py:798]
{rank 0/128} MD step = 127400 step time: 00:00:00.370329 Performance: 33.664 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:24:53,380 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 60.233 -30351 6601.7 -36952 -36952 0.00015239 0.00013334 0.00032383 1.9834e+05 2024-05-08 12:25:37,467 INFO [main.py:798]
{rank 0/128} MD step = 127500 step time: 00:00:00.345671 Performance: 33.661 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:25:48,285 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 60.078 -30219 6584.6 -36803 -36803 0.00011429 0.00030478 0.00049527 1.9853e+05 2024-05-08 12:26:23,113 INFO [main.py:798]
{rank 0/128} MD step = 127600 step time: 00:00:00.377885 Performance: 33.663 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:26:35,087 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 59.25 -30410 6493.9 -36904 -36904 0.00022858 0.00030478 0.00026668 1.9864e+05 2024-05-08 12:27:10,580 INFO [main.py:798]
{rank 0/128} MD step = 127700 step time: 00:00:00.324010 Performance: 33.665 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:27:28,723 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 59.198 -30242 6488.2 -36731 -36731 0.00024287 0.00024763 0.00022858 1.9884e+05 2024-05-08 12:28:08,042 INFO [main.py:798]
{rank 0/128} MD step = 127800 step time: 00:00:00.298769 Performance: 33.662 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:28:20,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 59.399 -30272 6510.2 -36782 -36782 0.00013334 0.00012382 0.00040002 1.9901e+05 2024-05-08 12:28:54,820 INFO [main.py:798]
{rank 0/128} MD step = 127900 step time: 00:00:00.285305 Performance: 33.665 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:29:07,175 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 59.58 -30308 6530.1 -36838 -36838 0.00025716 0.00017144 0.00034288 1.9915e+05 2024-05-08 12:29:43,683 INFO [main.py:798]
{rank 0/128} MD step = 128000 step time: 00:00:00.312686 Performance: 33.666 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:29:55,136 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 60.925 -30185 6677.5 -36863 -36863 0.00024763 0.00015239 0.00029525 1.9935e+05 2024-05-08 12:30:33,209 INFO [main.py:798]
{rank 0/128} MD step = 128100 step time: 00:00:00.314045 Performance: 33.667 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:30:50,025 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 58.92 -30361 6457.7 -36819 -36819 0.00014287 0.00025716 0.00040002 1.995e+05 2024-05-08 12:31:26,584 INFO [main.py:798]
{rank 0/128} MD step = 128200 step time: 00:00:00.324252 Performance: 33.666 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:31:37,980 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 60.578 -30228 6639.5 -36867 -36867 0.00022858 -6.667e-05 0.00032383 1.9965e+05 2024-05-08 12:32:12,519 INFO [main.py:798]
{rank 0/128} MD step = 128300 step time: 00:00:00.328134 Performance: 33.669 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:32:23,740 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 60.268 -30321 6605.4 -36927 -36927 0.00022382 0.00022858 0.00034288 1.9975e+05 2024-05-08 12:32:59,821 INFO [main.py:798]
{rank 0/128} MD step = 128400 step time: 00:00:00.323744 Performance: 33.671 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-08 12:33:17,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 60.249 -30444 6603.4 -37047 -37047 0.00013334 0.00023811 0.00045717 1.9992e+05 2024-05-08 12:33:53,134 INFO [main.py:798]
{rank 0/128} MD step = 128500 step time: 00:00:00.284915 Performance: 33.670 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-08 12:34:05,815 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 59.29 -30458 6498.3 -36957 -36957 0.00024763 0.00030478 0.0003524 2.0012e+05 2024-05-08 12:34:37,428 INFO [main.py:798]
{rank 0/128} MD step = 128600 step time: 00:00:00.310292 Performance: 33.673 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-08 12:34:51,511 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 59.017 -30489 6468.3 -36958 -36958 0.00022858 0.00022858 0.00026668 2.0029e+05 2024-05-08 12:35:25,592 INFO [main.py:798]
{rank 0/128} MD step = 128700 step time: 00:00:00.359152 Performance: 33.675 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-08 12:35:43,435 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 59.539 -30360 6525.5 -36886 -36886 0.00030478 0.00018572 0.00033335 2.0047e+05 2024-05-08 12:36:18,872 INFO [main.py:798]
{rank 0/128} MD step = 128800 step time: 00:00:00.365282 Performance: 33.674 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-08 12:36:31,724 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 59.091 -30447 6476.4 -36923 -36923 0.00019049 0.00022858 0.00053336 2.0065e+05 2024-05-08 12:37:06,762 INFO [main.py:798]
{rank 0/128} MD step = 128900 step time: 00:00:00.392760 Performance: 33.676 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-08 12:37:24,380 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 59.822 -30135 6556.6 -36691 -36691 0.00024763 0.00023335 0.00036669 2.0083e+05 2024-05-08 12:37:58,839 INFO [main.py:798]
{rank 0/128} MD step = 129000 step time: 00:00:00.370674 Performance: 33.675 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-08 12:38:10,539 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 60.442 -30436 6624.5 -37060 -37060 0.00020954 0.00028573 0.00022858 2.0093e+05 2024-05-08 12:38:43,100 INFO [main.py:798]
{rank 0/128} MD step = 129100 step time: 00:00:00.380077 Performance: 33.679 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-08 12:38:54,230 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 60.683 -30353 6651 -37004 -37004 0.00017144 0.00036907 0.00038097 2.0112e+05 2024-05-08 12:39:27,028 INFO [main.py:798]
{rank 0/128} MD step = 129200 step time: 00:00:00.371850 Performance: 33.682 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-08 12:39:38,067 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 59.955 -30303 6571.2 -36874 -36874 0.00027621 0.00016668 0.00022858 2.0131e+05 2024-05-08 12:40:10,828 INFO [main.py:798]
{rank 0/128} MD step = 129300 step time: 00:00:00.349164 Performance: 33.686 ns/day 0.712 hours/ns 1.949 steps/s 2024-05-08 12:40:21,387 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 59.194 -30448 6487.8 -36935 -36935 2.8573e-05 0.00022858 0.00036193 2.0149e+05 2024-05-08 12:40:53,550 INFO [main.py:798]
{rank 0/128} MD step = 129400 step time: 00:00:00.372451 Performance: 33.691 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-08 12:41:08,197 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 60.218 -30299 6599.9 -36899 -36899 0.00022858 0.00033335 0.00034764 2.0165e+05 2024-05-08 12:41:42,065 INFO [main.py:798]
{rank 0/128} MD step = 129500 step time: 00:00:00.309408 Performance: 33.692 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-08 12:41:54,752 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 60.198 -30154 6597.8 -36752 -36752 0.00018096 9.5243e-05 0.00030478 2.0184e+05 2024-05-08 12:42:30,497 INFO [main.py:798]
{rank 0/128} MD step = 129600 step time: 00:00:00.306075 Performance: 33.693 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-08 12:42:41,901 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 60.003 -30279 6576.4 -36856 -36856 0.00012382 0.00022858 0.00034288 2.0199e+05 2024-05-08 12:43:18,613 INFO [main.py:798]
{rank 0/128} MD step = 129700 step time: 00:00:00.325614 Performance: 33.695 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-08 12:43:29,632 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 59.216 -30479 6490.1 -36969 -36969 0.00020001 0.00017144 0.00028573 2.0213e+05 2024-05-08 12:44:06,212 INFO [main.py:798]
{rank 0/128} MD step = 129800 step time: 00:00:00.298949 Performance: 33.697 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-08 12:44:18,907 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 59.909 -30380 6566.1 -36946 -36946 0.00012382 0.00022858 0.00049527 2.0233e+05 2024-05-08 12:44:55,145 INFO [main.py:798]
{rank 0/128} MD step = 129900 step time: 00:00:00.321722 Performance: 33.698 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-08 12:45:05,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 59.593 -30299 6531.5 -36831 -36831 0.00022858 0.00024763 0.00015715 2.0252e+05 2024-05-08 12:45:43,432 INFO [main.py:798]
{rank 0/128} MD step = 130000 step time: 00:00:00.392811 Performance: 33.700 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-08 12:45:55,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 59.929 -30495 6568.3 -37063 -37063 0.00026668 0.00022858 0.00030478 2.0265e+05 2024-05-08 12:46:26,862 INFO [main.py:798]
{rank 0/128} MD step = 130100 step time: 00:00:00.294804 Performance: 33.704 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-08 12:46:41,715 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 60.436 -30220 6623.9 -36843 -36843 0.00022858 0.00024763 0.00020954 2.0283e+05 2024-05-08 12:47:12,473 INFO [main.py:798]
{rank 0/128} MD step = 130200 step time: 00:00:00.309928 Performance: 33.706 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:47:24,603 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 60.106 -30259 6587.7 -36847 -36847 0.00019049 0.00019525 0.00032859 2.0299e+05 2024-05-08 12:47:58,306 INFO [main.py:798]
{rank 0/128} MD step = 130300 step time: 00:00:00.314708 Performance: 33.709 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:48:10,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130300 26060 59.119 -30390 6479.5 -36870 -36870 0.00026668 0 0.00047622 2.0313e+05 2024-05-08 12:48:44,962 INFO [main.py:798]
{rank 0/128} MD step = 130400 step time: 00:00:00.297603 Performance: 33.712 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:48:56,463 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 60.493 -30232 6630.1 -36862 -36862 0.00022858 0.00018572 0.00043812 2.0327e+05 2024-05-08 12:49:29,398 INFO [main.py:798]
{rank 0/128} MD step = 130500 step time: 00:00:00.311590 Performance: 33.715 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:49:40,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 59.646 -30458 6537.3 -36995 -36995 0.00019049 0.00021906 0.00040002 2.034e+05 2024-05-08 12:50:16,755 INFO [main.py:798]
{rank 0/128} MD step = 130600 step time: 00:00:00.294091 Performance: 33.717 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:50:37,646 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 60.229 -30291 6601.2 -36892 -36892 0.00022858 0.00011429 0.00040002 2.0361e+05 2024-05-08 12:51:12,718 INFO [main.py:798]
{rank 0/128} MD step = 130700 step time: 00:00:00.326928 Performance: 33.715 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:51:23,089 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 59.943 -30210 6569.8 -36780 -36780 0.00019049 0.00025716 0.00022858 2.0379e+05 2024-05-08 12:51:59,689 INFO [main.py:798]
{rank 0/128} MD step = 130800 step time: 00:00:00.365010 Performance: 33.717 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:52:10,699 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 59.863 -30273 6561.1 -36834 -36834 -2.3811e-05 0.00034288 0.00023811 2.0393e+05 2024-05-08 12:52:44,339 INFO [main.py:798]
{rank 0/128} MD step = 130900 step time: 00:00:00.331802 Performance: 33.720 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:53:01,953 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 59.035 -30344 6470.3 -36814 -36814 0.00014287 0.00022858 0.00038097 2.0415e+05 2024-05-08 12:53:34,071 INFO [main.py:798]
{rank 0/128} MD step = 131000 step time: 00:00:00.339060 Performance: 33.721 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-08 12:53:45,458 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 59.578 -30325 6529.9 -36854 -36854 7.6195e-05 0 0.00015239 2.043e+05 2024-05-08 12:54:22,541 INFO [main.py:798]
{rank 0/128} MD step = 131100 step time: 00:00:00.416544 Performance: 33.722 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-08 12:54:32,048 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 59.789 -30185 6552.9 -36738 -36738 0.00026668 0.00022858 0.00036193 2.0447e+05 2024-05-08 12:55:05,467 INFO [main.py:798]
{rank 0/128} MD step = 131200 step time: 00:00:00.333175 Performance: 33.726 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-08 12:55:13,625 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 59.825 -30256 6556.9 -36813 -36813 0.00011429 0.00024763 0.00038097 2.0466e+05 2024-05-08 12:55:53,425 INFO [main.py:798]
{rank 0/128} MD step = 131300 step time: 00:00:00.362422 Performance: 33.728 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-08 12:56:09,571 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 60.547 -30158 6636 -36794 -36794 0.00026668 0.00015239 0.00026668 2.0479e+05 2024-05-08 12:56:43,105 INFO [main.py:798]
{rank 0/128} MD step = 131400 step time: 00:00:00.343666 Performance: 33.729 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-08 12:56:54,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131400 26280 59.146 -30462 6482.5 -36944 -36944 0.00020001 0.00026668 0.00038097 2.0491e+05 2024-05-08 12:57:27,983 INFO [main.py:798]
{rank 0/128} MD step = 131500 step time: 00:00:00.318336 Performance: 33.732 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-08 12:57:41,048 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 59.525 -30379 6524 -36903 -36903 0.00024763 0.00021906 0.00022858 2.0506e+05 2024-05-08 12:58:13,681 INFO [main.py:798]
{rank 0/128} MD step = 131600 step time: 00:00:00.313370 Performance: 33.735 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-08 12:58:27,895 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 59.915 -30250 6566.7 -36816 -36816 0.00019049 0.00023811 0.00045717 2.0527e+05 2024-05-08 12:59:03,968 INFO [main.py:798]
{rank 0/128} MD step = 131700 step time: 00:00:00.362847 Performance: 33.735 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-08 12:59:23,287 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 60.205 -30227 6598.5 -36826 -36826 0.00029525 0.0002524 0.00030478 2.0544e+05 2024-05-08 12:59:59,457 INFO [main.py:798]
{rank 0/128} MD step = 131800 step time: 00:00:00.338634 Performance: 33.733 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-08 13:00:15,757 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 60.038 -30274 6580.2 -36855 -36855 0.00015239 0.00022858 0.00049527 2.0559e+05 2024-05-08 13:00:51,039 INFO [main.py:798]
{rank 0/128} MD step = 131900 step time: 00:00:00.311552 Performance: 33.733 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-08 13:01:01,882 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 59.82 -30294 6556.3 -36850 -36850 0.00024287 0.00022858 0.00033335 2.0575e+05 2024-05-08 13:01:36,457 INFO [main.py:798]
{rank 0/128} MD step = 132000 step time: 00:00:00.362234 Performance: 33.736 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-08 13:01:50,964 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 58.89 -30528 6454.4 -36982 -36982 0.00024763 9.5243e-05 0.00041907 2.0589e+05 2024-05-08 13:02:23,425 INFO [main.py:798]
{rank 0/128} MD step = 132100 step time: 00:00:00.459724 Performance: 33.738 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-08 13:02:37,737 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 59.681 -30404 6541.1 -36945 -36945 0.00024763 0.00015239 0.0003524 2.0605e+05 2024-05-08 13:03:11,932 INFO [main.py:798]
{rank 0/128} MD step = 132200 step time: 00:00:00.357473 Performance: 33.739 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-08 13:03:23,913 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 60.073 -30329 6584.1 -36914 -36914 0.00028573 0.00022858 0.00030478 2.062e+05 2024-05-08 13:03:53,723 INFO [main.py:798]
{rank 0/128} MD step = 132300 step time: 00:00:00.320058 Performance: 33.744 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-08 13:04:06,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 60.434 -30167 6623.6 -36791 -36791 0.00015239 0.00020954 0.00036193 2.0639e+05 2024-05-08 13:04:41,263 INFO [main.py:798]
{rank 0/128} MD step = 132400 step time: 00:00:00.365248 Performance: 33.746 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-08 13:04:52,778 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 60.024 -30233 6578.7 -36812 -36812 0.00015239 0.00013334 0.00032621 2.0658e+05 2024-05-08 13:05:25,607 INFO [main.py:798]
{rank 0/128} MD step = 132500 step time: 00:00:00.350859 Performance: 33.749 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-08 13:05:41,999 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 60.128 -30311 6590.1 -36901 -36901 0.00028573 0.00022858 0.00028573 2.0672e+05 2024-05-08 13:06:14,765 INFO [main.py:798]
{rank 0/128} MD step = 132600 step time: 00:00:00.364184 Performance: 33.750 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-08 13:06:25,863 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 59.331 -30250 6502.7 -36752 -36752 0.00018096 0.00026668 0.0003524 2.0688e+05 2024-05-08 13:07:02,638 INFO [main.py:798]
{rank 0/128} MD step = 132700 step time: 00:00:00.269958 Performance: 33.752 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-08 13:07:13,444 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 60.19 -30266 6596.9 -36863 -36863 0.00028573 0.00016191 0.00049527 2.0705e+05 2024-05-08 13:07:49,770 INFO [main.py:798]
{rank 0/128} MD step = 132800 step time: 00:00:00.259676 Performance: 33.754 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-08 13:08:02,425 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 60.207 -30236 6598.7 -36834 -36834 0.00025716 0.00024763 0.00034288 2.0721e+05 2024-05-08 13:08:37,775 INFO [main.py:798]
{rank 0/128} MD step = 132900 step time: 00:00:00.295824 Performance: 33.755 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-08 13:08:48,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132900 26580 60.314 -30256 6610.5 -36867 -36867 5.7146e-05 0.00024763 0.0003524 2.0735e+05 2024-05-08 13:09:23,859 INFO [main.py:798]
{rank 0/128} MD step = 133000 step time: 00:00:00.266153 Performance: 33.758 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:09:36,807 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 59.824 -30325 6556.8 -36882 -36882 0.00013334 0.00034288 0.00015239 2.0752e+05 2024-05-08 13:10:09,689 INFO [main.py:798]
{rank 0/128} MD step = 133100 step time: 00:00:00.281518 Performance: 33.761 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:10:21,067 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 60.427 -30326 6622.8 -36948 -36948 0 0.00026668 0.00025716 2.0763e+05 2024-05-08 13:10:59,829 INFO [main.py:798]
{rank 0/128} MD step = 133200 step time: 00:00:00.286913 Performance: 33.761 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:11:11,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 60.936 -30255 6678.6 -36933 -36933 0.00019049 0.00030954 0.00045717 2.0782e+05 2024-05-08 13:11:47,309 INFO [main.py:798]
{rank 0/128} MD step = 133300 step time: 00:00:00.320762 Performance: 33.763 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:11:59,644 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 59.33 -30348 6502.6 -36851 -36851 0.00017144 0.00022858 0.00039526 2.0798e+05 2024-05-08 13:12:32,922 INFO [main.py:798]
{rank 0/128} MD step = 133400 step time: 00:00:00.359927 Performance: 33.766 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:12:46,444 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 59.198 -30324 6488.1 -36812 -36812 0.00019049 0.00030478 0.00047146 2.0816e+05 2024-05-08 13:13:21,198 INFO [main.py:798]
{rank 0/128} MD step = 133500 step time: 00:00:00.346111 Performance: 33.767 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:13:36,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 59.603 -30241 6532.5 -36774 -36774 -1.9049e-05 0.00019049 0.00030478 2.0833e+05 2024-05-08 13:14:10,385 INFO [main.py:798]
{rank 0/128} MD step = 133600 step time: 00:00:00.359468 Performance: 33.768 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:14:22,771 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 59.639 -30330 6536.5 -36867 -36867 0.00019049 0.00019049 0.0003524 2.0848e+05 2024-05-08 13:14:59,133 INFO [main.py:798]
{rank 0/128} MD step = 133700 step time: 00:00:00.322175 Performance: 33.769 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:15:14,759 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 59.947 -30180 6570.3 -36750 -36750 0.00013334 0.00024763 0.00027621 2.0867e+05 2024-05-08 13:15:50,536 INFO [main.py:798]
{rank 0/128} MD step = 133800 step time: 00:00:00.364984 Performance: 33.769 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:16:01,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133800 26760 59.318 -30369 6501.3 -36870 -36870 -0.00015715 -0.00014287 0.00041907 2.0879e+05 2024-05-08 13:16:40,600 INFO [main.py:798]
{rank 0/128} MD step = 133900 step time: 00:00:00.432913 Performance: 33.770 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:16:54,146 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 59.398 -30482 6510.1 -36993 -36993 0.00024763 0.00024763 0.00041907 2.0892e+05 2024-05-08 13:17:30,567 INFO [main.py:798]
{rank 0/128} MD step = 134000 step time: 00:00:00.360584 Performance: 33.770 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:17:44,255 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 60.684 -30182 6651 -36833 -36833 0.00020477 0.00022858 0.00045717 2.0916e+05 2024-05-08 13:18:19,870 INFO [main.py:798]
{rank 0/128} MD step = 134100 step time: 00:00:00.360512 Performance: 33.771 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:18:31,259 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 60.005 -30303 6576.6 -36879 -36879 0.00022858 0.00013334 0.0004286 2.093e+05 2024-05-08 13:19:05,824 INFO [main.py:798]
{rank 0/128} MD step = 134200 step time: 00:00:00.319461 Performance: 33.774 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:19:23,066 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 59.791 -30333 6553.2 -36887 -36887 0.00015239 0.00018572 0.00028573 2.0948e+05 2024-05-08 13:19:57,508 INFO [main.py:798]
{rank 0/128} MD step = 134300 step time: 00:00:00.368066 Performance: 33.774 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-08 13:20:09,921 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 60.261 -30313 6604.7 -36918 -36918 0.00015239 0.00027144 0.00045717 2.0963e+05 2024-05-08 13:20:47,371 INFO [main.py:798]
{rank 0/128} MD step = 134400 step time: 00:00:00.324975 Performance: 33.774 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:21:00,854 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 59.803 -30303 6554.5 -36857 -36857 -9.5243e-05 0.00033811 0.00026668 2.0982e+05 2024-05-08 13:21:36,646 INFO [main.py:798]
{rank 0/128} MD step = 134500 step time: 00:00:00.366654 Performance: 33.775 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:21:53,705 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 60.812 -30193 6665.1 -36858 -36858 0.00022382 0.00026192 0.00022858 2.0999e+05 2024-05-08 13:22:27,164 INFO [main.py:798]
{rank 0/128} MD step = 134600 step time: 00:00:00.409816 Performance: 33.776 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:22:39,940 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 59.936 -30213 6569.1 -36783 -36783 0.00013334 0.00017144 0.00030478 2.1016e+05 2024-05-08 13:23:12,513 INFO [main.py:798]
{rank 0/128} MD step = 134700 step time: 00:00:00.320362 Performance: 33.778 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:23:33,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 59.777 -30214 6551.6 -36766 -36766 0.00019049 0.00011429 0.00032383 2.1033e+05 2024-05-08 13:24:04,439 INFO [main.py:798]
{rank 0/128} MD step = 134800 step time: 00:00:00.321786 Performance: 33.778 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:24:16,157 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 60.901 -30143 6674.8 -36818 -36818 0.00022858 0.00034288 0.00026668 2.1051e+05 2024-05-08 13:24:49,969 INFO [main.py:798]
{rank 0/128} MD step = 134900 step time: 00:00:00.327467 Performance: 33.781 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:25:00,615 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 59.235 -30323 6492.2 -36815 -36815 0.00019049 0.00015239 0.00032383 2.1069e+05 2024-05-08 13:25:33,910 INFO [main.py:798]
{rank 0/128} MD step = 135000 step time: 00:00:00.285164 Performance: 33.784 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:25:44,594 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 59.179 -30265 6486.1 -36751 -36751 0.0001381 0.00022858 0.00030478 2.1087e+05 2024-05-08 13:26:21,219 INFO [main.py:798]
{rank 0/128} MD step = 135100 step time: 00:00:00.321666 Performance: 33.786 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:26:34,113 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 60.27 -30116 6605.7 -36721 -36721 0.00019049 0.00020954 0.00041907 2.1104e+05 2024-05-08 13:27:10,220 INFO [main.py:798]
{rank 0/128} MD step = 135200 step time: 00:00:00.344193 Performance: 33.787 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:27:23,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135200 27040 59.675 -30331 6540.4 -36872 -36872 5.7146e-05 0.00028573 0.00041907 2.1118e+05 2024-05-08 13:27:58,379 INFO [main.py:798]
{rank 0/128} MD step = 135300 step time: 00:00:00.381091 Performance: 33.789 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:28:11,944 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 59.859 -30235 6560.6 -36796 -36796 0.00015239 0.00020954 0.00038097 2.1134e+05 2024-05-08 13:28:47,884 INFO [main.py:798]
{rank 0/128} MD step = 135400 step time: 00:00:00.330825 Performance: 33.789 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:29:10,636 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 59.575 -30386 6529.5 -36915 -36915 0.00015715 0.00030478 0.00050479 2.1151e+05 2024-05-08 13:29:48,065 INFO [main.py:798]
{rank 0/128} MD step = 135500 step time: 00:00:00.355223 Performance: 33.785 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:30:01,184 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 59.662 -30221 6539.1 -36760 -36760 0.00026668 0.00015239 0.00036193 2.117e+05 2024-05-08 13:30:36,636 INFO [main.py:798]
{rank 0/128} MD step = 135600 step time: 00:00:00.367623 Performance: 33.786 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:30:53,087 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 59.376 -30284 6507.7 -36792 -36792 9.5243e-05 0.00013334 0.00045717 2.1188e+05 2024-05-08 13:31:30,953 INFO [main.py:798]
{rank 0/128} MD step = 135700 step time: 00:00:00.324551 Performance: 33.785 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:31:41,436 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 59.776 -30023 6551.6 -36575 -36575 0.00014287 0.00022858 0.00038097 2.1208e+05 2024-05-08 13:32:19,379 INFO [main.py:798]
{rank 0/128} MD step = 135800 step time: 00:00:00.338740 Performance: 33.786 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:32:38,332 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 60.32 -30166 6611.2 -36777 -36777 0.00019049 0.00019049 0.00028573 2.1222e+05 2024-05-08 13:33:08,461 INFO [main.py:798]
{rank 0/128} MD step = 135900 step time: 00:00:00.303169 Performance: 33.787 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:33:27,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135900 27180 60.523 -30045 6633.4 -36678 -36678 0.00010477 0.00030478 0.00028573 2.1243e+05 2024-05-08 13:34:02,103 INFO [main.py:798]
{rank 0/128} MD step = 136000 step time: 00:00:00.347197 Performance: 33.786 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:34:14,310 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 58.741 -30332 6438.1 -36770 -36770 0.00019049 7.6195e-05 0.00045717 2.1257e+05 2024-05-08 13:34:48,663 INFO [main.py:798]
{rank 0/128} MD step = 136100 step time: 00:00:00.334851 Performance: 33.788 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:35:02,795 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 60.103 -30094 6587.4 -36681 -36681 9.5243e-05 0.00020001 0.00030478 2.1274e+05 2024-05-08 13:35:36,568 INFO [main.py:798]
{rank 0/128} MD step = 136200 step time: 00:00:00.332088 Performance: 33.790 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:35:47,746 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 60.041 -30021 6580.6 -36602 -36602 7.6195e-05 0.00019049 0.00041907 2.1294e+05 2024-05-08 13:36:22,301 INFO [main.py:798]
{rank 0/128} MD step = 136300 step time: 00:00:00.363979 Performance: 33.792 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:36:35,013 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 59.981 -30171 6574 -36745 -36745 6.667e-05 0.00017144 0.00037145 2.1311e+05 2024-05-08 13:37:09,123 INFO [main.py:798]
{rank 0/128} MD step = 136400 step time: 00:00:00.383637 Performance: 33.794 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:37:22,533 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 59.822 -30179 6556.5 -36735 -36735 9.5243e-05 0.00030478 0.00019049 2.1328e+05 2024-05-08 13:37:56,463 INFO [main.py:798]
{rank 0/128} MD step = 136500 step time: 00:00:00.325783 Performance: 33.796 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:38:11,109 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 60.987 -30067 6684.2 -36751 -36751 0.00026668 0.00032383 0.00038097 2.1346e+05 2024-05-08 13:38:44,902 INFO [main.py:798]
{rank 0/128} MD step = 136600 step time: 00:00:00.322545 Performance: 33.798 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:39:07,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 60.783 -30026 6661.9 -36688 -36688 0.00020001 2.8573e-05 0.00049527 2.1362e+05 2024-05-08 13:39:34,368 INFO [main.py:798]
{rank 0/128} MD step = 136700 step time: 00:00:00.254533 Performance: 33.798 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:40:40,025 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 60.189 -30160 6596.7 -36756 -36756 0.00025716 0.00017144 0.00028573 2.1379e+05 2024-05-08 13:41:15,306 INFO [main.py:798]
{rank 0/128} MD step = 136800 step time: 00:00:00.330341 Performance: 33.774 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:41:29,144 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 58.784 -30385 6442.8 -36828 -36828 0.00028573 0.00024763 0.00028573 2.1397e+05 2024-05-08 13:42:04,238 INFO [main.py:798]
{rank 0/128} MD step = 136900 step time: 00:00:00.321317 Performance: 33.775 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:42:19,253 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 60.58 -30178 6639.6 -36817 -36817 0.00019049 0.00013334 0.00034288 2.1413e+05 2024-05-08 13:42:56,293 INFO [main.py:798]
{rank 0/128} MD step = 137000 step time: 00:00:00.348643 Performance: 33.775 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:43:08,680 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 59.714 -30277 6544.7 -36821 -36821 0.00013334 0.00018096 0.00023811 2.1432e+05 2024-05-08 13:43:43,437 INFO [main.py:798]
{rank 0/128} MD step = 137100 step time: 00:00:00.336139 Performance: 33.777 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:43:56,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 59.896 -30343 6564.7 -36907 -36907 0.00019049 0.00027621 0.00034288 2.1445e+05 2024-05-08 13:44:33,300 INFO [main.py:798]
{rank 0/128} MD step = 137200 step time: 00:00:00.314119 Performance: 33.777 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:44:45,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137200 27440 59.73 -30390 6546.5 -36936 -36936 0.00021906 0.00015239 0.00042383 2.1462e+05 2024-05-08 13:45:24,286 INFO [main.py:798]
{rank 0/128} MD step = 137300 step time: 00:00:00.326117 Performance: 33.778 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-08 13:45:34,820 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 60.087 -30361 6585.6 -36946 -36946 0.00015239 0.00020477 0.00041907 2.148e+05 2024-05-08 13:46:11,099 INFO [main.py:798]
{rank 0/128} MD step = 137400 step time: 00:00:00.417720 Performance: 33.780 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:46:21,947 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 60.463 -30174 6626.9 -36801 -36801 0.00028573 0.00019049 0.00049527 2.1496e+05 2024-05-08 13:46:55,288 INFO [main.py:798]
{rank 0/128} MD step = 137500 step time: 00:00:00.393828 Performance: 33.783 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:47:06,872 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 60.081 -30353 6584.9 -36938 -36938 0.00030478 0.00026668 0.00050003 2.1511e+05 2024-05-08 13:47:42,330 INFO [main.py:798]
{rank 0/128} MD step = 137600 step time: 00:00:00.330265 Performance: 33.785 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:47:53,744 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 61.664 -30133 6758.4 -36892 -36892 0.00014287 0.00030478 0.00038097 2.1528e+05 2024-05-08 13:48:29,776 INFO [main.py:798]
{rank 0/128} MD step = 137700 step time: 00:00:00.310725 Performance: 33.787 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:48:41,896 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 59.366 -30195 6506.6 -36702 -36702 0.00011429 0.00020954 0.00024287 2.1547e+05 2024-05-08 13:49:15,310 INFO [main.py:798]
{rank 0/128} MD step = 137800 step time: 00:00:00.323667 Performance: 33.789 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:49:30,086 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 60.183 -30118 6596.1 -36714 -36714 0.00029525 0.00020954 0.00036193 2.1562e+05 2024-05-08 13:50:07,280 INFO [main.py:798]
{rank 0/128} MD step = 137900 step time: 00:00:00.363013 Performance: 33.789 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:50:21,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 59.954 -30108 6571 -36679 -36679 0.00015239 0.00018572 0.00030478 2.1584e+05 2024-05-08 13:50:55,234 INFO [main.py:798]
{rank 0/128} MD step = 138000 step time: 00:00:00.382248 Performance: 33.791 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:51:12,848 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 59.885 -30217 6563.5 -36781 -36781 0.00012382 0.00021906 0.00028573 2.1599e+05 2024-05-08 13:51:46,687 INFO [main.py:798]
{rank 0/128} MD step = 138100 step time: 00:00:00.337981 Performance: 33.790 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:52:09,216 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 59.588 -30139 6530.9 -36670 -36670 0.00025716 0.00038097 0.00053336 2.1613e+05 2024-05-08 13:52:39,839 INFO [main.py:798]
{rank 0/128} MD step = 138200 step time: 00:00:00.353983 Performance: 33.789 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-08 13:52:51,750 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 60.551 -30097 6636.4 -36734 -36734 0.00030478 0.00015239 0.00032383 2.1628e+05 2024-05-08 13:53:26,544 INFO [main.py:798]
{rank 0/128} MD step = 138300 step time: 00:00:00.354437 Performance: 33.792 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:53:40,665 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 59.984 -30154 6574.3 -36729 -36729 0.00030478 0.00015239 0.00040002 2.1647e+05 2024-05-08 13:54:17,579 INFO [main.py:798]
{rank 0/128} MD step = 138400 step time: 00:00:00.364300 Performance: 33.792 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:54:29,857 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 59.741 -30266 6547.7 -36814 -36814 0.00019049 0.00022858 0.00041907 2.1662e+05 2024-05-08 13:55:03,539 INFO [main.py:798]
{rank 0/128} MD step = 138500 step time: 00:00:00.359018 Performance: 33.794 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:55:14,565 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 59.46 -30154 6516.9 -36670 -36670 0.00020954 0.00011429 0.00030478 2.1682e+05 2024-05-08 13:55:49,915 INFO [main.py:798]
{rank 0/128} MD step = 138600 step time: 00:00:00.354948 Performance: 33.796 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:56:01,362 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 60.965 -29915 6681.8 -36596 -36596 0.00016191 0.00022858 0.00043812 2.1702e+05 2024-05-08 13:56:35,013 INFO [main.py:798]
{rank 0/128} MD step = 138700 step time: 00:00:00.406001 Performance: 33.799 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:56:49,826 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 60.264 -30143 6605 -36748 -36748 0.00028573 0.00017144 0.00026668 2.1719e+05 2024-05-08 13:57:24,337 INFO [main.py:798]
{rank 0/128} MD step = 138800 step time: 00:00:00.384049 Performance: 33.800 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:57:38,163 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 60.364 -30181 6616 -36797 -36797 0.00028573 0.00019049 0.00036193 2.1737e+05 2024-05-08 13:58:10,379 INFO [main.py:798]
{rank 0/128} MD step = 138900 step time: 00:00:00.329270 Performance: 33.802 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:58:21,332 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 60.43 -30090 6623.2 -36713 -36713 0.00019049 0.00026668 0.00053336 2.1752e+05 2024-05-08 13:58:54,424 INFO [main.py:798]
{rank 0/128} MD step = 139000 step time: 00:00:00.303779 Performance: 33.806 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:59:06,249 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 60.174 -30194 6595.1 -36789 -36789 0.00034288 0.00022858 0.00038097 2.1769e+05 2024-05-08 13:59:46,169 INFO [main.py:798]
{rank 0/128} MD step = 139100 step time: 00:00:00.309253 Performance: 33.806 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-08 13:59:57,093 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 60.365 -30151 6616 -36767 -36767 7.6195e-05 0.00026668 0.00038097 2.1786e+05 2024-05-08 14:00:31,435 INFO [main.py:798]
{rank 0/128} MD step = 139200 step time: 00:00:00.376033 Performance: 33.808 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:00:42,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139200 27840 60.546 -30099 6635.9 -36734 -36734 0.00030478 5.7146e-05 0.00034288 2.1801e+05 2024-05-08 14:01:16,586 INFO [main.py:798]
{rank 0/128} MD step = 139300 step time: 00:00:00.335162 Performance: 33.811 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:01:28,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 59.946 -30223 6570.2 -36793 -36793 0.00022858 0.00014287 0.00047622 2.1815e+05 2024-05-08 14:02:03,379 INFO [main.py:798]
{rank 0/128} MD step = 139400 step time: 00:00:00.419231 Performance: 33.813 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:02:11,200 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 60.492 -30214 6630 -36844 -36844 0.00011429 0.00013334 0.00022858 2.183e+05 2024-05-08 14:02:45,748 INFO [main.py:798]
{rank 0/128} MD step = 139500 step time: 00:00:00.303264 Performance: 33.817 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:02:57,357 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 60.238 -30183 6602.2 -36785 -36785 0.00028573 0.00021906 0.00033335 2.1847e+05 2024-05-08 14:03:33,902 INFO [main.py:798]
{rank 0/128} MD step = 139600 step time: 00:00:00.379699 Performance: 33.819 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:03:44,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 60.959 -30182 6681.2 -36863 -36863 0.00022858 0.00013334 0.00027621 2.1864e+05 2024-05-08 14:04:20,977 INFO [main.py:798]
{rank 0/128} MD step = 139700 step time: 00:00:00.273056 Performance: 33.821 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:04:39,878 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 59.361 -30270 6506.1 -36776 -36776 0.00024763 0.00022858 0.00033335 2.1885e+05 2024-05-08 14:05:14,453 INFO [main.py:798]
{rank 0/128} MD step = 139800 step time: 00:00:00.358076 Performance: 33.820 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:05:35,393 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 59.92 -30168 6567.3 -36735 -36735 0.00020001 -7.6195e-05 0.00026668 2.19e+05 2024-05-08 14:06:06,809 INFO [main.py:798]
{rank 0/128} MD step = 139900 step time: 00:00:00.344062 Performance: 33.819 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:06:18,093 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 59.779 -30257 6551.9 -36808 -36808 0.00024287 0.00028573 0.00024763 2.1915e+05 2024-05-08 14:06:52,791 INFO [main.py:798]
{rank 0/128} MD step = 140000 step time: 00:00:00.321243 Performance: 33.821 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:07:03,810 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 60.615 -30250 6643.5 -36893 -36893 0.00023335 0.00036193 0.00032383 2.193e+05 2024-05-08 14:07:35,479 INFO [main.py:798]
{rank 0/128} MD step = 140100 step time: 00:00:00.317665 Performance: 33.825 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-08 14:07:47,230 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 60.074 -30213 6584.2 -36797 -36797 0.00030478 0.00030478 0.00038097 2.1949e+05 2024-05-08 14:08:21,589 INFO [main.py:798]
{rank 0/128} MD step = 140200 step time: 00:00:00.355769 Performance: 33.828 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:08:34,589 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 60.311 -30317 6610.2 -36927 -36927 7.6195e-05 0.00023811 0.00028573 2.196e+05 2024-05-08 14:09:08,176 INFO [main.py:798]
{rank 0/128} MD step = 140300 step time: 00:00:00.403707 Performance: 33.830 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:09:19,657 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 60.377 -30130 6617.3 -36747 -36747 0.00015239 0.00030954 0.0002524 2.1977e+05 2024-05-08 14:09:54,175 INFO [main.py:798]
{rank 0/128} MD step = 140400 step time: 00:00:00.300332 Performance: 33.832 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:10:06,697 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 60.434 -30207 6623.6 -36831 -36831 0.00021906 0.00022382 0.00041907 2.1991e+05 2024-05-08 14:10:44,205 INFO [main.py:798]
{rank 0/128} MD step = 140500 step time: 00:00:00.337158 Performance: 33.833 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:11:02,247 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 59.926 -30296 6568 -36864 -36864 0.00019049 0.00015239 0.00038097 2.2005e+05 2024-05-08 14:11:40,572 INFO [main.py:798]
{rank 0/128} MD step = 140600 step time: 00:00:00.371431 Performance: 33.830 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:11:56,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140600 28120 60.075 -30356 6584.3 -36940 -36940 0.00022858 0.00015239 0.00039526 2.2018e+05 2024-05-08 14:12:33,011 INFO [main.py:798]
{rank 0/128} MD step = 140700 step time: 00:00:00.335348 Performance: 33.830 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:12:46,518 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 59.862 -30146 6561 -36707 -36707 0.00028573 0.00023811 0.00038097 2.2041e+05 2024-05-08 14:13:19,799 INFO [main.py:798]
{rank 0/128} MD step = 140800 step time: 00:00:00.355833 Performance: 33.832 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:13:30,625 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 60.319 -30224 6611.1 -36836 -36836 7.6195e-05 0.00022858 0.00034288 2.2056e+05 2024-05-08 14:14:13,532 INFO [main.py:798]
{rank 0/128} MD step = 140900 step time: 00:00:00.380214 Performance: 33.830 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:14:25,238 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 58.981 -30411 6464.4 -36876 -36876 0.00020954 0.00022858 0.00024763 2.207e+05 2024-05-08 14:14:56,105 INFO [main.py:798]
{rank 0/128} MD step = 141000 step time: 00:00:00.268361 Performance: 33.834 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:15:08,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 59.822 -30243 6556.5 -36800 -36800 0.00021906 9.5243e-05 0.00053336 2.2089e+05 2024-05-08 14:15:40,687 INFO [main.py:798]
{rank 0/128} MD step = 141100 step time: 00:00:00.304991 Performance: 33.837 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:15:56,900 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 59.865 -30242 6561.2 -36803 -36803 0.00029525 0.00019049 0.00034288 2.2107e+05 2024-05-08 14:16:31,840 INFO [main.py:798]
{rank 0/128} MD step = 141200 step time: 00:00:00.297229 Performance: 33.837 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:16:48,728 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 59.792 -30216 6553.3 -36769 -36769 0.00023335 0.0002524 0.00045717 2.2123e+05 2024-05-08 14:17:21,875 INFO [main.py:798]
{rank 0/128} MD step = 141300 step time: 00:00:00.275840 Performance: 33.838 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:17:34,866 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 59.68 -30303 6541 -36844 -36844 1.9049e-05 0.00030478 0.00026668 2.2139e+05 2024-05-08 14:18:17,262 INFO [main.py:798]
{rank 0/128} MD step = 141400 step time: 00:00:00.308015 Performance: 33.836 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:18:28,577 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 59.863 -30261 6561 -36822 -36822 0.00024763 5.7146e-05 0.00038097 2.2156e+05 2024-05-08 14:19:02,829 INFO [main.py:798]
{rank 0/128} MD step = 141500 step time: 00:00:00.323870 Performance: 33.838 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:19:13,261 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 59.671 -30056 6540 -36596 -36596 0.00012382 0.00015239 0.00040002 2.2173e+05 2024-05-08 14:19:49,823 INFO [main.py:798]
{rank 0/128} MD step = 141600 step time: 00:00:00.380298 Performance: 33.840 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:20:02,971 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 60.32 -30143 6611.1 -36754 -36754 9.5243e-05 0.00013334 0.00024287 2.2188e+05 2024-05-08 14:20:35,760 INFO [main.py:798]
{rank 0/128} MD step = 141700 step time: 00:00:00.393307 Performance: 33.843 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 14:20:50,233 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 61.282 -30020 6716.6 -36736 -36736 0.00012858 0.00026668 0.00040478 2.2209e+05 2024-05-08 14:21:21,957 INFO [main.py:798]
{rank 0/128} MD step = 141800 step time: 00:00:00.364513 Performance: 33.845 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:21:33,014 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 60.77 -30117 6660.4 -36777 -36777 0.00019049 0.00016191 0.00022858 2.2223e+05 2024-05-08 14:22:06,955 INFO [main.py:798]
{rank 0/128} MD step = 141900 step time: 00:00:00.380291 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:22:19,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 59.538 -30353 6525.4 -36879 -36879 0.00015239 0.00015239 0.0003143 2.2239e+05 2024-05-08 14:22:52,922 INFO [main.py:798]
{rank 0/128} MD step = 142000 step time: 00:00:00.345188 Performance: 33.850 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:23:05,484 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 59.751 -30184 6548.8 -36733 -36733 0.00032383 0.00014287 0.00041907 2.2257e+05 2024-05-08 14:23:35,779 INFO [main.py:798]
{rank 0/128} MD step = 142100 step time: 00:00:00.450573 Performance: 33.854 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:23:51,524 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 59.333 -30261 6503 -36764 -36764 3.8097e-05 0.00028573 0.00031907 2.2273e+05 2024-05-08 14:24:27,772 INFO [main.py:798]
{rank 0/128} MD step = 142200 step time: 00:00:00.387829 Performance: 33.854 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:24:38,738 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 59.977 -30266 6573.6 -36840 -36840 0.00024763 0.00020001 0.00030954 2.2292e+05 2024-05-08 14:25:13,967 INFO [main.py:798]
{rank 0/128} MD step = 142300 step time: 00:00:00.298611 Performance: 33.856 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:25:24,045 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 60.329 -30179 6612.2 -36791 -36791 0.00030478 7.6195e-05 0.0004286 2.2309e+05 2024-05-08 14:26:00,490 INFO [main.py:798]
{rank 0/128} MD step = 142400 step time: 00:00:00.316090 Performance: 33.858 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:26:11,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 59.321 -30342 6501.7 -36843 -36843 0.00022382 0.00017144 0.00034288 2.2326e+05 2024-05-08 14:26:45,345 INFO [main.py:798]
{rank 0/128} MD step = 142500 step time: 00:00:00.363166 Performance: 33.861 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:26:55,815 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 60.627 -30231 6644.8 -36875 -36875 0.00019049 0.00023811 0.00021906 2.2339e+05 2024-05-08 14:27:29,435 INFO [main.py:798]
{rank 0/128} MD step = 142600 step time: 00:00:00.317964 Performance: 33.864 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:27:40,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 59.959 -30224 6571.6 -36796 -36796 0.0001762 -7.6195e-05 0.00028573 2.2359e+05 2024-05-08 14:28:14,609 INFO [main.py:798]
{rank 0/128} MD step = 142700 step time: 00:00:00.388612 Performance: 33.867 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:28:25,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142700 28540 60.261 -30157 6604.7 -36762 -36762 -3.8097e-05 0.00022858 0.00047384 2.2377e+05 2024-05-08 14:29:01,049 INFO [main.py:798]
{rank 0/128} MD step = 142800 step time: 00:00:00.332589 Performance: 33.869 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:29:15,266 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 59.749 -30188 6548.6 -36737 -36737 0.00015239 0.00019049 0.00024763 2.2391e+05 2024-05-08 14:29:52,099 INFO [main.py:798]
{rank 0/128} MD step = 142900 step time: 00:00:00.308741 Performance: 33.869 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:30:05,762 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 59.983 -30248 6574.2 -36822 -36822 0.00026668 0.00022858 0.00038097 2.2409e+05 2024-05-08 14:30:41,052 INFO [main.py:798]
{rank 0/128} MD step = 143000 step time: 00:00:00.299000 Performance: 33.870 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:30:52,212 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 60.602 -30177 6642 -36819 -36819 0.00018096 0.00013334 0.00028573 2.2422e+05 2024-05-08 14:31:25,208 INFO [main.py:798]
{rank 0/128} MD step = 143100 step time: 00:00:00.347716 Performance: 33.873 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:31:39,079 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 61.051 -30231 6691.3 -36922 -36922 7.1433e-05 0.00023811 0.00055241 2.244e+05 2024-05-08 14:32:12,167 INFO [main.py:798]
{rank 0/128} MD step = 143200 step time: 00:00:00.336789 Performance: 33.875 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 14:32:26,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143200 28640 59.706 -30438 6543.8 -36982 -36982 3.8097e-05 -9.5243e-06 0.00038097 2.2459e+05 2024-05-08 14:33:03,838 INFO [main.py:798]
{rank 0/128} MD step = 143300 step time: 00:00:00.338367 Performance: 33.875 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 14:33:26,222 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 60.339 -30218 6613.3 -36832 -36832 0.00014763 0.00019049 0.00033335 2.2477e+05 2024-05-08 14:34:03,276 INFO [main.py:798]
{rank 0/128} MD step = 143400 step time: 00:00:00.394672 Performance: 33.871 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:34:16,486 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 59.205 -30313 6488.9 -36802 -36802 -1.9049e-05 0.00028573 0.0004286 2.2493e+05 2024-05-08 14:34:53,693 INFO [main.py:798]
{rank 0/128} MD step = 143500 step time: 00:00:00.331521 Performance: 33.871 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:35:12,594 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 60.106 -30237 6587.7 -36825 -36825 0.00024525 0.00030478 0.00036193 2.251e+05 2024-05-08 14:35:44,133 INFO [main.py:798]
{rank 0/128} MD step = 143600 step time: 00:00:00.353725 Performance: 33.871 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:36:03,342 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 59.73 -30402 6546.5 -36948 -36948 9.5243e-05 0.00015239 0.0004286 2.2522e+05 2024-05-08 14:36:35,545 INFO [main.py:798]
{rank 0/128} MD step = 143700 step time: 00:00:00.359501 Performance: 33.871 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:36:50,869 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 59.842 -30318 6558.7 -36877 -36877 0.00024763 0.00019049 0.00026668 2.2538e+05 2024-05-08 14:37:27,973 INFO [main.py:798]
{rank 0/128} MD step = 143800 step time: 00:00:00.314675 Performance: 33.870 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:37:42,920 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 60.141 -30140 6591.6 -36732 -36732 0.00029525 0.00023811 0.00024763 2.256e+05 2024-05-08 14:38:17,836 INFO [main.py:798]
{rank 0/128} MD step = 143900 step time: 00:00:00.370482 Performance: 33.871 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:38:42,523 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 60.415 -30071 6621.6 -36692 -36692 0.00020001 0.00023811 0.00024287 2.2574e+05 2024-05-08 14:39:13,712 INFO [main.py:798]
{rank 0/128} MD step = 144000 step time: 00:00:00.283147 Performance: 33.869 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:39:28,109 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 61.049 -30069 6691 -36760 -36760 0.00030478 0.00015239 0.00019763 2.259e+05 2024-05-08 14:40:05,597 INFO [main.py:798]
{rank 0/128} MD step = 144100 step time: 00:00:00.304596 Performance: 33.868 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:40:30,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 59.775 -30079 6551.4 -36630 -36630 0.00019049 0.00030478 0.00045717 2.2609e+05 2024-05-08 14:41:06,768 INFO [main.py:798]
{rank 0/128} MD step = 144200 step time: 00:00:00.413130 Performance: 33.864 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:41:18,964 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 59.413 -30325 6511.8 -36837 -36837 0.00030478 0.00020954 0.00030478 2.2621e+05 2024-05-08 14:41:51,424 INFO [main.py:798]
{rank 0/128} MD step = 144300 step time: 00:00:00.380796 Performance: 33.867 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:42:08,843 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 60.212 -30193 6599.4 -36792 -36792 0 -5.7146e-05 0.00041907 2.2641e+05 2024-05-08 14:42:43,415 INFO [main.py:798]
{rank 0/128} MD step = 144400 step time: 00:00:00.323518 Performance: 33.866 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:43:00,650 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 59.925 -30113 6567.8 -36681 -36681 0.00014287 0.00026668 0.00037145 2.2658e+05 2024-05-08 14:43:30,974 INFO [main.py:798]
{rank 0/128} MD step = 144500 step time: 00:00:00.347693 Performance: 33.868 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 14:44:38,080 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 59.821 -30157 6556.4 -36713 -36713 0.00022858 -3.8097e-05 0.00030478 2.2674e+05 2024-05-08 14:45:06,792 INFO [main.py:798]
{rank 0/128} MD step = 144600 step time: 00:00:00.297178 Performance: 33.847 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:45:24,404 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 59.919 -30206 6567.2 -36774 -36774 0.00026668 0.00032383 0.00034288 2.2691e+05 2024-05-08 14:45:56,888 INFO [main.py:798]
{rank 0/128} MD step = 144700 step time: 00:00:00.314695 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:46:11,816 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 58.457 -30369 6407 -36775 -36775 0.00023811 0.00017144 0.00034288 2.2707e+05 2024-05-08 14:46:45,786 INFO [main.py:798]
{rank 0/128} MD step = 144800 step time: 00:00:00.298153 Performance: 33.849 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:46:56,442 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 59.829 -30313 6557.3 -36871 -36871 0.00017144 0.00032383 0.00041907 2.2725e+05 2024-05-08 14:47:33,455 INFO [main.py:798]
{rank 0/128} MD step = 144900 step time: 00:00:00.361937 Performance: 33.850 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:47:45,018 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 59.164 -30224 6484.5 -36709 -36709 0.00025716 0.00020001 0.00040002 2.2741e+05 2024-05-08 14:48:18,765 INFO [main.py:798]
{rank 0/128} MD step = 145000 step time: 00:00:00.341134 Performance: 33.853 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:48:35,743 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 59.179 -30465 6486.1 -36951 -36951 0.00011429 0.00024763 0.00030478 2.2755e+05 2024-05-08 14:49:06,975 INFO [main.py:798]
{rank 0/128} MD step = 145100 step time: 00:00:00.332327 Performance: 33.854 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:49:26,338 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 60.825 -30171 6666.4 -36837 -36837 0.0002524 0.00028573 0.00048574 2.2774e+05 2024-05-08 14:50:00,203 INFO [main.py:798]
{rank 0/128} MD step = 145200 step time: 00:00:00.338331 Performance: 33.853 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:50:27,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145200 29040 60.337 -30174 6613 -36787 -36787 0.00016191 0.00022858 0.00041907 2.2791e+05 2024-05-08 14:51:03,160 INFO [main.py:798]
{rank 0/128} MD step = 145300 step time: 00:00:00.357201 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:51:17,634 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 60.122 -30166 6589.5 -36756 -36756 0.00022858 0.00016191 0.00030478 2.2808e+05 2024-05-08 14:51:53,431 INFO [main.py:798]
{rank 0/128} MD step = 145400 step time: 00:00:00.354826 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:52:07,398 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 60.046 -30235 6581.1 -36816 -36816 -0.00024763 0.00017144 0.00043812 2.2823e+05 2024-05-08 14:52:42,411 INFO [main.py:798]
{rank 0/128} MD step = 145500 step time: 00:00:00.396308 Performance: 33.849 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:53:02,844 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 59.445 -30267 6515.2 -36782 -36782 0.00024763 0.00019049 0.00028573 2.2839e+05 2024-05-08 14:53:37,172 INFO [main.py:798]
{rank 0/128} MD step = 145600 step time: 00:00:00.418268 Performance: 33.847 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:53:50,288 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 60.41 -30243 6621 -36864 -36864 0.00016191 0.00015239 0.00028573 2.2854e+05 2024-05-08 14:54:23,451 INFO [main.py:798]
{rank 0/128} MD step = 145700 step time: 00:00:00.333318 Performance: 33.849 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:54:36,247 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 59.904 -30264 6565.6 -36830 -36830 1.9049e-05 0.00022858 0.00038097 2.2871e+05 2024-05-08 14:55:12,911 INFO [main.py:798]
{rank 0/128} MD step = 145800 step time: 00:00:00.402884 Performance: 33.850 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:55:34,892 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 59.693 -30324 6542.5 -36867 -36867 0.00015239 0.00013334 0.00031907 2.2889e+05 2024-05-08 14:56:05,320 INFO [main.py:798]
{rank 0/128} MD step = 145900 step time: 00:00:00.337227 Performance: 33.849 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:56:20,235 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 60.117 -30187 6588.9 -36776 -36776 0.00019049 0.00013334 0.0003143 2.2909e+05 2024-05-08 14:56:49,505 INFO [main.py:798]
{rank 0/128} MD step = 146000 step time: 00:00:00.325106 Performance: 33.853 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:57:07,609 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 59.993 -30269 6575.3 -36844 -36844 0.00022858 0.00018096 0.00032383 2.2924e+05 2024-05-08 14:57:38,544 INFO [main.py:798]
{rank 0/128} MD step = 146100 step time: 00:00:00.296445 Performance: 33.853 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:57:55,191 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 60.457 -30225 6626.2 -36851 -36851 0.00015239 0.00013334 0.0003905 2.2939e+05 2024-05-08 14:58:26,243 INFO [main.py:798]
{rank 0/128} MD step = 146200 step time: 00:00:00.292745 Performance: 33.855 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:58:42,758 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 59.396 -30414 6509.9 -36924 -36924 7.6195e-05 0.00015239 0.00026668 2.2953e+05 2024-05-08 14:59:16,448 INFO [main.py:798]
{rank 0/128} MD step = 146300 step time: 00:00:00.331193 Performance: 33.855 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 14:59:36,472 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 59.306 -30425 6500 -36925 -36925 0.00026668 0.00011429 0.00030478 2.2971e+05 2024-05-08 15:00:07,944 INFO [main.py:798]
{rank 0/128} MD step = 146400 step time: 00:00:00.306342 Performance: 33.855 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:00:25,062 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 59.731 -30314 6546.6 -36860 -36860 0.00022858 7.6195e-05 0.0003143 2.2988e+05 2024-05-08 15:01:00,432 INFO [main.py:798]
{rank 0/128} MD step = 146500 step time: 00:00:00.293255 Performance: 33.855 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:01:26,441 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 60.448 -30228 6625.2 -36854 -36854 -0.00011429 0.00019049 0.00013334 2.3002e+05 2024-05-08 15:02:00,519 INFO [main.py:798]
{rank 0/128} MD step = 146600 step time: 00:00:00.354173 Performance: 33.850 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:02:36,932 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 60.576 -30171 6639.2 -36810 -36810 0.00030478 0.00030478 0.00033335 2.302e+05 2024-05-08 15:03:12,243 INFO [main.py:798]
{rank 0/128} MD step = 146700 step time: 00:00:00.320423 Performance: 33.841 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:03:23,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 58.724 -30391 6436.3 -36827 -36827 -3.8097e-05 0.00019049 0.00040002 2.3035e+05 2024-05-08 15:03:59,213 INFO [main.py:798]
{rank 0/128} MD step = 146800 step time: 00:00:00.367622 Performance: 33.843 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:04:14,352 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 59.624 -30237 6534.9 -36772 -36772 -3.8097e-05 0.00020954 0.00041907 2.3051e+05 2024-05-08 15:04:48,007 INFO [main.py:798]
{rank 0/128} MD step = 146900 step time: 00:00:00.337243 Performance: 33.844 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:05:00,961 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 60.721 -30047 6655.1 -36702 -36702 0.00026192 0.00012382 0.00034288 2.3065e+05 2024-05-08 15:05:37,859 INFO [main.py:798]
{rank 0/128} MD step = 147000 step time: 00:00:00.364024 Performance: 33.845 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:05:58,515 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 59.467 -30379 6517.6 -36897 -36897 0.00023335 0.00027621 0.00041907 2.3084e+05 2024-05-08 15:06:36,517 INFO [main.py:798]
{rank 0/128} MD step = 147100 step time: 00:00:00.386824 Performance: 33.841 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:06:48,382 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 60.393 -30235 6619.1 -36855 -36855 6.667e-05 4.7622e-05 0.00038097 2.3099e+05 2024-05-08 15:07:24,972 INFO [main.py:798]
{rank 0/128} MD step = 147200 step time: 00:00:00.374439 Performance: 33.842 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:07:42,327 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 60.26 -30143 6604.6 -36748 -36748 0.00019049 0.00023811 0.00053813 2.312e+05 2024-05-08 15:08:15,948 INFO [main.py:798]
{rank 0/128} MD step = 147300 step time: 00:00:00.371115 Performance: 33.842 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:08:29,741 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 60.827 -30120 6666.7 -36786 -36786 0.00025716 6.667e-05 0.00037145 2.313e+05 2024-05-08 15:09:01,399 INFO [main.py:798]
{rank 0/128} MD step = 147400 step time: 00:00:00.339892 Performance: 33.845 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:09:14,723 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 59.639 -30244 6536.5 -36780 -36780 0.00018096 0.00024763 0.00021906 2.3148e+05 2024-05-08 15:09:48,896 INFO [main.py:798]
{rank 0/128} MD step = 147500 step time: 00:00:00.381330 Performance: 33.846 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:10:01,675 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 59.808 -30096 6555.1 -36651 -36651 0.00017144 0.00028573 0.00037145 2.3166e+05 2024-05-08 15:10:37,082 INFO [main.py:798]
{rank 0/128} MD step = 147600 step time: 00:00:00.478211 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:10:49,181 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 59.572 -30143 6529.1 -36672 -36672 3.8097e-05 0.00012382 0.00038097 2.3183e+05 2024-05-08 15:11:22,705 INFO [main.py:798]
{rank 0/128} MD step = 147700 step time: 00:00:00.335673 Performance: 33.850 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:11:34,860 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 59.672 -30098 6540.1 -36638 -36638 0.00020954 -9.5243e-05 0.00036193 2.3202e+05 2024-05-08 15:12:11,665 INFO [main.py:798]
{rank 0/128} MD step = 147800 step time: 00:00:00.356594 Performance: 33.851 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:12:30,125 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 60.403 -30004 6620.2 -36624 -36624 0.00011429 0.00013334 0.00054289 2.3218e+05 2024-05-08 15:13:04,061 INFO [main.py:798]
{rank 0/128} MD step = 147900 step time: 00:00:00.355894 Performance: 33.850 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:13:24,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 60.182 -30198 6596.1 -36794 -36794 0.00020954 0.00015239 0.00030478 2.3233e+05 2024-05-08 15:13:53,977 INFO [main.py:798]
{rank 0/128} MD step = 148000 step time: 00:00:00.340227 Performance: 33.851 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:14:07,703 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 58.465 -30318 6407.9 -36726 -36726 -7.6195e-05 7.6195e-05 0.00051431 2.3251e+05 2024-05-08 15:14:39,957 INFO [main.py:798]
{rank 0/128} MD step = 148100 step time: 00:00:00.372612 Performance: 33.853 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:14:58,660 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 59.571 -30036 6529.1 -36565 -36565 3.3335e-05 3.8097e-05 0.00040955 2.3268e+05 2024-05-08 15:15:39,053 INFO [main.py:798]
{rank 0/128} MD step = 148200 step time: 00:00:00.409931 Performance: 33.850 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:15:56,139 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 59.029 -30395 6469.6 -36865 -36865 -5.7146e-05 0.00011429 0.00028573 2.328e+05 2024-05-08 15:16:26,334 INFO [main.py:798]
{rank 0/128} MD step = 148300 step time: 00:00:00.337962 Performance: 33.851 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:16:43,730 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 59.976 -30075 6573.5 -36648 -36648 0.00022858 5.7146e-05 0.00023811 2.3299e+05 2024-05-08 15:17:16,073 INFO [main.py:798]
{rank 0/128} MD step = 148400 step time: 00:00:00.332032 Performance: 33.852 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:17:34,335 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 60.368 -30076 6616.4 -36692 -36692 0.00019049 5.2384e-05 0.00028573 2.3316e+05 2024-05-08 15:18:11,264 INFO [main.py:798]
{rank 0/128} MD step = 148500 step time: 00:00:00.377085 Performance: 33.850 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:18:22,819 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 59.744 -30285 6548.1 -36833 -36833 4.7622e-05 0.00026668 0.00048574 2.333e+05 2024-05-08 15:19:00,084 INFO [main.py:798]
{rank 0/128} MD step = 148600 step time: 00:00:00.394942 Performance: 33.851 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:19:12,441 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 59.968 -30201 6572.6 -36774 -36774 0.00020954 9.5243e-05 0.00040955 2.3344e+05 2024-05-08 15:19:43,573 INFO [main.py:798]
{rank 0/128} MD step = 148700 step time: 00:00:00.333971 Performance: 33.854 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:19:57,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148700 29740 59.989 -30111 6574.9 -36686 -36686 0.00017144 0.00032383 0.00040002 2.3357e+05 2024-05-08 15:20:31,125 INFO [main.py:798]
{rank 0/128} MD step = 148800 step time: 00:00:00.354129 Performance: 33.856 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:20:56,291 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 59.567 -30220 6528.6 -36749 -36749 0.00011429 0 0.00052384 2.3374e+05 2024-05-08 15:21:32,378 INFO [main.py:798]
{rank 0/128} MD step = 148900 step time: 00:00:00.394700 Performance: 33.851 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:21:48,578 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 60.487 -30282 6629.4 -36911 -36911 6.1908e-05 0.00023335 0.00036193 2.3385e+05 2024-05-08 15:22:21,855 INFO [main.py:798]
{rank 0/128} MD step = 149000 step time: 00:00:00.327867 Performance: 33.852 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:22:44,426 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 59.667 -30181 6539.6 -36721 -36721 0.00011429 9.5243e-05 0.00040002 2.3405e+05 2024-05-08 15:23:21,803 INFO [main.py:798]
{rank 0/128} MD step = 149100 step time: 00:00:00.317647 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:23:41,075 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 60.307 -30289 6609.8 -36898 -36898 5.7146e-05 0.00024763 0.00045717 2.3421e+05 2024-05-08 15:24:12,519 INFO [main.py:798]
{rank 0/128} MD step = 149200 step time: 00:00:00.360736 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:24:30,254 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 59.959 -30168 6571.6 -36740 -36740 7.6195e-05 0.00010477 0.00050955 2.3437e+05 2024-05-08 15:25:03,379 INFO [main.py:798]
{rank 0/128} MD step = 149300 step time: 00:00:00.343199 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:25:17,536 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 59.351 -30209 6505 -36714 -36714 0.00024763 0.00015239 0.00027621 2.3455e+05 2024-05-08 15:25:55,039 INFO [main.py:798]
{rank 0/128} MD step = 149400 step time: 00:00:00.348686 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:26:10,699 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 59.311 -30330 6500.6 -36831 -36831 5.7146e-05 -7.6195e-05 0.00026668 2.3469e+05 2024-05-08 15:26:47,013 INFO [main.py:798]
{rank 0/128} MD step = 149500 step time: 00:00:00.310664 Performance: 33.848 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:26:59,687 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 59.594 -30384 6531.6 -36916 -36916 0.00017144 4.286e-05 0.00030478 2.3485e+05 2024-05-08 15:27:43,258 INFO [main.py:798]
{rank 0/128} MD step = 149600 step time: 00:00:00.382095 Performance: 33.845 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:28:05,868 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 59.369 -30296 6506.9 -36802 -36802 0.00019049 0.00013334 0.00038097 2.3503e+05 2024-05-08 15:28:44,951 INFO [main.py:798]
{rank 0/128} MD step = 149700 step time: 00:00:00.295792 Performance: 33.841 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:29:00,726 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 59.986 -30219 6574.6 -36794 -36794 -2.8573e-05 -9.5243e-06 0.00036193 2.3521e+05 2024-05-08 15:29:37,729 INFO [main.py:798]
{rank 0/128} MD step = 149800 step time: 00:00:00.302926 Performance: 33.840 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:29:47,791 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 58.4 -30453 6400.7 -36853 -36853 0.00015239 0.00028573 0.0004286 2.3539e+05 2024-05-08 15:30:25,430 INFO [main.py:798]
{rank 0/128} MD step = 149900 step time: 00:00:00.313971 Performance: 33.841 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:30:44,479 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 59.878 -30295 6562.7 -36858 -36858 -6.667e-05 5.7146e-05 0.00038097 2.3555e+05 2024-05-08 15:31:16,587 INFO [main.py:798]
{rank 0/128} MD step = 150000 step time: 00:00:00.279273 Performance: 33.841 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:31:30,032 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 61.376 -30105 6726.8 -36831 -36831 0.00013572 0.00013334 0.00038097 2.3572e+05 2024-05-08 15:32:04,626 INFO [main.py:798]
{rank 0/128} MD step = 150100 step time: 00:00:00.399967 Performance: 33.843 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:32:19,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150100 30020 59.077 -30372 6474.9 -36846 -36846 7.6195e-05 0.00011429 0.00032859 2.3586e+05 2024-05-08 15:32:52,673 INFO [main.py:798]
{rank 0/128} MD step = 150200 step time: 00:00:00.369940 Performance: 33.844 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:33:11,992 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 60.212 -30106 6599.3 -36706 -36706 0.00011429 0.00019049 0.00021906 2.3604e+05 2024-05-08 15:33:46,813 INFO [main.py:798]
{rank 0/128} MD step = 150300 step time: 00:00:00.431571 Performance: 33.843 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-08 15:33:59,032 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 59.444 -30211 6515.1 -36726 -36726 0.00022858 0.00022858 0.00038097 2.3619e+05 2024-05-08 15:34:33,062 INFO [main.py:798]
{rank 0/128} MD step = 150400 step time: 00:00:00.335955 Performance: 33.845 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:34:44,333 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 60.238 -30135 6602.2 -36737 -36737 0.00026668 9.5243e-05 0.00020954 2.3634e+05 2024-05-08 15:35:14,697 INFO [main.py:798]
{rank 0/128} MD step = 150500 step time: 00:00:00.386735 Performance: 33.849 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:35:29,708 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 60.871 -30200 6671.6 -36871 -36871 0.00038097 0.00022858 0.00045717 2.3652e+05 2024-05-08 15:35:59,055 INFO [main.py:798]
{rank 0/128} MD step = 150600 step time: 00:00:00.275097 Performance: 33.852 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:36:13,198 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 60.112 -30165 6588.3 -36753 -36753 -0.00011429 -7.6195e-05 0.00040002 2.3669e+05 2024-05-08 15:36:44,449 INFO [main.py:798]
{rank 0/128} MD step = 150700 step time: 00:00:00.275251 Performance: 33.854 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:36:57,079 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 60.051 -30205 6581.7 -36786 -36786 9.5243e-05 -6.667e-05 0.00034288 2.3684e+05 2024-05-08 15:37:32,114 INFO [main.py:798]
{rank 0/128} MD step = 150800 step time: 00:00:00.313914 Performance: 33.856 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:37:47,489 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 60.29 -30204 6607.9 -36812 -36812 0.00020954 -9.5243e-06 0.00030478 2.3696e+05 2024-05-08 15:38:22,465 INFO [main.py:798]
{rank 0/128} MD step = 150900 step time: 00:00:00.329583 Performance: 33.856 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:38:33,610 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 60.238 -30164 6602.2 -36767 -36767 -1.9049e-05 0.00023811 0.00034288 2.3713e+05 2024-05-08 15:39:09,973 INFO [main.py:798]
{rank 0/128} MD step = 151000 step time: 00:00:00.300063 Performance: 33.858 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:39:24,483 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 59.963 -30130 6572 -36702 -36702 -0.00015239 0.00018334 0.00028097 2.373e+05 2024-05-08 15:39:58,614 INFO [main.py:798]
{rank 0/128} MD step = 151100 step time: 00:00:00.340336 Performance: 33.859 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 15:40:10,581 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 59.565 -30383 6528.4 -36911 -36911 0.00022858 0.00015239 0.00041907 2.3745e+05 2024-05-08 15:40:42,253 INFO [main.py:798]
{rank 0/128} MD step = 151200 step time: 00:00:00.363551 Performance: 33.862 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:40:55,748 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 60.542 -30206 6635.5 -36841 -36841 0.00019049 0.00011429 0.0004286 2.3759e+05 2024-05-08 15:41:31,530 INFO [main.py:798]
{rank 0/128} MD step = 151300 step time: 00:00:00.422861 Performance: 33.863 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:41:46,203 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 59.339 -30478 6503.7 -36981 -36981 0.00014287 3.8097e-05 0.00023811 2.3775e+05 2024-05-08 15:42:18,093 INFO [main.py:798]
{rank 0/128} MD step = 151400 step time: 00:00:00.353686 Performance: 33.865 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:42:33,903 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 60.481 -30129 6628.8 -36758 -36758 7.6195e-05 -0.00011429 0.00038097 2.3799e+05 2024-05-08 15:43:08,243 INFO [main.py:798]
{rank 0/128} MD step = 151500 step time: 00:00:00.386790 Performance: 33.865 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:43:20,650 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 59.192 -30260 6487.6 -36747 -36747 9.5243e-05 0.00015239 0.00051431 2.3815e+05 2024-05-08 15:43:52,596 INFO [main.py:798]
{rank 0/128} MD step = 151600 step time: 00:00:00.299453 Performance: 33.868 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:44:05,254 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 60.325 -30218 6611.7 -36830 -36830 0.00015239 7.6195e-05 0.00041907 2.3834e+05 2024-05-08 15:44:39,696 INFO [main.py:798]
{rank 0/128} MD step = 151700 step time: 00:00:00.298511 Performance: 33.870 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:44:52,093 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 60.365 -30264 6616.1 -36880 -36880 0.00020954 0.00016191 0.00019049 2.3851e+05 2024-05-08 15:45:27,275 INFO [main.py:798]
{rank 0/128} MD step = 151800 step time: 00:00:00.296529 Performance: 33.871 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:45:39,884 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 59.554 -30351 6527.2 -36878 -36878 0.00022858 -0.00014287 0.00038097 2.3868e+05 2024-05-08 15:46:15,548 INFO [main.py:798]
{rank 0/128} MD step = 151900 step time: 00:00:00.329261 Performance: 33.872 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:46:30,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 60.188 -30265 6596.6 -36862 -36862 0.00018572 7.6195e-05 0.00026668 2.3886e+05 2024-05-08 15:47:01,897 INFO [main.py:798]
{rank 0/128} MD step = 152000 step time: 00:00:00.314055 Performance: 33.875 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 15:47:14,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 61.212 -30155 6708.9 -36864 -36864 0.0001381 -0.00017144 0.00045717 2.3902e+05 2024-05-08 15:47:52,167 INFO [main.py:798]
{rank 0/128} MD step = 152100 step time: 00:00:00.290184 Performance: 33.875 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 15:48:09,570 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 59.725 -30239 6546 -36785 -36785 0.00013334 8.5719e-05 0.00049527 2.392e+05 2024-05-08 15:48:41,855 INFO [main.py:798]
{rank 0/128} MD step = 152200 step time: 00:00:00.328239 Performance: 33.875 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 15:48:53,767 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 59.804 -30168 6554.6 -36722 -36722 0.00021906 0.00019049 0.00049527 2.3939e+05 2024-05-08 15:49:29,304 INFO [main.py:798]
{rank 0/128} MD step = 152300 step time: 00:00:00.333650 Performance: 33.877 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 15:49:57,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152300 30460 59.56 -30308 6527.9 -36836 -36836 0.00020954 -0.00012382 0.0003524 2.3956e+05 2024-05-08 15:50:27,407 INFO [main.py:798]
{rank 0/128} MD step = 152400 step time: 00:00:00.341884 Performance: 33.874 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-08 15:50:40,881 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 59.908 -30234 6566 -36800 -36800 0.00021906 -0.00015239 0.00048574 2.397e+05 2024-05-08 15:51:13,666 INFO [main.py:798]
{rank 0/128} MD step = 152500 step time: 00:00:00.260154 Performance: 33.876 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 15:51:28,881 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 59.57 -30252 6528.9 -36781 -36781 7.6195e-05 0.00024763 0.00043812 2.399e+05 2024-05-08 15:52:05,459 INFO [main.py:798]
{rank 0/128} MD step = 152600 step time: 00:00:00.362964 Performance: 33.876 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 15:52:20,486 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 59.829 -30239 6557.3 -36796 -36796 0.00016191 -0.00020954 0.00024763 2.4003e+05 2024-05-08 15:52:53,414 INFO [main.py:798]
{rank 0/128} MD step = 152700 step time: 00:00:00.362698 Performance: 33.877 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-08 15:53:07,542 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 60.3 -30330 6609 -36939 -36939 0.00017144 0.00030002 0.00038097 2.4019e+05 2024-05-08 15:53:42,048 INFO [main.py:798]
{rank 0/128} MD step = 152800 step time: 00:00:00.333718 Performance: 33.878 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 15:53:53,737 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 60.343 -30283 6613.7 -36897 -36897 7.6195e-05 -1.4287e-05 0.00034288 2.4035e+05 2024-05-08 15:54:30,366 INFO [main.py:798]
{rank 0/128} MD step = 152900 step time: 00:00:00.341425 Performance: 33.879 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 15:54:44,447 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 58.965 -30297 6462.6 -36760 -36760 0.00023811 0.00015239 0.00028573 2.4053e+05 2024-05-08 15:55:24,110 INFO [main.py:798]
{rank 0/128} MD step = 153000 step time: 00:00:00.358690 Performance: 33.878 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 15:55:37,622 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 60.284 -30342 6607.2 -36949 -36949 0.00016191 -2.8573e-05 0.00030478 2.4072e+05 2024-05-08 15:56:10,833 INFO [main.py:798]
{rank 0/128} MD step = 153100 step time: 00:00:00.383498 Performance: 33.880 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 15:56:22,470 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 59.814 -30275 6555.7 -36830 -36830 0.00018096 9.5243e-05 0.00043812 2.4089e+05 2024-05-08 15:56:54,894 INFO [main.py:798]
{rank 0/128} MD step = 153200 step time: 00:00:00.381177 Performance: 33.883 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 15:57:10,342 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 59.55 -30249 6526.8 -36776 -36776 2.8573e-05 9.5243e-06 0.00045717 2.4104e+05 2024-05-08 15:57:43,266 INFO [main.py:798]
{rank 0/128} MD step = 153300 step time: 00:00:00.325010 Performance: 33.884 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 15:57:58,423 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 60.474 -30044 6628.1 -36673 -36673 0.00024763 0.00020954 0.00034288 2.4123e+05 2024-05-08 15:58:33,930 INFO [main.py:798]
{rank 0/128} MD step = 153400 step time: 00:00:00.296316 Performance: 33.884 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 15:58:50,367 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 60.784 -30164 6662 -36826 -36826 0.00017144 -4.5241e-05 0.00026668 2.4137e+05 2024-05-08 15:59:22,447 INFO [main.py:798]
{rank 0/128} MD step = 153500 step time: 00:00:00.324518 Performance: 33.885 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 15:59:33,630 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 60.563 -30215 6637.7 -36853 -36853 0.00015239 -4.7622e-05 0.00038097 2.4154e+05 2024-05-08 16:00:10,915 INFO [main.py:798]
{rank 0/128} MD step = 153600 step time: 00:00:00.371989 Performance: 33.886 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:00:33,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153600 30720 60.781 -30205 6661.7 -36867 -36867 0.00022858 -0.00017144 0.00041907 2.4169e+05 2024-05-08 16:01:05,007 INFO [main.py:798]
{rank 0/128} MD step = 153700 step time: 00:00:00.370084 Performance: 33.885 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:01:21,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153700 30740 60.369 -30194 6616.5 -36811 -36811 0.00026668 9.5243e-06 0.00032383 2.4183e+05 2024-05-08 16:01:53,683 INFO [main.py:798]
{rank 0/128} MD step = 153800 step time: 00:00:00.346345 Performance: 33.886 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:02:05,990 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 60.244 -30238 6602.8 -36841 -36841 -5.0003e-05 0.00019049 0.00037145 2.4201e+05 2024-05-08 16:02:39,610 INFO [main.py:798]
{rank 0/128} MD step = 153900 step time: 00:00:00.437341 Performance: 33.888 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:02:52,086 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 59.438 -30433 6514.5 -36948 -36948 0 0.00018096 0.00026668 2.4216e+05 2024-05-08 16:03:23,790 INFO [main.py:798]
{rank 0/128} MD step = 154000 step time: 00:00:00.320465 Performance: 33.891 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:03:37,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 60.253 -30220 6603.8 -36824 -36824 0.00015239 0.00013334 0.00055241 2.4234e+05 2024-05-08 16:04:13,822 INFO [main.py:798]
{rank 0/128} MD step = 154100 step time: 00:00:00.363763 Performance: 33.891 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:04:25,777 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 59.812 -30451 6555.5 -37007 -37007 0.0001381 1.9049e-05 0.00038574 2.4249e+05 2024-05-08 16:05:01,044 INFO [main.py:798]
{rank 0/128} MD step = 154200 step time: 00:00:00.428135 Performance: 33.893 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:05:15,974 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 59.456 -30335 6516.5 -36851 -36851 0.00015239 0.00017144 0.00034288 2.4271e+05 2024-05-08 16:05:46,228 INFO [main.py:798]
{rank 0/128} MD step = 154300 step time: 00:00:00.355242 Performance: 33.896 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:05:59,189 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 60.17 -30319 6594.8 -36914 -36914 0.00018572 -5.7146e-05 0.00021906 2.4287e+05 2024-05-08 16:06:32,468 INFO [main.py:798]
{rank 0/128} MD step = 154400 step time: 00:00:00.288907 Performance: 33.898 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:06:46,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154400 30880 59.861 -30276 6560.9 -36837 -36837 2.8573e-05 -9.5243e-06 0.00034288 2.4305e+05 2024-05-08 16:07:24,038 INFO [main.py:798]
{rank 0/128} MD step = 154500 step time: 00:00:00.329117 Performance: 33.897 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:07:41,684 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 60.19 -30375 6596.9 -36972 -36972 7.6195e-05 7.6195e-05 0.00034288 2.432e+05 2024-05-08 16:08:18,636 INFO [main.py:798]
{rank 0/128} MD step = 154600 step time: 00:00:00.283588 Performance: 33.896 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:08:32,765 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 59.836 -30416 6558.1 -36975 -36975 -3.0954e-05 0.00016191 0.00040002 2.4341e+05 2024-05-08 16:09:14,238 INFO [main.py:798]
{rank 0/128} MD step = 154700 step time: 00:00:00.336693 Performance: 33.894 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:09:28,290 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 59.616 -30281 6534 -36815 -36815 3.8097e-05 0.00013334 0.0004286 2.4359e+05 2024-05-08 16:10:02,294 INFO [main.py:798]
{rank 0/128} MD step = 154800 step time: 00:00:00.349378 Performance: 33.895 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:10:15,701 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 60.437 -30275 6624 -36899 -36899 -3.8097e-05 0.00032383 0.00051431 2.4373e+05 2024-05-08 16:10:56,064 INFO [main.py:798]
{rank 0/128} MD step = 154900 step time: 00:00:00.389407 Performance: 33.894 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:11:09,871 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 60.005 -30323 6576.6 -36900 -36900 0.00019049 0.00019049 0.00027621 2.4387e+05 2024-05-08 16:11:42,146 INFO [main.py:798]
{rank 0/128} MD step = 155000 step time: 00:00:00.415052 Performance: 33.896 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:11:54,180 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 60.893 -30181 6674 -36855 -36855 7.6195e-05 0.00027144 0.00034288 2.4403e+05 2024-05-08 16:12:25,803 INFO [main.py:798]
{rank 0/128} MD step = 155100 step time: 00:00:00.334313 Performance: 33.899 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:12:39,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 60.97 -30293 6682.4 -36975 -36975 0.00020001 0.00022858 0.0003524 2.442e+05 2024-05-08 16:13:12,920 INFO [main.py:798]
{rank 0/128} MD step = 155200 step time: 00:00:00.411560 Performance: 33.901 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:13:23,618 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 60.07 -30272 6583.7 -36856 -36856 0.00038097 0.00015239 0.00019049 2.4441e+05 2024-05-08 16:13:57,304 INFO [main.py:798]
{rank 0/128} MD step = 155300 step time: 00:00:00.322936 Performance: 33.904 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:14:11,469 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 59.574 -30319 6529.4 -36849 -36849 0.00022858 0.00011429 0.00045717 2.4457e+05 2024-05-08 16:14:43,267 INFO [main.py:798]
{rank 0/128} MD step = 155400 step time: 00:00:00.273682 Performance: 33.906 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:14:58,045 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 59.414 -30370 6511.8 -36881 -36881 -1.9049e-05 0.00024763 0.00044764 2.4471e+05 2024-05-08 16:15:33,343 INFO [main.py:798]
{rank 0/128} MD step = 155500 step time: 00:00:00.264204 Performance: 33.906 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:15:44,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 59.696 -30376 6542.8 -36919 -36919 9.5243e-05 -5.7146e-05 0.00040002 2.4486e+05 2024-05-08 16:16:22,377 INFO [main.py:798]
{rank 0/128} MD step = 155600 step time: 00:00:00.301309 Performance: 33.907 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:17:22,394 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 59.788 -30310 6552.8 -36863 -36863 -0.00015239 0.00011429 0.00032383 2.4502e+05 2024-05-08 16:17:57,293 INFO [main.py:798]
{rank 0/128} MD step = 155700 step time: 00:00:00.366548 Performance: 33.888 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:18:09,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155700 31140 60.321 -30263 6611.3 -36874 -36874 -5.7146e-05 0.00020954 0.00049527 2.4521e+05 2024-05-08 16:18:58,781 INFO [main.py:798]
{rank 0/128} MD step = 155800 step time: 00:00:00.351869 Performance: 33.884 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:19:18,059 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 60.17 -30348 6594.7 -36942 -36942 0.00022858 0.00020954 0.00043812 2.4535e+05 2024-05-08 16:19:53,029 INFO [main.py:798]
{rank 0/128} MD step = 155900 step time: 00:00:00.362102 Performance: 33.882 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:20:05,226 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 60.222 -30404 6600.4 -37004 -37004 0.00030478 0.00015239 0.00040955 2.4555e+05 2024-05-08 16:20:40,865 INFO [main.py:798]
{rank 0/128} MD step = 156000 step time: 00:00:00.352330 Performance: 33.884 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:20:56,618 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 59.265 -30358 6495.6 -36853 -36853 0.00011429 0.00011429 0.00044288 2.4571e+05 2024-05-08 16:21:30,131 INFO [main.py:798]
{rank 0/128} MD step = 156100 step time: 00:00:00.397716 Performance: 33.884 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:21:48,135 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 59.934 -30313 6568.9 -36882 -36882 0.00015239 0.00015239 0.00029525 2.4588e+05 2024-05-08 16:22:18,701 INFO [main.py:798]
{rank 0/128} MD step = 156200 step time: 00:00:00.312824 Performance: 33.885 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:22:36,696 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 59.494 -30338 6520.6 -36858 -36858 -0.00011429 0 0.00028573 2.4602e+05 2024-05-08 16:23:09,357 INFO [main.py:798]
{rank 0/128} MD step = 156300 step time: 00:00:00.286868 Performance: 33.886 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:23:20,879 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 59.913 -30286 6566.6 -36853 -36853 0.00015239 0.00015239 0.00043336 2.462e+05 2024-05-08 16:23:54,740 INFO [main.py:798]
{rank 0/128} MD step = 156400 step time: 00:00:00.313367 Performance: 33.888 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:24:06,841 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 59.798 -30328 6553.9 -36882 -36882 0.00019049 0.00011429 0.00032383 2.4638e+05 2024-05-08 16:24:41,798 INFO [main.py:798]
{rank 0/128} MD step = 156500 step time: 00:00:00.296923 Performance: 33.890 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:24:59,787 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 59.67 -30323 6539.9 -36863 -36863 -7.6195e-05 0.00015239 0.00038097 2.4653e+05 2024-05-08 16:25:36,392 INFO [main.py:798]
{rank 0/128} MD step = 156600 step time: 00:00:00.306828 Performance: 33.888 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:25:47,425 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 60.28 -30200 6606.8 -36807 -36807 0.00014287 0.00015239 0.00029525 2.4671e+05 2024-05-08 16:26:22,336 INFO [main.py:798]
{rank 0/128} MD step = 156700 step time: 00:00:00.297428 Performance: 33.890 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:26:35,187 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 60.212 -30171 6599.3 -36770 -36770 9.5243e-05 -9.5243e-05 0.00037145 2.4689e+05 2024-05-08 16:27:14,043 INFO [main.py:798]
{rank 0/128} MD step = 156800 step time: 00:00:00.377293 Performance: 33.890 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:27:31,689 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 60.567 -30297 6638.2 -36935 -36935 3.8097e-05 0.0001381 0.00045717 2.4702e+05 2024-05-08 16:28:04,378 INFO [main.py:798]
{rank 0/128} MD step = 156900 step time: 00:00:00.285802 Performance: 33.890 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:28:22,575 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 59.72 -30237 6545.3 -36782 -36782 0.00011429 0.00030478 0.00030478 2.4721e+05 2024-05-08 16:29:04,528 INFO [main.py:798]
{rank 0/128} MD step = 157000 step time: 00:00:00.341092 Performance: 33.886 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:29:16,356 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 59.181 -30472 6486.4 -36959 -36959 0.00014287 0.00015239 0.00037145 2.4735e+05 2024-05-08 16:29:50,520 INFO [main.py:798]
{rank 0/128} MD step = 157100 step time: 00:00:00.456483 Performance: 33.888 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:30:03,080 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 59.835 -30333 6558 -36891 -36891 0.00022858 0.00022858 0.00019049 2.4754e+05 2024-05-08 16:30:36,117 INFO [main.py:798]
{rank 0/128} MD step = 157200 step time: 00:00:00.357906 Performance: 33.891 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:30:53,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 60.308 -30357 6609.8 -36966 -36966 0.00022858 0.00022858 0.00038097 2.4766e+05 2024-05-08 16:31:26,098 INFO [main.py:798]
{rank 0/128} MD step = 157300 step time: 00:00:00.318209 Performance: 33.891 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:31:42,142 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 59.785 -30468 6552.5 -37020 -37020 7.6195e-05 0.00028573 0.00050003 2.4784e+05 2024-05-08 16:32:14,795 INFO [main.py:798]
{rank 0/128} MD step = 157400 step time: 00:00:00.319822 Performance: 33.892 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:32:27,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 60.557 -30395 6637.2 -37033 -37033 0.00012858 0.00025716 0.0001762 2.4802e+05 2024-05-08 16:33:01,695 INFO [main.py:798]
{rank 0/128} MD step = 157500 step time: 00:00:00.391347 Performance: 33.894 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 16:33:09,985 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 59.502 -30482 6521.5 -37003 -37003 -5.7146e-05 0.00017144 0.0003143 2.4818e+05 2024-05-08 16:33:45,506 INFO [main.py:798]
{rank 0/128} MD step = 157600 step time: 00:00:00.330970 Performance: 33.897 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:33:56,741 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 61.019 -30247 6687.7 -36935 -36935 0.00031907 3.8097e-05 0.00028573 2.4836e+05 2024-05-08 16:34:32,630 INFO [main.py:798]
{rank 0/128} MD step = 157700 step time: 00:00:00.328560 Performance: 33.899 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:34:49,225 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 59.619 -30427 6534.4 -36962 -36962 -7.6195e-05 2.8573e-05 0.00050479 2.4849e+05 2024-05-08 16:35:26,344 INFO [main.py:798]
{rank 0/128} MD step = 157800 step time: 00:00:00.370042 Performance: 33.897 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:35:39,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157800 31560 59.705 -30435 6543.7 -36979 -36979 -0.00011429 0.00051431 0.00040955 2.4865e+05 2024-05-08 16:36:12,648 INFO [main.py:798]
{rank 0/128} MD step = 157900 step time: 00:00:00.327347 Performance: 33.899 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:36:25,125 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 59.953 -30274 6571 -36845 -36845 0.00020954 0.00026668 0.0003524 2.4883e+05 2024-05-08 16:37:00,697 INFO [main.py:798]
{rank 0/128} MD step = 158000 step time: 00:00:00.413420 Performance: 33.901 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:37:24,388 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 59.202 -30398 6488.6 -36887 -36887 0.00019049 0.00032383 0.00030478 2.4901e+05 2024-05-08 16:38:00,257 INFO [main.py:798]
{rank 0/128} MD step = 158100 step time: 00:00:00.405550 Performance: 33.897 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:38:14,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 59.983 -30271 6574.2 -36845 -36845 0.00026668 0.00020954 0.0003143 2.4917e+05 2024-05-08 16:38:48,573 INFO [main.py:798]
{rank 0/128} MD step = 158200 step time: 00:00:00.413164 Performance: 33.898 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:39:04,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 59.909 -30321 6566.1 -36887 -36887 6.667e-05 0.00020954 0.00041907 2.4937e+05 2024-05-08 16:39:35,452 INFO [main.py:798]
{rank 0/128} MD step = 158300 step time: 00:00:00.295839 Performance: 33.900 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:39:44,876 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 59.693 -30351 6542.4 -36893 -36893 1.9049e-05 0.00027621 0.00047622 2.4953e+05 2024-05-08 16:40:25,844 INFO [main.py:798]
{rank 0/128} MD step = 158400 step time: 00:00:00.374372 Performance: 33.900 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:40:38,414 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 60.01 -30202 6577.2 -36779 -36779 0.00021906 0.00016668 0.00044764 2.497e+05 2024-05-08 16:41:09,897 INFO [main.py:798]
{rank 0/128} MD step = 158500 step time: 00:00:00.328728 Performance: 33.903 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:41:24,503 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 59.239 -30378 6492.7 -36870 -36870 -3.8097e-05 0.00026668 0.00024763 2.4987e+05 2024-05-08 16:41:58,377 INFO [main.py:798]
{rank 0/128} MD step = 158600 step time: 00:00:00.306980 Performance: 33.904 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:42:11,440 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 58.739 -30468 6437.8 -36906 -36906 0.00011429 0.00022858 0.00034288 2.5003e+05 2024-05-08 16:42:48,442 INFO [main.py:798]
{rank 0/128} MD step = 158700 step time: 00:00:00.307077 Performance: 33.904 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:43:00,216 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 60.68 -30251 6650.6 -36902 -36902 7.6195e-05 0.0002143 0.00028573 2.502e+05 2024-05-08 16:43:37,397 INFO [main.py:798]
{rank 0/128} MD step = 158800 step time: 00:00:00.356767 Performance: 33.905 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:43:51,244 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 59.388 -30350 6509 -36859 -36859 -3.8097e-05 0.00019049 0.00038097 2.5035e+05 2024-05-08 16:44:26,899 INFO [main.py:798]
{rank 0/128} MD step = 158900 step time: 00:00:00.383434 Performance: 33.906 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:44:42,017 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 59.801 -30254 6554.3 -36808 -36808 0.00015239 0.0003524 0.00037145 2.5052e+05 2024-05-08 16:45:21,679 INFO [main.py:798]
{rank 0/128} MD step = 159000 step time: 00:00:00.418912 Performance: 33.904 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:45:34,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 60.122 -30238 6589.4 -36828 -36828 0.00029525 0.00013334 0.00030478 2.507e+05 2024-05-08 16:46:10,889 INFO [main.py:798]
{rank 0/128} MD step = 159100 step time: 00:00:00.366589 Performance: 33.905 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:46:30,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159100 31820 59.544 -30221 6526.1 -36747 -36747 9.5243e-05 0.00017144 0.00032383 2.5089e+05 2024-05-08 16:47:02,141 INFO [main.py:798]
{rank 0/128} MD step = 159200 step time: 00:00:00.380814 Performance: 33.905 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:47:15,446 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 59.568 -30300 6528.8 -36828 -36828 9.5243e-05 7.6195e-05 0.00038097 2.5107e+05 2024-05-08 16:47:50,359 INFO [main.py:798]
{rank 0/128} MD step = 159300 step time: 00:00:00.355152 Performance: 33.906 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:48:04,697 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 60.41 -30183 6621 -36804 -36804 0.00019049 0.00018572 0.00034288 2.5125e+05 2024-05-08 16:48:41,489 INFO [main.py:798]
{rank 0/128} MD step = 159400 step time: 00:00:00.385758 Performance: 33.906 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:48:53,281 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 60.166 -30263 6594.3 -36858 -36858 0.0002524 0.00015239 0.00047622 2.5139e+05 2024-05-08 16:49:27,979 INFO [main.py:798]
{rank 0/128} MD step = 159500 step time: 00:00:00.339894 Performance: 33.908 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:49:54,077 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 59.813 -30350 6555.6 -36905 -36905 0.00022858 0.00022858 0.00026668 2.5155e+05 2024-05-08 16:50:25,399 INFO [main.py:798]
{rank 0/128} MD step = 159600 step time: 00:00:00.371385 Performance: 33.905 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:50:37,394 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 59.65 -30220 6537.7 -36758 -36758 5.7146e-05 0.00026668 0.00045717 2.5174e+05 2024-05-08 16:51:10,307 INFO [main.py:798]
{rank 0/128} MD step = 159700 step time: 00:00:00.286216 Performance: 33.908 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:51:19,011 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 59.878 -30172 6562.7 -36734 -36734 0.00019049 0.00015239 0.00029525 2.5193e+05 2024-05-08 16:51:53,934 INFO [main.py:798]
{rank 0/128} MD step = 159800 step time: 00:00:00.275948 Performance: 33.911 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:52:12,517 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 59.153 -30367 6483.2 -36850 -36850 0.00026668 0.00026668 0.00043812 2.5207e+05 2024-05-08 16:52:46,358 INFO [main.py:798]
{rank 0/128} MD step = 159900 step time: 00:00:00.273887 Performance: 33.910 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:52:59,370 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 59.964 -30183 6572.1 -36756 -36756 8.5719e-05 0.00032383 0.00037145 2.5225e+05 2024-05-08 16:53:36,036 INFO [main.py:798]
{rank 0/128} MD step = 160000 step time: 00:00:00.270854 Performance: 33.911 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:53:47,432 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 59.821 -30168 6556.5 -36724 -36724 -0.00011429 0.00024287 0.00020954 2.5242e+05 2024-05-08 16:54:25,172 INFO [main.py:798]
{rank 0/128} MD step = 160100 step time: 00:00:00.322653 Performance: 33.911 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:54:40,015 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 61.119 -30065 6698.7 -36763 -36763 0.00013334 0.00026668 0.00033335 2.526e+05 2024-05-08 16:55:15,041 INFO [main.py:798]
{rank 0/128} MD step = 160200 step time: 00:00:00.369379 Performance: 33.912 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:55:25,453 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 60.235 -30334 6601.9 -36936 -36936 7.6195e-05 0.00023811 0.00045717 2.5273e+05 2024-05-08 16:56:00,712 INFO [main.py:798]
{rank 0/128} MD step = 160300 step time: 00:00:00.326934 Performance: 33.914 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-08 16:56:19,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 59.994 -30209 6575.4 -36785 -36785 0.00015239 0.00025716 0.00038097 2.5293e+05 2024-05-08 16:56:54,793 INFO [main.py:798]
{rank 0/128} MD step = 160400 step time: 00:00:00.398467 Performance: 33.913 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-08 16:57:54,153 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 59.858 -30182 6560.5 -36743 -36743 7.6195e-05 0.00020954 0.00028573 2.5312e+05 2024-05-08 16:58:27,646 INFO [main.py:798]
{rank 0/128} MD step = 160500 step time: 00:00:00.309395 Performance: 33.895 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:58:41,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 60.151 -30240 6592.7 -36832 -36832 0.00028573 0.00011905 0.00045717 2.5326e+05 2024-05-08 16:59:19,265 INFO [main.py:798]
{rank 0/128} MD step = 160600 step time: 00:00:00.379326 Performance: 33.895 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 16:59:36,737 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 60.137 -30261 6591.1 -36852 -36852 0.00024763 0.00019525 0.00026668 2.5343e+05 2024-05-08 17:00:20,322 INFO [main.py:798]
{rank 0/128} MD step = 160700 step time: 00:00:00.421333 Performance: 33.891 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 17:00:32,962 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 59.668 -30356 6539.7 -36896 -36896 0.00027621 0.00015239 0.00027621 2.5358e+05 2024-05-08 17:01:07,106 INFO [main.py:798]
{rank 0/128} MD step = 160800 step time: 00:00:00.328911 Performance: 33.893 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 17:01:23,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160800 32160 59.465 -30266 6517.5 -36784 -36784 0.00020954 0.00015239 0.00040002 2.5375e+05 2024-05-08 17:01:57,338 INFO [main.py:798]
{rank 0/128} MD step = 160900 step time: 00:00:00.369701 Performance: 33.893 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-08 17:02:08,882 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 60.124 -30282 6589.6 -36872 -36872 0.00019049 0.0002643 0.00038097 2.539e+05 2024-05-08 17:02:41,033 INFO [main.py:798]
{rank 0/128} MD step = 161000 step time: 00:00:00.362282 Performance: 33.896 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:02:53,574 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 59.963 -30147 6572.1 -36719 -36719 0.00020954 0.00021906 0.00038097 2.541e+05 2024-05-08 17:03:26,678 INFO [main.py:798]
{rank 0/128} MD step = 161100 step time: 00:00:00.277492 Performance: 33.898 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:03:38,003 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 59.437 -30257 6514.3 -36771 -36771 1.9049e-05 0.00034288 0.00028573 2.5422e+05 2024-05-08 17:04:10,407 INFO [main.py:798]
{rank 0/128} MD step = 161200 step time: 00:00:00.268201 Performance: 33.901 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:04:28,471 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 60.105 -30156 6587.6 -36743 -36743 0.00015239 9.5243e-05 0.0002262 2.544e+05 2024-05-08 17:05:04,785 INFO [main.py:798]
{rank 0/128} MD step = 161300 step time: 00:00:00.282896 Performance: 33.900 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:05:16,468 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 59.92 -30084 6567.3 -36652 -36652 9.5243e-05 0.00027621 0.00033335 2.546e+05 2024-05-08 17:06:06,418 INFO [main.py:798]
{rank 0/128} MD step = 161400 step time: 00:00:00.261217 Performance: 33.895 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:06:18,001 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 60.045 -30092 6581 -36673 -36673 -4.7622e-05 0.00022858 0.00047622 2.5473e+05 2024-05-08 17:06:56,460 INFO [main.py:798]
{rank 0/128} MD step = 161500 step time: 00:00:00.325464 Performance: 33.896 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:07:09,412 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 59.618 -30214 6534.3 -36748 -36748 8.5719e-05 0.00030478 0.00030478 2.5488e+05 2024-05-08 17:07:44,435 INFO [main.py:798]
{rank 0/128} MD step = 161600 step time: 00:00:00.326303 Performance: 33.897 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:07:57,661 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 59.311 -30222 6500.6 -36723 -36723 0.00023335 0.00024763 0.00026668 2.5504e+05 2024-05-08 17:08:33,566 INFO [main.py:798]
{rank 0/128} MD step = 161700 step time: 00:00:00.349123 Performance: 33.898 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:08:50,231 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 59.467 -30237 6517.6 -36754 -36754 0.00030478 0.00022858 0.00028573 2.5519e+05 2024-05-08 17:09:24,505 INFO [main.py:798]
{rank 0/128} MD step = 161800 step time: 00:00:00.350955 Performance: 33.898 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:09:37,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 60.393 -30380 6619.1 -37000 -37000 9.5243e-05 0.00021906 0.00036193 2.5532e+05 2024-05-08 17:10:10,259 INFO [main.py:798]
{rank 0/128} MD step = 161900 step time: 00:00:00.354630 Performance: 33.900 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:10:22,547 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 60.657 -30100 6648.1 -36748 -36748 0.00014287 0.00017144 0.00049527 2.5553e+05 2024-05-08 17:10:53,478 INFO [main.py:798]
{rank 0/128} MD step = 162000 step time: 00:00:00.380422 Performance: 33.903 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:11:10,580 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 61.023 -30192 6688.2 -36880 -36880 5.7146e-05 0.00026668 0.00036669 2.5568e+05 2024-05-08 17:11:41,126 INFO [main.py:798]
{rank 0/128} MD step = 162100 step time: 00:00:00.284071 Performance: 33.904 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:11:57,477 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 61.07 -30069 6693.3 -36763 -36763 7.6195e-05 0.00028573 0.00026668 2.5585e+05 2024-05-08 17:12:32,577 INFO [main.py:798]
{rank 0/128} MD step = 162200 step time: 00:00:00.307499 Performance: 33.904 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:12:44,335 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 60.028 -30178 6579.2 -36757 -36757 0.00019049 0.00030478 0.00041431 2.5602e+05 2024-05-08 17:13:21,210 INFO [main.py:798]
{rank 0/128} MD step = 162300 step time: 00:00:00.287010 Performance: 33.905 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:13:33,540 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 60.101 -30223 6587.1 -36810 -36810 0 0.00022858 0.00034288 2.5616e+05 2024-05-08 17:14:09,213 INFO [main.py:798]
{rank 0/128} MD step = 162400 step time: 00:00:00.370964 Performance: 33.906 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:14:20,935 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 59.377 -30279 6507.8 -36786 -36786 0.0002524 0.00026668 0.0003524 2.5634e+05 2024-05-08 17:14:53,357 INFO [main.py:798]
{rank 0/128} MD step = 162500 step time: 00:00:00.299983 Performance: 33.909 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:15:04,929 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 60.672 -30121 6649.7 -36771 -36771 0.00016191 0.00030478 0.00043812 2.565e+05 2024-05-08 17:15:40,023 INFO [main.py:798]
{rank 0/128} MD step = 162600 step time: 00:00:00.270274 Performance: 33.911 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:15:59,432 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 60.1 -30223 6587 -36810 -36810 0.00028573 0.00022858 0.00028097 2.5668e+05 2024-05-08 17:16:36,238 INFO [main.py:798]
{rank 0/128} MD step = 162700 step time: 00:00:00.363320 Performance: 33.909 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-08 17:16:43,345 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 59.964 -30200 6572.2 -36772 -36772 0.00025716 0.00027621 0.00044764 2.5684e+05 2024-05-08 17:17:18,782 INFO [main.py:798]
{rank 0/128} MD step = 162800 step time: 00:00:00.309171 Performance: 33.912 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-08 17:17:31,269 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 59.181 -30355 6486.3 -36841 -36841 7.6195e-05 0.00020715 0.00040002 2.57e+05 2024-05-08 17:18:01,263 INFO [main.py:798]
{rank 0/128} MD step = 162900 step time: 00:00:00.329604 Performance: 33.916 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-08 17:18:16,638 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 60.923 -30135 6677.2 -36813 -36813 0.00024763 0.00026192 0.00048574 2.5716e+05 2024-05-08 17:18:48,758 INFO [main.py:798]
{rank 0/128} MD step = 163000 step time: 00:00:00.374684 Performance: 33.917 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-08 17:19:01,865 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 60.695 -30060 6652.2 -36712 -36712 0.00020001 0.00029525 0.00026668 2.5731e+05 2024-05-08 17:19:34,541 INFO [main.py:798]
{rank 0/128} MD step = 163100 step time: 00:00:00.288543 Performance: 33.919 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-08 17:19:52,316 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 60.57 -30076 6638.5 -36715 -36715 0.00026668 0.00025716 0.0003905 2.5749e+05 2024-05-08 17:20:21,491 INFO [main.py:798]
{rank 0/128} MD step = 163200 step time: 00:00:00.342162 Performance: 33.921 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-08 17:20:34,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 60.145 -30054 6592 -36646 -36646 0.00014287 0.00017144 0.0005286 2.577e+05 2024-05-08 17:21:10,561 INFO [main.py:798]
{rank 0/128} MD step = 163300 step time: 00:00:00.269749 Performance: 33.922 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-08 17:21:21,008 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 60.094 -30067 6586.4 -36653 -36653 0.00028573 0.00020477 0.00038097 2.5786e+05 2024-05-08 17:21:52,806 INFO [main.py:798]
{rank 0/128} MD step = 163400 step time: 00:00:00.305426 Performance: 33.925 ns/day 0.707 hours/ns 1.963 steps/s 2024-05-08 17:22:02,879 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 58.748 -30251 6438.9 -36690 -36690 -1.9049e-05 0.00024763 0.00019049 2.5805e+05 2024-05-08 17:22:40,010 INFO [main.py:798]
{rank 0/128} MD step = 163500 step time: 00:00:00.297345 Performance: 33.927 ns/day 0.707 hours/ns 1.963 steps/s 2024-05-08 17:22:55,442 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 59.922 -30324 6567.5 -36891 -36891 0.00013334 0.00022858 0.00028573 2.5819e+05 2024-05-08 17:23:25,402 INFO [main.py:798]
{rank 0/128} MD step = 163600 step time: 00:00:00.334661 Performance: 33.929 ns/day 0.707 hours/ns 1.963 steps/s 2024-05-08 17:23:36,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163600 32720 60.251 -30098 6603.6 -36702 -36702 0.00020001 0.00022858 0.00034288 2.5836e+05 2024-05-08 17:24:12,208 INFO [main.py:798]
{rank 0/128} MD step = 163700 step time: 00:00:00.377947 Performance: 33.931 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:24:22,343 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 60.429 -30115 6623.1 -36738 -36738 0.00011429 0.00028573 0.00038097 2.5853e+05 2024-05-08 17:24:57,120 INFO [main.py:798]
{rank 0/128} MD step = 163800 step time: 00:00:00.393524 Performance: 33.933 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:25:07,744 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 59.465 -30281 6517.5 -36798 -36798 -7.6195e-05 0.00040002 0.00038097 2.587e+05 2024-05-08 17:25:41,603 INFO [main.py:798]
{rank 0/128} MD step = 163900 step time: 00:00:00.325477 Performance: 33.936 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:25:55,144 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 60.221 -30187 6600.3 -36787 -36787 0.00026668 0.00024763 0.00032383 2.5888e+05 2024-05-08 17:26:31,126 INFO [main.py:798]
{rank 0/128} MD step = 164000 step time: 00:00:00.339281 Performance: 33.936 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:26:44,842 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 60.24 -30186 6602.4 -36788 -36788 0.00028573 0.00015239 0.00030002 2.5906e+05 2024-05-08 17:27:21,642 INFO [main.py:798]
{rank 0/128} MD step = 164100 step time: 00:00:00.313661 Performance: 33.936 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:27:34,861 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 59.903 -30195 6565.4 -36760 -36760 0.00024763 0.00026668 0.00043812 2.5921e+05 2024-05-08 17:28:11,672 INFO [main.py:798]
{rank 0/128} MD step = 164200 step time: 00:00:00.326526 Performance: 33.937 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:28:22,567 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 60.071 -30169 6583.9 -36752 -36752 4.7622e-05 0.00023811 0.00032383 2.5937e+05 2024-05-08 17:29:01,611 INFO [main.py:798]
{rank 0/128} MD step = 164300 step time: 00:00:00.318900 Performance: 33.937 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:29:13,142 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 59.372 -30329 6507.2 -36836 -36836 5.7146e-05 0.00026668 0.00046669 2.5951e+05 2024-05-08 17:29:46,673 INFO [main.py:798]
{rank 0/128} MD step = 164400 step time: 00:00:00.300714 Performance: 33.940 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:30:04,025 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 60.657 -30265 6648 -36913 -36913 0.00026668 0.00015239 0.00015239 2.5969e+05 2024-05-08 17:30:41,170 INFO [main.py:798]
{rank 0/128} MD step = 164500 step time: 00:00:00.366656 Performance: 33.938 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:30:52,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 60.047 -30448 6581.3 -37029 -37029 7.6195e-05 0.00022858 0.00038097 2.5981e+05 2024-05-08 17:31:25,426 INFO [main.py:798]
{rank 0/128} MD step = 164600 step time: 00:00:00.342662 Performance: 33.941 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:31:40,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164600 32920 59.932 -30399 6568.6 -36967 -36967 0.00010477 0.00020954 0.00040955 2.5999e+05 2024-05-08 17:32:13,918 INFO [main.py:798]
{rank 0/128} MD step = 164700 step time: 00:00:00.379281 Performance: 33.942 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:32:27,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 60.479 -30173 6628.6 -36802 -36802 0.00047622 0.00016191 0.0003024 2.602e+05 2024-05-08 17:33:01,145 INFO [main.py:798]
{rank 0/128} MD step = 164800 step time: 00:00:00.301421 Performance: 33.943 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:33:12,427 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 59.812 -30125 6555.5 -36680 -36680 0.00017144 0.00026668 0.00036193 2.6037e+05 2024-05-08 17:33:47,682 INFO [main.py:798]
{rank 0/128} MD step = 164900 step time: 00:00:00.402538 Performance: 33.945 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-08 17:33:59,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 60.858 -30109 6670.1 -36779 -36779 0.00011429 0.00020954 0.00034288 2.6053e+05 2024-05-08 17:34:32,963 INFO [main.py:798]
{rank 0/128} MD step = 165000 step time: 00:00:00.388726 Performance: 33.947 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:34:44,722 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 59.371 -30373 6507.1 -36880 -36880 0.00017144 0.00028573 0.00043812 2.6066e+05 2024-05-08 17:35:20,184 INFO [main.py:798]
{rank 0/128} MD step = 165100 step time: 00:00:00.330259 Performance: 33.949 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:35:31,790 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 59.778 -30271 6551.8 -36823 -36823 9.5243e-05 0.00026668 0.00028573 2.6085e+05 2024-05-08 17:36:02,362 INFO [main.py:798]
{rank 0/128} MD step = 165200 step time: 00:00:00.356085 Performance: 33.952 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:36:13,382 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 59.892 -30253 6564.2 -36817 -36817 0.00026668 0.00026668 0.00032383 2.6099e+05 2024-05-08 17:36:51,687 INFO [main.py:798]
{rank 0/128} MD step = 165300 step time: 00:00:00.351664 Performance: 33.953 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:37:08,701 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 59.658 -30327 6538.5 -36865 -36865 0.00023811 0.00026668 0.00051431 2.6115e+05 2024-05-08 17:37:45,031 INFO [main.py:798]
{rank 0/128} MD step = 165400 step time: 00:00:00.355754 Performance: 33.952 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:38:04,766 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 60.388 -30289 6618.6 -36908 -36908 0.00020001 0.00024763 0.00030478 2.613e+05 2024-05-08 17:38:43,765 INFO [main.py:798]
{rank 0/128} MD step = 165500 step time: 00:00:00.385895 Performance: 33.949 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:38:54,724 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 60.375 -30262 6617.1 -36879 -36879 0.00022858 0.00015239 0.00032383 2.6145e+05 2024-05-08 17:39:28,154 INFO [main.py:798]
{rank 0/128} MD step = 165600 step time: 00:00:00.374146 Performance: 33.951 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:39:38,162 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 60.527 -30231 6633.9 -36865 -36865 0.00011429 0.00022858 0.0004286 2.6161e+05 2024-05-08 17:40:16,901 INFO [main.py:798]
{rank 0/128} MD step = 165700 step time: 00:00:00.413000 Performance: 33.952 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:40:27,905 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 59.414 -30236 6511.9 -36748 -36748 0.00011905 0.00012858 0.00043812 2.6183e+05 2024-05-08 17:41:00,143 INFO [main.py:798]
{rank 0/128} MD step = 165800 step time: 00:00:00.399723 Performance: 33.955 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:41:08,864 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 59.174 -30437 6485.6 -36922 -36922 0.00026668 0.00012858 0.00028573 2.6197e+05 2024-05-08 17:41:47,648 INFO [main.py:798]
{rank 0/128} MD step = 165900 step time: 00:00:00.293325 Performance: 33.957 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:42:02,470 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 60.1 -30252 6587.1 -36839 -36839 0.00026668 0.00023335 0.00030478 2.6217e+05 2024-05-08 17:42:39,089 INFO [main.py:798]
{rank 0/128} MD step = 166000 step time: 00:00:00.301731 Performance: 33.957 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:42:50,943 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 59.602 -30465 6532.5 -36998 -36998 0.00026668 0.0001762 0.00034288 2.6227e+05 2024-05-08 17:43:24,388 INFO [main.py:798]
{rank 0/128} MD step = 166100 step time: 00:00:00.338354 Performance: 33.959 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:43:43,959 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 59.649 -30529 6537.6 -37067 -37067 0.00015239 0.00010477 0.00060956 2.6246e+05 2024-05-08 17:44:17,035 INFO [main.py:798]
{rank 0/128} MD step = 166200 step time: 00:00:00.289745 Performance: 33.958 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:44:26,907 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 59.53 -30451 6524.6 -36975 -36975 0.00022858 0.00026668 9.5243e-05 2.6265e+05 2024-05-08 17:45:05,922 INFO [main.py:798]
{rank 0/128} MD step = 166300 step time: 00:00:00.292856 Performance: 33.959 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:45:17,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 60.148 -30378 6592.2 -36970 -36970 0.00020001 0.00013334 0.00041907 2.6286e+05 2024-05-08 17:45:50,699 INFO [main.py:798]
{rank 0/128} MD step = 166400 step time: 00:00:00.322642 Performance: 33.961 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:46:03,243 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 59.657 -30383 6538.5 -36921 -36921 0.00024763 0.00014287 0.00028573 2.6304e+05 2024-05-08 17:46:39,707 INFO [main.py:798]
{rank 0/128} MD step = 166500 step time: 00:00:03.169120 Performance: 33.962 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:46:50,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 59.846 -30368 6559.2 -36927 -36927 0.00027621 0.00018096 0.00032383 2.6317e+05 2024-05-08 17:47:22,932 INFO [main.py:798]
{rank 0/128} MD step = 166600 step time: 00:00:00.309364 Performance: 33.965 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-08 17:47:43,968 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 60.875 -30185 6672 -36857 -36857 0.00024763 0.00043812 0.00036193 2.6334e+05 2024-05-08 17:48:18,948 INFO [main.py:798]
{rank 0/128} MD step = 166700 step time: 00:00:00.355529 Performance: 33.963 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:48:34,399 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 60.261 -30276 6604.7 -36880 -36880 0.00019049 0.00024763 0.00038097 2.6349e+05 2024-05-08 17:49:11,144 INFO [main.py:798]
{rank 0/128} MD step = 166800 step time: 00:00:00.342424 Performance: 33.963 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:49:25,927 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 60.782 -30041 6661.7 -36703 -36703 0.00017144 0.00026192 0.00030478 2.6369e+05 2024-05-08 17:50:03,474 INFO [main.py:798]
{rank 0/128} MD step = 166900 step time: 00:00:00.370854 Performance: 33.962 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-08 17:50:13,436 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 60.776 -30224 6661.1 -36885 -36885 0.00026192 0.00020954 0.00028573 2.6384e+05 2024-05-08 17:50:47,464 INFO [main.py:798]
{rank 0/128} MD step = 167000 step time: 00:00:00.341343 Performance: 33.965 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-08 17:51:00,521 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 60.527 -30103 6633.8 -36736 -36736 0.00013334 0.00019049 0.00041907 2.6403e+05 2024-05-08 17:51:35,560 INFO [main.py:798]
{rank 0/128} MD step = 167100 step time: 00:00:00.330145 Performance: 33.966 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-08 17:51:46,506 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 59.917 -30300 6567 -36867 -36867 0.00022858 0.00024763 0.00020001 2.6415e+05 2024-05-08 17:52:16,875 INFO [main.py:798]
{rank 0/128} MD step = 167200 step time: 00:00:00.328036 Performance: 33.970 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-08 17:52:31,717 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 60.457 -30130 6626.1 -36756 -36756 0.00021906 0.00017144 0.0003905 2.6431e+05 2024-05-08 17:53:07,086 INFO [main.py:798]
{rank 0/128} MD step = 167300 step time: 00:00:00.336410 Performance: 33.970 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-08 17:53:21,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167300 33460 59.457 -30379 6516.6 -36896 -36896 1.9049e-05 0.00024763 0.00047622 2.645e+05 2024-05-08 17:53:59,713 INFO [main.py:798]
{rank 0/128} MD step = 167400 step time: 00:00:00.369444 Performance: 33.969 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-08 17:54:14,507 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 60.949 -30152 6680.1 -36832 -36832 0.00020954 0.00030478 0.00040002 2.6467e+05 2024-05-08 17:54:48,222 INFO [main.py:798]
{rank 0/128} MD step = 167500 step time: 00:00:00.415295 Performance: 33.970 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-08 17:54:59,217 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 60.147 -30338 6592.2 -36930 -36930 0.00017144 0.00019049 0.00022858 2.648e+05 2024-05-08 17:55:33,560 INFO [main.py:798]
{rank 0/128} MD step = 167600 step time: 00:00:00.334599 Performance: 33.972 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-08 17:55:46,381 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 61.16 -30108 6703.2 -36811 -36811 0.00017144 0.00034288 0.00040002 2.6498e+05 2024-05-08 17:56:20,218 INFO [main.py:798]
{rank 0/128} MD step = 167700 step time: 00:00:00.366774 Performance: 33.974 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-08 17:56:36,016 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 60.196 -30212 6597.5 -36810 -36810 1.4287e-05 0.00017144 0.00034288 2.6511e+05 2024-05-08 17:57:13,039 INFO [main.py:798]
{rank 0/128} MD step = 167800 step time: 00:00:00.439347 Performance: 33.973 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-08 17:57:23,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 59.953 -30247 6570.9 -36818 -36818 0 0.00025716 0.00034764 2.653e+05 2024-05-08 17:57:55,837 INFO [main.py:798]
{rank 0/128} MD step = 167900 step time: 00:00:00.427414 Performance: 33.976 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-08 17:58:06,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 59.341 -30508 6503.8 -37012 -37012 5.7146e-05 0.00022858 0.00030478 2.6543e+05 2024-05-08 17:58:38,281 INFO [main.py:798]
{rank 0/128} MD step = 168000 step time: 00:00:00.318606 Performance: 33.980 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-08 17:58:49,436 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 59.751 -30259 6548.7 -36807 -36807 0.00022858 0.00026668 0.00038097 2.6565e+05 2024-05-08 17:59:24,268 INFO [main.py:798]
{rank 0/128} MD step = 168100 step time: 00:00:00.324719 Performance: 33.982 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 17:59:36,065 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 60.432 -30140 6623.4 -36763 -36763 0.00011429 0.00019049 0.00057146 2.6584e+05 2024-05-08 18:00:10,529 INFO [main.py:798]
{rank 0/128} MD step = 168200 step time: 00:00:00.322359 Performance: 33.984 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:00:23,083 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 60.618 -30069 6643.8 -36713 -36713 0.00024763 0.00030478 0.00028573 2.6603e+05 2024-05-08 18:00:58,531 INFO [main.py:798]
{rank 0/128} MD step = 168300 step time: 00:00:00.285457 Performance: 33.985 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:01:20,307 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 59.764 -30218 6550.2 -36768 -36768 -9.5243e-06 0.00017144 0.00028573 2.6617e+05 2024-05-08 18:01:54,069 INFO [main.py:798]
{rank 0/128} MD step = 168400 step time: 00:00:00.332422 Performance: 33.983 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:02:06,518 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 60.879 -29923 6672.4 -36595 -36595 0.00024287 0.00023811 0.00045717 2.6637e+05 2024-05-08 18:02:39,455 INFO [main.py:798]
{rank 0/128} MD step = 168500 step time: 00:00:00.352292 Performance: 33.985 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:02:52,846 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 60.277 -30180 6606.4 -36787 -36787 0.00032383 0.00022858 0.00037145 2.665e+05 2024-05-08 18:03:25,405 INFO [main.py:798]
{rank 0/128} MD step = 168600 step time: 00:00:00.334533 Performance: 33.987 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:03:43,993 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 60.144 -30204 6591.8 -36796 -36796 0.00022858 0.00036193 0.00035716 2.6665e+05 2024-05-08 18:04:22,606 INFO [main.py:798]
{rank 0/128} MD step = 168700 step time: 00:00:00.334926 Performance: 33.984 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:04:38,436 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 59.78 -30415 6552 -36967 -36967 0.00026668 0.00022858 0.00038097 2.6679e+05 2024-05-08 18:05:12,006 INFO [main.py:798]
{rank 0/128} MD step = 168800 step time: 00:00:00.404278 Performance: 33.985 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:05:23,291 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 59.9 -30214 6565.1 -36779 -36779 0.00015239 0.00016191 0.00038097 2.6698e+05 2024-05-08 18:05:54,073 INFO [main.py:798]
{rank 0/128} MD step = 168900 step time: 00:00:00.410372 Performance: 33.988 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:06:05,986 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 59.183 -30371 6486.5 -36858 -36858 0.00015239 0.00022858 0.00026668 2.6712e+05 2024-05-08 18:06:38,957 INFO [main.py:798]
{rank 0/128} MD step = 169000 step time: 00:00:00.287261 Performance: 33.991 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:06:49,977 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 60.357 -30284 6615.2 -36899 -36899 0.00019049 0.00020477 0.00031907 2.6729e+05 2024-05-08 18:07:25,191 INFO [main.py:798]
{rank 0/128} MD step = 169100 step time: 00:00:00.302792 Performance: 33.993 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:07:45,353 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 59.906 -30358 6565.8 -36924 -36924 0.00011429 0.00026668 0.00040955 2.6745e+05 2024-05-08 18:08:17,107 INFO [main.py:798]
{rank 0/128} MD step = 169200 step time: 00:00:00.281640 Performance: 33.992 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:08:27,563 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 59.864 -30184 6561.2 -36745 -36745 0.00024763 0.00020954 0.00034288 2.6764e+05 2024-05-08 18:08:59,639 INFO [main.py:798]
{rank 0/128} MD step = 169300 step time: 00:00:00.342275 Performance: 33.995 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:09:10,412 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 60.36 -30170 6615.6 -36785 -36785 7.6195e-05 0.00015239 0.00027621 2.6779e+05 2024-05-08 18:09:47,901 INFO [main.py:798]
{rank 0/128} MD step = 169400 step time: 00:00:00.273090 Performance: 33.997 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:10:00,629 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 60.164 -30164 6594 -36758 -36758 0.00028573 0.00026668 0.00034288 2.6797e+05 2024-05-08 18:10:38,017 INFO [main.py:798]
{rank 0/128} MD step = 169500 step time: 00:00:00.336858 Performance: 33.997 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-08 18:10:50,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 60.16 -30224 6593.6 -36818 -36818 0.00010477 0.00036193 0.0003524 2.6813e+05 2024-05-08 18:11:22,970 INFO [main.py:798]
{rank 0/128} MD step = 169600 step time: 00:00:00.399194 Performance: 33.999 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:11:33,598 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 60.317 -30194 6610.8 -36805 -36805 0.00017144 0.00024763 0.00044764 2.6829e+05 2024-05-08 18:12:06,679 INFO [main.py:798]
{rank 0/128} MD step = 169700 step time: 00:00:00.406218 Performance: 34.002 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:12:17,973 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 60.067 -30277 6583.4 -36860 -36860 8.5719e-05 0.00025716 0.0003905 2.6847e+05 2024-05-08 18:12:49,507 INFO [main.py:798]
{rank 0/128} MD step = 169800 step time: 00:00:00.308209 Performance: 34.005 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:13:01,169 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 60.786 -30227 6662.2 -36889 -36889 7.6195e-05 0.00028573 0.00030478 2.6859e+05 2024-05-08 18:13:33,166 INFO [main.py:798]
{rank 0/128} MD step = 169900 step time: 00:00:00.277143 Performance: 34.008 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:13:47,172 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 60.055 -30366 6582.1 -36948 -36948 0.00011429 5.7146e-05 0.00038097 2.6872e+05 2024-05-08 18:14:22,329 INFO [main.py:798]
{rank 0/128} MD step = 170000 step time: 00:00:00.341512 Performance: 34.009 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:14:33,849 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 59.591 -30436 6531.2 -36967 -36967 0.00024763 0.00029525 0.00030478 2.6888e+05 2024-05-08 18:15:10,971 INFO [main.py:798]
{rank 0/128} MD step = 170100 step time: 00:00:00.292543 Performance: 34.009 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:15:30,214 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 60.261 -30333 6604.7 -36938 -36938 0.00024763 0.00024763 0.00038097 2.6906e+05 2024-05-08 18:16:06,295 INFO [main.py:798]
{rank 0/128} MD step = 170200 step time: 00:00:00.312098 Performance: 34.008 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:16:17,053 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 60.096 -30319 6586.6 -36906 -36906 7.6195e-05 0.00026668 0.00022858 2.6921e+05 2024-05-08 18:16:54,686 INFO [main.py:798]
{rank 0/128} MD step = 170300 step time: 00:00:00.332845 Performance: 34.009 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:17:11,365 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 60.169 -30273 6594.6 -36867 -36867 3.8097e-05 0.00024763 0.00049527 2.6941e+05 2024-05-08 18:17:45,383 INFO [main.py:798]
{rank 0/128} MD step = 170400 step time: 00:00:00.346851 Performance: 34.009 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:17:56,618 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 60.203 -30355 6598.4 -36953 -36953 0.00015239 0.00041907 0.00032383 2.6954e+05 2024-05-08 18:18:31,549 INFO [main.py:798]
{rank 0/128} MD step = 170500 step time: 00:00:00.322959 Performance: 34.010 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:18:43,604 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 61.491 -30060 6739.5 -36800 -36800 0.00020954 0.00034288 0.00030478 2.6974e+05 2024-05-08 18:19:16,662 INFO [main.py:798]
{rank 0/128} MD step = 170600 step time: 00:00:00.272469 Performance: 34.013 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:19:29,078 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 59.666 -30383 6539.5 -36922 -36922 -1.9049e-05 0.00011429 0.00020001 2.6987e+05 2024-05-08 18:20:00,646 INFO [main.py:798]
{rank 0/128} MD step = 170700 step time: 00:00:00.319213 Performance: 34.015 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 18:20:11,918 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 59.473 -30349 6518.3 -36868 -36868 0.00019049 0.00015239 0.00040002 2.7006e+05 2024-05-08 18:20:46,766 INFO [main.py:798]
{rank 0/128} MD step = 170800 step time: 00:00:00.263951 Performance: 34.017 ns/day 0.706 hours/ns 1.969 steps/s 2024-05-08 18:20:59,192 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 60.076 -30275 6584.4 -36860 -36860 0.00032383 0.0003024 0.00026668 2.7022e+05 2024-05-08 18:21:34,816 INFO [main.py:798]
{rank 0/128} MD step = 170900 step time: 00:00:00.269675 Performance: 34.018 ns/day 0.706 hours/ns 1.969 steps/s 2024-05-08 18:21:45,994 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 59.677 -30236 6540.7 -36776 -36776 9.5243e-05 0.00030478 0.00022858 2.704e+05 2024-05-08 18:22:19,200 INFO [main.py:798]
{rank 0/128} MD step = 171000 step time: 00:00:00.366055 Performance: 34.021 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:22:29,794 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 59.822 -30348 6556.5 -36904 -36904 0.00015239 0.00028573 0.00029525 2.7057e+05 2024-05-08 18:23:03,537 INFO [main.py:798]
{rank 0/128} MD step = 171100 step time: 00:00:00.391952 Performance: 34.023 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:23:21,899 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 60.266 -30182 6605.2 -36787 -36787 0.00020954 0.00026668 0.00026668 2.7076e+05 2024-05-08 18:23:58,258 INFO [main.py:798]
{rank 0/128} MD step = 171200 step time: 00:00:00.370978 Performance: 34.022 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:24:10,536 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 60.448 -30283 6625.1 -36909 -36909 0.00013334 0.00022858 0.00026668 2.709e+05 2024-05-08 18:24:46,535 INFO [main.py:798]
{rank 0/128} MD step = 171300 step time: 00:00:00.370873 Performance: 34.023 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:24:58,444 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 59.424 -30250 6513 -36763 -36763 -0.00011429 0.00041907 0.00035716 2.7108e+05 2024-05-08 18:25:31,211 INFO [main.py:798]
{rank 0/128} MD step = 171400 step time: 00:00:00.316648 Performance: 34.025 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:25:43,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171400 34280 60.041 -30149 6580.5 -36729 -36729 7.6195e-05 0.00020954 0.00043812 2.7125e+05 2024-05-08 18:26:18,904 INFO [main.py:798]
{rank 0/128} MD step = 171500 step time: 00:00:00.364229 Performance: 34.026 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:26:31,279 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 60.078 -30220 6584.6 -36804 -36804 0.00016191 0.00011429 0.00020954 2.7138e+05 2024-05-08 18:27:03,711 INFO [main.py:798]
{rank 0/128} MD step = 171600 step time: 00:00:00.395376 Performance: 34.029 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:27:16,205 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 59.446 -30200 6515.3 -36716 -36716 0.00033335 3.8097e-05 0.00041907 2.7155e+05 2024-05-08 18:27:51,569 INFO [main.py:798]
{rank 0/128} MD step = 171700 step time: 00:00:00.377176 Performance: 34.030 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:28:02,531 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 59.776 -30197 6551.5 -36749 -36749 0.00011429 0.00020954 0.00043812 2.717e+05 2024-05-08 18:28:38,256 INFO [main.py:798]
{rank 0/128} MD step = 171800 step time: 00:00:00.363677 Performance: 34.031 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:28:49,586 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 60.346 -30200 6614 -36814 -36814 0.00022858 0.00017144 0.00022858 2.7185e+05 2024-05-08 18:29:20,231 INFO [main.py:798]
{rank 0/128} MD step = 171900 step time: 00:00:00.299443 Performance: 34.035 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:29:32,235 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 59.698 -30266 6542.9 -36809 -36809 0.00013334 0.00025716 0.00020001 2.7206e+05 2024-05-08 18:30:03,508 INFO [main.py:798]
{rank 0/128} MD step = 172000 step time: 00:00:00.363086 Performance: 34.038 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:30:14,451 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 59.121 -30289 6479.8 -36768 -36768 -0.00012382 0.00015239 0.00036193 2.7225e+05 2024-05-08 18:30:47,557 INFO [main.py:798]
{rank 0/128} MD step = 172100 step time: 00:00:00.401403 Performance: 34.040 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:31:12,439 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 60.624 -30174 6644.5 -36819 -36819 -4.286e-05 0.00015239 0.00026668 2.7238e+05 2024-05-08 18:31:45,222 INFO [main.py:798]
{rank 0/128} MD step = 172200 step time: 00:00:00.348892 Performance: 34.038 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:31:56,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 60.504 -30172 6631.3 -36804 -36804 -0.00011905 0.00027621 0.00028573 2.7256e+05 2024-05-08 18:32:32,232 INFO [main.py:798]
{rank 0/128} MD step = 172300 step time: 00:00:00.362671 Performance: 34.039 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:32:44,205 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 59.634 -30332 6535.9 -36867 -36867 0.00013334 0.00026668 0.00034288 2.727e+05 2024-05-08 18:33:16,810 INFO [main.py:798]
{rank 0/128} MD step = 172400 step time: 00:00:00.361405 Performance: 34.042 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:33:27,085 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 59.772 -30374 6551 -36925 -36925 0.00026668 0.00027621 0.00032383 2.7287e+05 2024-05-08 18:34:05,863 INFO [main.py:798]
{rank 0/128} MD step = 172500 step time: 00:00:00.304958 Performance: 34.042 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:34:18,516 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 60.51 -30131 6632 -36763 -36763 0.00013334 0.00029525 0.00040955 2.7304e+05 2024-05-08 18:35:00,556 INFO [main.py:798]
{rank 0/128} MD step = 172600 step time: 00:00:00.339680 Performance: 34.041 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:35:15,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 59.587 -30255 6530.8 -36785 -36785 0.00015239 0.00022858 0.00038097 2.7321e+05 2024-05-08 18:35:52,644 INFO [main.py:798]
{rank 0/128} MD step = 172700 step time: 00:00:00.399942 Performance: 34.040 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:36:04,628 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 59.923 -30209 6567.7 -36776 -36776 0.00026668 0.00025716 0.00040955 2.7336e+05 2024-05-08 18:36:34,140 INFO [main.py:798]
{rank 0/128} MD step = 172800 step time: 00:00:00.336928 Performance: 34.044 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:36:47,348 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 61.208 -30163 6708.5 -36871 -36871 0 0.00026192 0.00038097 2.7352e+05 2024-05-08 18:37:19,302 INFO [main.py:798]
{rank 0/128} MD step = 172900 step time: 00:00:00.357065 Performance: 34.046 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:37:33,142 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 60.245 -30082 6603 -36685 -36685 0.0001262 0.00025716 0.00032383 2.737e+05 2024-05-08 18:38:05,580 INFO [main.py:798]
{rank 0/128} MD step = 173000 step time: 00:00:00.336967 Performance: 34.048 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:38:16,891 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 60.549 -30082 6636.2 -36718 -36718 4.7622e-05 0.00026668 0.00040002 2.739e+05 2024-05-08 18:38:49,274 INFO [main.py:798]
{rank 0/128} MD step = 173100 step time: 00:00:00.347502 Performance: 34.050 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 18:39:01,001 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 59.222 -30308 6490.8 -36799 -36799 0.00020954 0.00013334 0.00038097 2.7407e+05 2024-05-08 18:39:32,213 INFO [main.py:798]
{rank 0/128} MD step = 173200 step time: 00:00:00.293102 Performance: 34.053 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 18:40:00,784 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 59.575 -30197 6529.5 -36726 -36726 0.00021906 0.00022858 0.00033335 2.7422e+05 2024-05-08 18:40:34,321 INFO [main.py:798]
{rank 0/128} MD step = 173300 step time: 00:00:00.295946 Performance: 34.049 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:40:57,639 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 59.773 -30243 6551.2 -36794 -36794 0.00015239 0.00022858 0.00026668 2.7432e+05 2024-05-08 18:41:34,215 INFO [main.py:798]
{rank 0/128} MD step = 173400 step time: 00:00:00.287232 Performance: 34.046 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:42:03,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173400 34680 58.965 -30260 6462.6 -36722 -36722 -8.5719e-05 0.00030478 0.00034288 2.7452e+05 2024-05-08 18:42:42,508 INFO [main.py:798]
{rank 0/128} MD step = 173500 step time: 00:00:00.265499 Performance: 34.039 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:43:12,214 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 60.247 -30248 6603.1 -36852 -36852 0.00022382 0.00029525 0.00030478 2.7465e+05 2024-05-08 18:43:46,577 INFO [main.py:798]
{rank 0/128} MD step = 173600 step time: 00:00:00.325776 Performance: 34.034 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:43:59,543 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 61.291 -30023 6717.6 -36740 -36740 0.00027621 0.00020001 0.00022858 2.7484e+05 2024-05-08 18:44:35,146 INFO [main.py:798]
{rank 0/128} MD step = 173700 step time: 00:00:00.307833 Performance: 34.034 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:45:00,637 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 59.682 -30263 6541.2 -36804 -36804 0.00038097 0.00028573 0.00028573 2.75e+05 2024-05-08 18:45:31,617 INFO [main.py:798]
{rank 0/128} MD step = 173800 step time: 00:00:00.281813 Performance: 34.032 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:45:44,854 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 60.261 -30233 6604.7 -36838 -36838 7.6195e-05 0.00012382 0.00022858 2.7517e+05 2024-05-08 18:46:20,398 INFO [main.py:798]
{rank 0/128} MD step = 173900 step time: 00:00:00.297480 Performance: 34.033 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:46:31,951 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 59.519 -30379 6523.3 -36902 -36902 5.7146e-05 0.00026668 0.00036193 2.7527e+05 2024-05-08 18:47:06,854 INFO [main.py:798]
{rank 0/128} MD step = 174000 step time: 00:00:00.281299 Performance: 34.035 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:47:23,587 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 60.116 -30169 6588.8 -36758 -36758 0.00015239 0.00028573 0.00037621 2.7546e+05 2024-05-08 18:48:00,653 INFO [main.py:798]
{rank 0/128} MD step = 174100 step time: 00:00:00.291260 Performance: 34.034 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:48:23,762 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 60.829 -30105 6667 -36772 -36772 -2.8573e-05 0.00021906 0.00040002 2.7563e+05 2024-05-08 18:48:57,849 INFO [main.py:798]
{rank 0/128} MD step = 174200 step time: 00:00:00.310120 Performance: 34.031 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:49:13,493 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 60.029 -30140 6579.3 -36719 -36719 0.00030478 0.00020954 0.00037145 2.7578e+05 2024-05-08 18:49:45,000 INFO [main.py:798]
{rank 0/128} MD step = 174300 step time: 00:00:00.275977 Performance: 34.032 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:49:58,085 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 59.698 -30288 6542.9 -36831 -36831 0.00026668 0.00013334 0.00034288 2.7592e+05 2024-05-08 18:50:33,399 INFO [main.py:798]
{rank 0/128} MD step = 174400 step time: 00:00:00.326969 Performance: 34.033 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:50:47,131 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 60.109 -30082 6588 -36670 -36670 0.00015239 0.00022858 0.00027621 2.7613e+05 2024-05-08 18:51:16,688 INFO [main.py:798]
{rank 0/128} MD step = 174500 step time: 00:00:00.276151 Performance: 34.036 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:51:29,259 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 59.517 -30121 6523.2 -36644 -36644 -7.6195e-05 0.00023335 0.00025716 2.7629e+05 2024-05-08 18:52:03,514 INFO [main.py:798]
{rank 0/128} MD step = 174600 step time: 00:00:00.273837 Performance: 34.038 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:52:11,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174600 34920 59.78 -30143 6552 -36695 -36695 0.00027621 0.00026668 0.00030478 2.7647e+05 2024-05-08 18:52:50,350 INFO [main.py:798]
{rank 0/128} MD step = 174700 step time: 00:00:00.372154 Performance: 34.039 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:53:03,478 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 59.922 -30016 6567.5 -36583 -36583 4.7622e-05 0.00015239 0.00037145 2.7664e+05 2024-05-08 18:53:38,567 INFO [main.py:798]
{rank 0/128} MD step = 174800 step time: 00:00:00.334403 Performance: 34.040 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:54:14,214 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 59.791 -30262 6553.2 -36815 -36815 0.00020954 0 0.00036193 2.7679e+05 2024-05-08 18:54:49,295 INFO [main.py:798]
{rank 0/128} MD step = 174900 step time: 00:00:00.298219 Performance: 34.033 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-08 18:55:04,590 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 60.191 -30173 6597 -36770 -36770 7.6195e-05 0.0002524 0.00041907 2.7695e+05 2024-05-08 18:55:35,996 INFO [main.py:798]
{rank 0/128} MD step = 175000 step time: 00:00:00.271732 Performance: 34.034 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:55:48,295 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 59.599 -30383 6532.1 -36916 -36916 0.00019049 0.00015239 0.00024763 2.7708e+05 2024-05-08 18:56:24,495 INFO [main.py:798]
{rank 0/128} MD step = 175100 step time: 00:00:00.263573 Performance: 34.035 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:56:39,042 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 59.782 -30232 6552.1 -36784 -36784 0.00020954 0.00012382 0.00019049 2.7724e+05 2024-05-08 18:57:16,103 INFO [main.py:798]
{rank 0/128} MD step = 175200 step time: 00:00:00.309064 Performance: 34.035 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:57:28,976 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 59.026 -30192 6469.4 -36661 -36661 -3.8097e-05 0.0004286 0.00036193 2.7747e+05 2024-05-08 18:58:05,707 INFO [main.py:798]
{rank 0/128} MD step = 175300 step time: 00:00:00.370022 Performance: 34.035 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:58:30,192 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 60.425 -30254 6622.6 -36876 -36876 0.00024763 0.00013334 0.00023811 2.7757e+05 2024-05-08 18:59:01,746 INFO [main.py:798]
{rank 0/128} MD step = 175400 step time: 00:00:00.320512 Performance: 34.033 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 18:59:13,846 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 60.601 -30211 6641.9 -36853 -36853 4.286e-05 0.00041431 0.0003905 2.7776e+05 2024-05-08 18:59:44,788 INFO [main.py:798]
{rank 0/128} MD step = 175500 step time: 00:00:00.320119 Performance: 34.036 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:00:01,562 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 60.735 -30168 6656.6 -36824 -36824 0.00038097 3.8097e-05 0.00030478 2.7793e+05 2024-05-08 19:00:35,524 INFO [main.py:798]
{rank 0/128} MD step = 175600 step time: 00:00:00.342191 Performance: 34.036 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:00:52,526 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 60.073 -30318 6584.1 -36902 -36902 0.00010953 3.8097e-05 0.00030478 2.7809e+05 2024-05-08 19:01:26,916 INFO [main.py:798]
{rank 0/128} MD step = 175700 step time: 00:00:00.383896 Performance: 34.036 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:01:44,642 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 60.299 -30189 6608.9 -36798 -36798 -0.00013334 0.00026668 0.00030002 2.7824e+05 2024-05-08 19:02:16,775 INFO [main.py:798]
{rank 0/128} MD step = 175800 step time: 00:00:00.335120 Performance: 34.036 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:02:30,953 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 59.75 -30183 6548.7 -36732 -36732 0.00010477 0.00022858 6.667e-05 2.7843e+05 2024-05-08 19:03:06,513 INFO [main.py:798]
{rank 0/128} MD step = 175900 step time: 00:00:00.343957 Performance: 34.037 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:03:21,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 58.683 -30439 6431.8 -36871 -36871 8.5719e-05 0.00029525 0.00041907 2.7858e+05 2024-05-08 19:03:50,159 INFO [main.py:798]
{rank 0/128} MD step = 176000 step time: 00:00:00.308067 Performance: 34.039 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:04:02,688 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 59.503 -30147 6521.6 -36668 -36668 -0.00012382 0.00028573 0.00019049 2.7875e+05 2024-05-08 19:04:40,877 INFO [main.py:798]
{rank 0/128} MD step = 176100 step time: 00:00:00.296498 Performance: 34.039 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:04:53,430 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 59.575 -30272 6529.5 -36801 -36801 0.00020954 0.00030478 0.00028573 2.789e+05 2024-05-08 19:05:38,730 INFO [main.py:798]
{rank 0/128} MD step = 176200 step time: 00:00:00.340197 Performance: 34.037 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:05:46,023 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 59.682 -30234 6541.2 -36776 -36776 5.7146e-05 7.6195e-05 0.0003905 2.7905e+05 2024-05-08 19:06:25,412 INFO [main.py:798]
{rank 0/128} MD step = 176300 step time: 00:00:00.345481 Performance: 34.038 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:06:38,581 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 60.457 -30137 6626.2 -36763 -36763 -1.9049e-05 0.00015239 0.00028573 2.7921e+05 2024-05-08 19:07:13,800 INFO [main.py:798]
{rank 0/128} MD step = 176400 step time: 00:00:00.407732 Performance: 34.039 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:07:25,245 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 60.027 -30127 6579.1 -36706 -36706 0.00030478 0.00040002 0.00036193 2.7936e+05 2024-05-08 19:07:55,265 INFO [main.py:798]
{rank 0/128} MD step = 176500 step time: 00:00:00.281284 Performance: 34.043 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:08:07,712 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 59.844 -30177 6559 -36736 -36736 0.00013334 0.00022858 0.00015239 2.7955e+05 2024-05-08 19:08:44,234 INFO [main.py:798]
{rank 0/128} MD step = 176600 step time: 00:00:00.326640 Performance: 34.043 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:08:56,558 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 60.505 -30024 6631.4 -36655 -36655 -3.8097e-05 0.00023811 0.00041907 2.7973e+05 2024-05-08 19:09:30,959 INFO [main.py:798]
{rank 0/128} MD step = 176700 step time: 00:00:00.362143 Performance: 34.045 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:09:42,864 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 59.851 -30028 6559.8 -36588 -36588 1.9049e-05 0.00022858 0.00036193 2.7991e+05 2024-05-08 19:10:17,612 INFO [main.py:798]
{rank 0/128} MD step = 176800 step time: 00:00:00.335702 Performance: 34.046 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:10:28,708 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 59.854 -30217 6560 -36777 -36777 0.00015715 0.00010477 0.0004286 2.801e+05 2024-05-08 19:11:01,858 INFO [main.py:798]
{rank 0/128} MD step = 176900 step time: 00:00:00.337712 Performance: 34.049 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-08 19:11:13,129 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 60.044 -30165 6580.9 -36746 -36746 0.00023335 0.00015239 0.00029525 2.8024e+05 2024-05-08 19:11:48,082 INFO [main.py:798]
{rank 0/128} MD step = 177000 step time: 00:00:00.319388 Performance: 34.051 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:11:59,924 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 59.277 -30320 6496.8 -36817 -36817 0.00022382 0.00030478 0.00027621 2.8043e+05 2024-05-08 19:12:35,946 INFO [main.py:798]
{rank 0/128} MD step = 177100 step time: 00:00:00.361334 Performance: 34.052 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:12:49,316 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 59.717 -30246 6545.1 -36792 -36792 0.00015239 0.00025716 0.00043812 2.806e+05 2024-05-08 19:13:22,675 INFO [main.py:798]
{rank 0/128} MD step = 177200 step time: 00:00:00.350805 Performance: 34.053 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:13:37,235 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 60.261 -30087 6604.6 -36691 -36691 0.00022858 0.00019049 0.00029764 2.8077e+05 2024-05-08 19:14:09,222 INFO [main.py:798]
{rank 0/128} MD step = 177300 step time: 00:00:00.290763 Performance: 34.055 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:14:20,676 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 60.047 -30157 6581.3 -36738 -36738 0.00010001 0.00040478 0.00030478 2.8093e+05 2024-05-08 19:14:57,162 INFO [main.py:798]
{rank 0/128} MD step = 177400 step time: 00:00:00.396950 Performance: 34.056 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:15:12,566 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 60.413 -30109 6621.4 -36730 -36730 7.6195e-05 0.00026668 0.00037145 2.8107e+05 2024-05-08 19:15:42,897 INFO [main.py:798]
{rank 0/128} MD step = 177500 step time: 00:00:00.285529 Performance: 34.058 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:15:56,084 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 59.259 -30083 6494.9 -36578 -36578 0.00014287 0.00032383 0.00020954 2.8128e+05 2024-05-08 19:16:28,660 INFO [main.py:798]
{rank 0/128} MD step = 177600 step time: 00:00:00.316771 Performance: 34.060 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:16:41,190 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 60.249 -30181 6603.4 -36785 -36785 0.00028573 0.00022858 0.00030478 2.8139e+05 2024-05-08 19:17:15,095 INFO [main.py:798]
{rank 0/128} MD step = 177700 step time: 00:00:00.295983 Performance: 34.061 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:17:27,091 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 58.922 -30178 6458 -36636 -36636 0.00026668 0.00030478 0.0003905 2.8156e+05 2024-05-08 19:18:02,771 INFO [main.py:798]
{rank 0/128} MD step = 177800 step time: 00:00:00.266084 Performance: 34.062 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:18:13,789 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 60.223 -29989 6600.5 -36589 -36589 -4.286e-05 0.00024763 0.00034288 2.8174e+05 2024-05-08 19:18:47,951 INFO [main.py:798]
{rank 0/128} MD step = 177900 step time: 00:00:00.385440 Performance: 34.064 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:18:59,751 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 59.003 -30184 6466.8 -36651 -36651 0.0001762 0.00026668 0.00038097 2.8189e+05 2024-05-08 19:19:35,648 INFO [main.py:798]
{rank 0/128} MD step = 178000 step time: 00:00:00.315800 Performance: 34.066 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:19:47,244 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 60.037 -30043 6580.2 -36623 -36623 0.00015239 0.00022858 0.00040002 2.8208e+05 2024-05-08 19:20:24,731 INFO [main.py:798]
{rank 0/128} MD step = 178100 step time: 00:00:00.316554 Performance: 34.066 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:20:42,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178100 35620 59.326 -30304 6502.2 -36806 -36806 0.00011429 0.0003524 0.00032383 2.8221e+05 2024-05-08 19:21:15,493 INFO [main.py:798]
{rank 0/128} MD step = 178200 step time: 00:00:00.379882 Performance: 34.066 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:21:27,034 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 59.312 -30194 6500.7 -36695 -36695 -0.00015239 0.00030478 0.00047622 2.8239e+05 2024-05-08 19:22:01,509 INFO [main.py:798]
{rank 0/128} MD step = 178300 step time: 00:00:00.304670 Performance: 34.068 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:22:13,913 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 59.869 -30208 6561.7 -36770 -36770 0.00013334 0.00027621 0.00034288 2.8254e+05 2024-05-08 19:22:51,736 INFO [main.py:798]
{rank 0/128} MD step = 178400 step time: 00:00:00.372157 Performance: 34.068 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:23:05,720 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 61.604 -29958 6751.8 -36710 -36710 0.00017144 0.00019049 0.00030478 2.8271e+05 2024-05-08 19:23:40,009 INFO [main.py:798]
{rank 0/128} MD step = 178500 step time: 00:00:00.415173 Performance: 34.069 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:23:55,508 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 59.486 -30281 6519.8 -36801 -36801 7.6195e-05 0.00019049 0.00049527 2.8283e+05 2024-05-08 19:24:28,482 INFO [main.py:798]
{rank 0/128} MD step = 178600 step time: 00:00:00.418420 Performance: 34.070 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:24:41,603 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 60.351 -30202 6614.6 -36816 -36816 0.00024763 0.00019049 0.00040002 2.8302e+05 2024-05-08 19:25:15,783 INFO [main.py:798]
{rank 0/128} MD step = 178700 step time: 00:00:00.345505 Performance: 34.071 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:25:27,786 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 59.363 -30190 6506.3 -36697 -36697 0 0.00020954 0.00034288 2.8322e+05 2024-05-08 19:26:05,880 INFO [main.py:798]
{rank 0/128} MD step = 178800 step time: 00:00:00.426241 Performance: 34.071 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:26:21,945 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 59.755 -30158 6549.2 -36708 -36708 0.00024763 0.00019049 0.00020954 2.8341e+05 2024-05-08 19:26:55,509 INFO [main.py:798]
{rank 0/128} MD step = 178900 step time: 00:00:00.324402 Performance: 34.072 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:27:20,332 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 59.76 -30118 6549.8 -36667 -36667 9.5243e-05 0.00026668 0.00032383 2.836e+05 2024-05-08 19:27:55,774 INFO [main.py:798]
{rank 0/128} MD step = 179000 step time: 00:00:00.442374 Performance: 34.068 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:28:29,301 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 59.819 -30093 6556.2 -36649 -36649 0.00024763 0.00020954 0.00053336 2.8377e+05 2024-05-08 19:29:06,671 INFO [main.py:798]
{rank 0/128} MD step = 179100 step time: 00:00:00.341626 Performance: 34.061 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:29:22,671 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 59.762 -29988 6550 -36538 -36538 0.00012382 0.00026668 0.00034288 2.8396e+05 2024-05-08 19:29:59,945 INFO [main.py:798]
{rank 0/128} MD step = 179200 step time: 00:00:00.294727 Performance: 34.060 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:30:11,697 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 59.832 -30307 6557.7 -36865 -36865 9.5243e-05 0.00015239 0.00034288 2.8407e+05 2024-05-08 19:30:45,429 INFO [main.py:798]
{rank 0/128} MD step = 179300 step time: 00:00:00.328589 Performance: 34.062 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:31:03,326 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 59.969 -30008 6572.7 -36581 -36581 0.00013334 0.00022858 0.00027621 2.8431e+05 2024-05-08 19:31:36,945 INFO [main.py:798]
{rank 0/128} MD step = 179400 step time: 00:00:00.400125 Performance: 34.061 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:31:47,591 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 59.196 -30142 6487.9 -36630 -36630 0.00019525 0.00021906 0.00034288 2.8445e+05 2024-05-08 19:32:20,578 INFO [main.py:798]
{rank 0/128} MD step = 179500 step time: 00:00:00.364301 Performance: 34.064 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:32:30,805 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 59.874 -30251 6562.3 -36813 -36813 0.00026668 9.5243e-05 0.00041907 2.846e+05 2024-05-08 19:33:12,729 INFO [main.py:798]
{rank 0/128} MD step = 179600 step time: 00:00:00.378269 Performance: 34.064 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:33:23,833 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 59.381 -30104 6508.2 -36612 -36612 -1.9049e-05 0.00022382 0.00041907 2.8479e+05 2024-05-08 19:33:58,633 INFO [main.py:798]
{rank 0/128} MD step = 179700 step time: 00:00:00.360791 Performance: 34.065 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:34:09,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 59.3 -30115 6499.4 -36614 -36614 5.7146e-05 0.00022858 0.00030478 2.85e+05 2024-05-08 19:34:44,586 INFO [main.py:798]
{rank 0/128} MD step = 179800 step time: 00:00:00.360019 Performance: 34.067 ns/day 0.704 hours/ns 1.971 steps/s 2024-05-08 19:34:55,170 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 59.777 -30122 6551.6 -36674 -36674 0.00017144 0.00017144 0.00036193 2.8513e+05 2024-05-08 19:35:29,930 INFO [main.py:798]
{rank 0/128} MD step = 179900 step time: 00:00:00.407315 Performance: 34.069 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:35:41,612 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 59.843 -30173 6558.9 -36732 -36732 8.5719e-05 0.00032383 0.00048574 2.853e+05 2024-05-08 19:36:14,509 INFO [main.py:798]
{rank 0/128} MD step = 180000 step time: 00:00:00.336067 Performance: 34.071 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:36:37,705 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 59.963 -30302 6572 -36874 -36874 3.8097e-05 0.00027621 0.00046669 2.8545e+05 2024-05-08 19:37:09,735 INFO [main.py:798]
{rank 0/128} MD step = 180100 step time: 00:00:00.357457 Performance: 34.070 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:37:21,718 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 60.709 -30096 6653.8 -36750 -36750 0.00024763 0.00019049 0.00053336 2.8562e+05 2024-05-08 19:37:55,133 INFO [main.py:798]
{rank 0/128} MD step = 180200 step time: 00:00:00.311110 Performance: 34.072 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:38:37,856 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 60.533 -30169 6634.5 -36803 -36803 0.00028097 7.6195e-05 0.0004286 2.858e+05 2024-05-08 19:39:07,666 INFO [main.py:798]
{rank 0/128} MD step = 180300 step time: 00:00:00.330531 Performance: 34.064 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:39:22,098 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 60.045 -30051 6581 -36632 -36632 0.00018096 0.00026668 0.00052384 2.8598e+05 2024-05-08 19:39:52,288 INFO [main.py:798]
{rank 0/128} MD step = 180400 step time: 00:00:00.329645 Performance: 34.066 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-08 19:40:08,382 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 58.933 -30290 6459.1 -36749 -36749 1.9049e-05 0.00022858 0.00026668 2.8612e+05 2024-05-08 19:40:40,229 INFO [main.py:798]
{rank 0/128} MD step = 180500 step time: 00:00:00.344669 Performance: 34.067 ns/day 0.704 hours/ns 1.971 steps/s 2024-05-08 19:40:51,625 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 60.518 -30085 6632.8 -36718 -36718 3.8097e-05 0.00044764 0.00041907 2.8629e+05 2024-05-08 19:41:26,313 INFO [main.py:798]
{rank 0/128} MD step = 180600 step time: 00:00:00.320237 Performance: 34.069 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:41:39,071 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 60.212 -30191 6599.3 -36790 -36790 0.00011429 0.00030478 0.00030478 2.8646e+05 2024-05-08 19:42:12,817 INFO [main.py:798]
{rank 0/128} MD step = 180700 step time: 00:00:00.337771 Performance: 34.070 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:42:26,151 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 60.499 -30245 6630.8 -36876 -36876 0.00028573 0.00019049 0.00022858 2.8661e+05 2024-05-08 19:43:02,362 INFO [main.py:798]
{rank 0/128} MD step = 180800 step time: 00:00:00.342247 Performance: 34.071 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:43:25,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 60.314 -30227 6610.5 -36837 -36837 0.00017144 0.00023811 0.00020954 2.8677e+05 2024-05-08 19:44:01,672 INFO [main.py:798]
{rank 0/128} MD step = 180900 step time: 00:00:00.353406 Performance: 34.067 ns/day 0.704 hours/ns 1.971 steps/s 2024-05-08 19:44:17,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180900 36180 58.829 -30271 6447.7 -36718 -36718 8.5719e-05 0.00019049 0.00022858 2.8695e+05 2024-05-08 19:44:52,572 INFO [main.py:798]
{rank 0/128} MD step = 181000 step time: 00:00:00.389248 Performance: 34.067 ns/day 0.704 hours/ns 1.971 steps/s 2024-05-08 19:45:03,177 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 59.698 -30302 6543 -36845 -36845 -3.8097e-05 0.00030478 0.00049527 2.8709e+05 2024-05-08 19:45:40,401 INFO [main.py:798]
{rank 0/128} MD step = 181100 step time: 00:00:00.397647 Performance: 34.068 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:45:51,140 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 59.569 -30214 6528.8 -36742 -36742 -0.00011429 0.00022858 0.00047622 2.8727e+05 2024-05-08 19:46:26,485 INFO [main.py:798]
{rank 0/128} MD step = 181200 step time: 00:00:00.407570 Performance: 34.070 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:46:38,101 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 60.067 -30209 6583.4 -36792 -36792 8.5719e-05 0.00026668 0.00028573 2.8742e+05 2024-05-08 19:47:10,422 INFO [main.py:798]
{rank 0/128} MD step = 181300 step time: 00:00:00.296296 Performance: 34.073 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:47:22,536 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 60.065 -30239 6583.2 -36822 -36822 0.00016191 0.00010358 0.00032859 2.8758e+05 2024-05-08 19:47:56,438 INFO [main.py:798]
{rank 0/128} MD step = 181400 step time: 00:00:00.313492 Performance: 34.074 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:48:09,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 60.247 -30173 6603.2 -36777 -36777 0.00017144 0 0.00038097 2.8776e+05 2024-05-08 19:48:39,726 INFO [main.py:798]
{rank 0/128} MD step = 181500 step time: 00:00:00.311333 Performance: 34.077 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:48:53,289 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 60.953 -30165 6680.5 -36846 -36846 0.00012382 0.00030478 0.00041907 2.8794e+05 2024-05-08 19:49:25,888 INFO [main.py:798]
{rank 0/128} MD step = 181600 step time: 00:00:00.331153 Performance: 34.079 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:49:39,014 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 59.7 -30230 6543.2 -36773 -36773 8.5719e-05 0.00017144 0.00026668 2.8807e+05 2024-05-08 19:50:16,126 INFO [main.py:798]
{rank 0/128} MD step = 181700 step time: 00:00:00.317390 Performance: 34.079 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:50:29,191 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 58.988 -30335 6465.2 -36801 -36801 3.8097e-05 0.00026668 0.00025716 2.8824e+05 2024-05-08 19:51:01,837 INFO [main.py:798]
{rank 0/128} MD step = 181800 step time: 00:00:00.310660 Performance: 34.081 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:51:15,659 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 59.433 -30317 6513.9 -36831 -36831 0.00024763 0.00019049 0.00043812 2.8839e+05 2024-05-08 19:51:51,482 INFO [main.py:798]
{rank 0/128} MD step = 181900 step time: 00:00:00.293349 Performance: 34.081 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:52:09,144 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 59.58 -30052 6530.1 -36582 -36582 -4.286e-05 0.00019049 0.00020954 2.8858e+05 2024-05-08 19:52:45,265 INFO [main.py:798]
{rank 0/128} MD step = 182000 step time: 00:00:00.329721 Performance: 34.080 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:53:00,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 60.791 -30153 6662.8 -36816 -36816 0.00021906 0.00026668 0.00041907 2.887e+05 2024-05-08 19:53:33,200 INFO [main.py:798]
{rank 0/128} MD step = 182100 step time: 00:00:00.377813 Performance: 34.081 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:53:51,111 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 60.338 -30142 6613.1 -36755 -36755 0.00029525 0.00033335 0.00022858 2.8886e+05 2024-05-08 19:54:24,001 INFO [main.py:798]
{rank 0/128} MD step = 182200 step time: 00:00:00.305139 Performance: 34.081 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:54:34,494 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 60.484 -30131 6629.2 -36760 -36760 8.5719e-05 0.00020001 0.00040002 2.8907e+05 2024-05-08 19:55:11,206 INFO [main.py:798]
{rank 0/128} MD step = 182300 step time: 00:00:00.353603 Performance: 34.082 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:55:57,643 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 59.914 -30372 6566.7 -36939 -36939 0.00017144 0.00019049 0.00050479 2.8921e+05 2024-05-08 19:56:34,554 INFO [main.py:798]
{rank 0/128} MD step = 182400 step time: 00:00:00.401177 Performance: 34.070 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:56:46,113 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 60.485 -30160 6629.3 -36790 -36790 0.00017144 0.00024763 0.0003524 2.894e+05 2024-05-08 19:57:21,004 INFO [main.py:798]
{rank 0/128} MD step = 182500 step time: 00:00:00.356944 Performance: 34.072 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:57:34,842 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 61.019 -30076 6687.8 -36764 -36764 0.00015239 0.00027144 0.00036193 2.8955e+05 2024-05-08 19:58:09,232 INFO [main.py:798]
{rank 0/128} MD step = 182600 step time: 00:00:00.339974 Performance: 34.073 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:58:35,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182600 36520 59.955 -30398 6571.2 -36969 -36969 9.5243e-05 0.00017144 0.00031192 2.8971e+05 2024-05-08 19:59:08,225 INFO [main.py:798]
{rank 0/128} MD step = 182700 step time: 00:00:00.352572 Performance: 34.070 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 19:59:33,868 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 60.311 -30192 6610.2 -36803 -36803 -6.667e-05 0.00030478 0.00035954 2.8992e+05 2024-05-08 20:00:03,773 INFO [main.py:798]
{rank 0/128} MD step = 182800 step time: 00:00:00.295956 Performance: 34.068 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:00:16,178 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 60.4 -30266 6619.9 -36886 -36886 0.00030478 0.00034288 0.00017144 2.9006e+05 2024-05-08 20:00:50,906 INFO [main.py:798]
{rank 0/128} MD step = 182900 step time: 00:00:00.319520 Performance: 34.069 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:01:05,059 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 59.675 -30365 6540.4 -36906 -36906 7.6195e-05 0.00021906 0.00039526 2.9021e+05 2024-05-08 20:01:35,949 INFO [main.py:798]
{rank 0/128} MD step = 183000 step time: 00:00:00.285749 Performance: 34.071 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:01:48,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 59.825 -30429 6556.9 -36986 -36986 0.00015239 -7.6195e-05 0.00037145 2.9039e+05 2024-05-08 20:02:24,614 INFO [main.py:798]
{rank 0/128} MD step = 183100 step time: 00:00:00.324999 Performance: 34.072 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:02:38,844 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 59.418 -30487 6512.3 -36999 -36999 -0.00026668 0.00019049 0.00040002 2.9059e+05 2024-05-08 20:03:26,695 INFO [main.py:798]
{rank 0/128} MD step = 183200 step time: 00:00:00.348942 Performance: 34.068 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:03:39,332 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 60.511 -30269 6632 -36901 -36901 0.00015239 0.00017144 0.00036193 2.9074e+05 2024-05-08 20:04:15,177 INFO [main.py:798]
{rank 0/128} MD step = 183300 step time: 00:00:00.336162 Performance: 34.069 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:04:28,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183300 36660 59.925 -30286 6567.9 -36854 -36854 0.00010953 0.00026668 0.00047622 2.9091e+05 2024-05-08 20:05:03,876 INFO [main.py:798]
{rank 0/128} MD step = 183400 step time: 00:00:00.386334 Performance: 34.070 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:05:15,695 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 60.437 -30332 6624 -36956 -36956 0.00020954 0.00016191 0.00035716 2.9107e+05 2024-05-08 20:05:48,148 INFO [main.py:798]
{rank 0/128} MD step = 183500 step time: 00:00:00.334659 Performance: 34.072 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:06:04,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 59.963 -30309 6572 -36881 -36881 0.00019049 0.00023811 0.00038097 2.9128e+05 2024-05-08 20:06:41,779 INFO [main.py:798]
{rank 0/128} MD step = 183600 step time: 00:00:00.324693 Performance: 34.071 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:06:53,046 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 60.506 -30164 6631.6 -36796 -36796 1.9049e-05 0.00014287 0.00032383 2.914e+05 2024-05-08 20:07:27,402 INFO [main.py:798]
{rank 0/128} MD step = 183700 step time: 00:00:00.376411 Performance: 34.073 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:07:54,881 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 60.388 -30245 6618.6 -36864 -36864 0.0002143 7.6195e-05 0.00030478 2.9157e+05 2024-05-08 20:08:26,824 INFO [main.py:798]
{rank 0/128} MD step = 183800 step time: 00:00:00.434188 Performance: 34.070 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:08:48,424 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 59.605 -30302 6532.8 -36834 -36834 -7.6195e-05 0.00016191 0.00034288 2.9176e+05 2024-05-08 20:09:20,222 INFO [main.py:798]
{rank 0/128} MD step = 183900 step time: 00:00:00.349222 Performance: 34.069 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:09:33,281 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 59.838 -30220 6558.3 -36778 -36778 0.00013334 0.00019049 0.00025716 2.9192e+05 2024-05-08 20:10:00,844 INFO [main.py:798]
{rank 0/128} MD step = 184000 step time: 00:00:00.304913 Performance: 34.072 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:10:12,928 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 60.68 -30160 6650.6 -36811 -36811 7.6195e-05 -0.00026668 0.00055241 2.9212e+05 2024-05-08 20:10:49,242 INFO [main.py:798]
{rank 0/128} MD step = 184100 step time: 00:00:00.301357 Performance: 34.073 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:11:02,746 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 60.004 -30167 6576.5 -36743 -36743 0.00011429 0.00014287 0.00041907 2.9229e+05 2024-05-08 20:11:38,306 INFO [main.py:798]
{rank 0/128} MD step = 184200 step time: 00:00:00.365879 Performance: 34.074 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:11:50,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 61.441 -30171 6734 -36905 -36905 0.00016191 0.00026668 0.00028573 2.9241e+05 2024-05-08 20:12:25,208 INFO [main.py:798]
{rank 0/128} MD step = 184300 step time: 00:00:00.354417 Performance: 34.075 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:12:38,446 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 59.986 -30155 6574.6 -36730 -36730 0.00028573 7.6195e-05 0.00030478 2.9265e+05 2024-05-08 20:13:12,883 INFO [main.py:798]
{rank 0/128} MD step = 184400 step time: 00:00:00.413982 Performance: 34.076 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:13:28,791 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 59.988 -30319 6574.7 -36894 -36894 -0.00011429 0.00026668 0.0004905 2.928e+05 2024-05-08 20:14:00,498 INFO [main.py:798]
{rank 0/128} MD step = 184500 step time: 00:00:00.267297 Performance: 34.077 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:14:09,570 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 59.36 -30176 6505.9 -36681 -36681 8.5719e-05 0.00012382 0.00015239 2.9296e+05 2024-05-08 20:14:48,967 INFO [main.py:798]
{rank 0/128} MD step = 184600 step time: 00:00:00.325951 Performance: 34.078 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:15:01,470 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 59.163 -30308 6484.4 -36792 -36792 0.00027621 0.00015239 0.00030478 2.9315e+05 2024-05-08 20:15:37,558 INFO [main.py:798]
{rank 0/128} MD step = 184700 step time: 00:00:00.322433 Performance: 34.079 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:15:49,894 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 59.456 -30276 6516.4 -36792 -36792 3.8097e-05 0.00015239 0.00041907 2.9328e+05 2024-05-08 20:16:26,721 INFO [main.py:798]
{rank 0/128} MD step = 184800 step time: 00:00:00.363000 Performance: 34.080 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:16:44,568 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 59.086 -30239 6475.9 -36715 -36715 0.00023811 0.00024763 0.00025716 2.9346e+05 2024-05-08 20:17:19,785 INFO [main.py:798]
{rank 0/128} MD step = 184900 step time: 00:00:00.348041 Performance: 34.079 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:17:32,004 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 59.535 -30201 6525.1 -36726 -36726 0.00011429 0.00020954 0.00045717 2.9364e+05 2024-05-08 20:18:07,436 INFO [main.py:798]
{rank 0/128} MD step = 185000 step time: 00:00:00.313653 Performance: 34.080 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:18:33,262 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 59.645 -30195 6537.1 -36733 -36733 0.00013334 0.00016191 0.00030478 2.938e+05 2024-05-08 20:19:10,612 INFO [main.py:798]
{rank 0/128} MD step = 185100 step time: 00:00:00.399138 Performance: 34.075 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:19:27,972 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 60.235 -30033 6601.8 -36634 -36634 0.00019049 0.00016191 0.00030478 2.9397e+05 2024-05-08 20:20:03,682 INFO [main.py:798]
{rank 0/128} MD step = 185200 step time: 00:00:00.382069 Performance: 34.074 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:20:16,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185200 37040 60.782 -30032 6661.8 -36694 -36694 0.00024763 0.00034288 0.00032383 2.9416e+05 2024-05-08 20:20:49,202 INFO [main.py:798]
{rank 0/128} MD step = 185300 step time: 00:00:00.418639 Performance: 34.076 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:20:57,562 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 59.305 -30294 6499.9 -36794 -36794 5.7146e-05 0.00025716 0.00041907 2.9429e+05 2024-05-08 20:21:34,039 INFO [main.py:798]
{rank 0/128} MD step = 185400 step time: 00:00:00.353351 Performance: 34.078 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:21:46,624 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 59.287 -30220 6497.9 -36718 -36718 5.7146e-05 0.00040002 0.00032383 2.9448e+05 2024-05-08 20:22:22,154 INFO [main.py:798]
{rank 0/128} MD step = 185500 step time: 00:00:00.307426 Performance: 34.079 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:22:39,348 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 59.4 -30342 6510.3 -36853 -36853 0 0.00020954 0.00034288 2.9461e+05 2024-05-08 20:23:12,308 INFO [main.py:798]
{rank 0/128} MD step = 185600 step time: 00:00:00.405631 Performance: 34.080 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:23:24,668 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 59.771 -30215 6551 -36766 -36766 -3.8097e-05 0.00026668 0.00028097 2.9476e+05 2024-05-08 20:23:57,001 INFO [main.py:798]
{rank 0/128} MD step = 185700 step time: 00:00:00.375677 Performance: 34.082 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:24:08,258 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 60.796 -30147 6663.4 -36811 -36811 0.00016191 0.00022858 0.00034288 2.9496e+05 2024-05-08 20:24:42,429 INFO [main.py:798]
{rank 0/128} MD step = 185800 step time: 00:00:00.337115 Performance: 34.084 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:25:02,058 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 60.36 -30002 6615.5 -36618 -36618 0.00015239 0.00015239 0.00045717 2.9513e+05 2024-05-08 20:25:35,154 INFO [main.py:798]
{rank 0/128} MD step = 185900 step time: 00:00:00.368144 Performance: 34.083 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:25:59,538 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 59.319 -30407 6501.4 -36908 -36908 -5.7146e-05 0.00017144 0.00028573 2.9524e+05 2024-05-08 20:26:31,946 INFO [main.py:798]
{rank 0/128} MD step = 186000 step time: 00:00:00.357408 Performance: 34.081 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:26:52,827 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 60.293 -30333 6608.1 -36942 -36942 -1.4287e-05 0.00024763 0.00041907 2.9542e+05 2024-05-08 20:27:27,208 INFO [main.py:798]
{rank 0/128} MD step = 186100 step time: 00:00:00.341830 Performance: 34.079 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:27:37,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 60.284 -30236 6607.2 -36843 -36843 0.00022858 0.0001762 0.00020001 2.9559e+05 2024-05-08 20:28:08,666 INFO [main.py:798]
{rank 0/128} MD step = 186200 step time: 00:00:00.360434 Performance: 34.082 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:28:30,480 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 60.045 -30399 6581.1 -36980 -36980 -9.0481e-05 0.00025716 0.00040002 2.9575e+05 2024-05-08 20:29:05,817 INFO [main.py:798]
{rank 0/128} MD step = 186300 step time: 00:00:00.354935 Performance: 34.080 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:29:18,675 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 60.722 -30137 6655.2 -36792 -36792 0 0.0001762 0.0003905 2.9595e+05 2024-05-08 20:29:50,401 INFO [main.py:798]
{rank 0/128} MD step = 186400 step time: 00:00:00.303201 Performance: 34.082 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-08 20:30:00,069 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 59.649 -30312 6537.6 -36850 -36850 0.00024763 0.00025716 0.00040002 2.9608e+05 2024-05-08 20:30:34,036 INFO [main.py:798]
{rank 0/128} MD step = 186500 step time: 00:00:00.335791 Performance: 34.085 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:30:44,271 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 59.206 -30377 6489.1 -36866 -36866 0.00024763 0.00017144 0.00028573 2.9621e+05 2024-05-08 20:31:20,563 INFO [main.py:798]
{rank 0/128} MD step = 186600 step time: 00:00:00.395358 Performance: 34.086 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:31:34,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 61.024 -30189 6688.3 -36877 -36877 -0.00011429 0.00020954 0.00028573 2.9639e+05 2024-05-08 20:32:08,943 INFO [main.py:798]
{rank 0/128} MD step = 186700 step time: 00:00:00.303995 Performance: 34.087 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:32:25,322 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 60.746 -30129 6657.8 -36787 -36787 0.0003143 8.5719e-05 0.00041907 2.9658e+05 2024-05-08 20:32:59,971 INFO [main.py:798]
{rank 0/128} MD step = 186800 step time: 00:00:00.303264 Performance: 34.087 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:33:12,622 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 59.95 -30386 6570.6 -36957 -36957 0.00019049 -2.3811e-05 0.00049527 2.9671e+05 2024-05-08 20:33:43,142 INFO [main.py:798]
{rank 0/128} MD step = 186900 step time: 00:00:00.259655 Performance: 34.090 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:33:58,093 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 60.612 -30079 6643.2 -36722 -36722 0.00026668 0.00015239 0.00057146 2.9689e+05 2024-05-08 20:34:38,883 INFO [main.py:798]
{rank 0/128} MD step = 187000 step time: 00:00:00.306006 Performance: 34.088 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:34:54,873 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 60.351 -30178 6614.6 -36792 -36792 0.00017144 0.00014287 0.00049527 2.9706e+05 2024-05-08 20:35:26,372 INFO [main.py:798]
{rank 0/128} MD step = 187100 step time: 00:00:00.313184 Performance: 34.089 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:35:38,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 59.806 -30171 6554.9 -36726 -36726 0.00015239 0.00022858 0.00032383 2.9725e+05 2024-05-08 20:36:13,552 INFO [main.py:798]
{rank 0/128} MD step = 187200 step time: 00:00:00.315394 Performance: 34.090 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:36:24,197 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 59.857 -30288 6560.4 -36849 -36849 7.1433e-05 0.00024763 0.00032383 2.9739e+05 2024-05-08 20:37:01,461 INFO [main.py:798]
{rank 0/128} MD step = 187300 step time: 00:00:00.309027 Performance: 34.091 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:37:14,163 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 60.951 -30227 6680.4 -36907 -36907 0.00013334 0.00023097 0.00043812 2.9755e+05 2024-05-08 20:37:52,402 INFO [main.py:798]
{rank 0/128} MD step = 187400 step time: 00:00:00.309389 Performance: 34.091 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:38:05,744 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 60.14 -30230 6591.5 -36822 -36822 0.00013334 0.00012382 0.00038097 2.9772e+05 2024-05-08 20:38:46,299 INFO [main.py:798]
{rank 0/128} MD step = 187500 step time: 00:00:00.369129 Performance: 34.090 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:38:59,001 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 59.395 -30308 6509.8 -36817 -36817 0.00011429 0.00027621 0.00041907 2.9793e+05 2024-05-08 20:39:35,049 INFO [main.py:798]
{rank 0/128} MD step = 187600 step time: 00:00:00.458602 Performance: 34.091 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:39:42,949 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 60.422 -30145 6622.3 -36768 -36768 0.00019049 0.00022858 0.00056194 2.981e+05 2024-05-08 20:40:21,210 INFO [main.py:798]
{rank 0/128} MD step = 187700 step time: 00:00:00.318485 Performance: 34.092 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:40:43,501 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 59.478 -30265 6518.9 -36783 -36783 0.00030478 0.00032383 0.0003524 2.9828e+05 2024-05-08 20:41:17,455 INFO [main.py:798]
{rank 0/128} MD step = 187800 step time: 00:00:00.375637 Performance: 34.090 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:41:29,306 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 59.277 -30272 6496.9 -36769 -36769 0.00015239 0.00025716 0.00032383 2.9843e+05 2024-05-08 20:42:02,641 INFO [main.py:798]
{rank 0/128} MD step = 187900 step time: 00:00:00.321124 Performance: 34.092 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:42:14,762 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 59.837 -30330 6558.2 -36888 -36888 0.00020954 0.00020001 0.00027144 2.986e+05 2024-05-08 20:42:51,432 INFO [main.py:798]
{rank 0/128} MD step = 188000 step time: 00:00:00.328801 Performance: 34.093 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:43:02,024 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 60.164 -30404 6594.1 -36998 -36998 1.9049e-05 0.00022858 0.00026668 2.9876e+05 2024-05-08 20:43:35,219 INFO [main.py:798]
{rank 0/128} MD step = 188100 step time: 00:00:00.380652 Performance: 34.096 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:43:54,716 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 59.942 -30379 6569.7 -36949 -36949 -1.9049e-05 7.6195e-05 0.00053336 2.9888e+05 2024-05-08 20:44:28,772 INFO [main.py:798]
{rank 0/128} MD step = 188200 step time: 00:00:00.321686 Performance: 34.095 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:44:45,696 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 61.01 -30319 6686.8 -37006 -37006 0.00025716 0.00016191 0.00032383 2.9909e+05 2024-05-08 20:45:18,534 INFO [main.py:798]
{rank 0/128} MD step = 188300 step time: 00:00:00.358166 Performance: 34.095 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:45:48,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 59.759 -30419 6549.7 -36969 -36969 0.00014287 0.00021906 0.00030478 2.9925e+05 2024-05-08 20:46:23,403 INFO [main.py:798]
{rank 0/128} MD step = 188400 step time: 00:00:00.403460 Performance: 34.090 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:46:37,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188400 37680 59.787 -30279 6552.7 -36832 -36832 6.667e-05 0.0003143 0.00030478 2.9945e+05 2024-05-08 20:47:09,485 INFO [main.py:798]
{rank 0/128} MD step = 188500 step time: 00:00:00.330600 Performance: 34.091 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:47:23,638 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 60.056 -30352 6582.2 -36935 -36935 0.00029525 0.00015239 0.00045717 2.9959e+05 2024-05-08 20:47:57,565 INFO [main.py:798]
{rank 0/128} MD step = 188600 step time: 00:00:00.336696 Performance: 34.092 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:48:08,706 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 59.696 -30562 6542.8 -37105 -37105 0 0.00024763 0.00043812 2.9973e+05 2024-05-08 20:48:44,039 INFO [main.py:798]
{rank 0/128} MD step = 188700 step time: 00:00:00.354843 Performance: 34.094 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:48:56,270 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 58.777 -30502 6442 -36944 -36944 9.5243e-06 0.00034288 0.00024763 2.999e+05 2024-05-08 20:49:25,761 INFO [main.py:798]
{rank 0/128} MD step = 188800 step time: 00:00:00.321081 Performance: 34.097 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:49:36,744 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 59.759 -30579 6549.6 -37128 -37128 0.00011429 0.00013334 0.00045717 3.0005e+05 2024-05-08 20:50:11,185 INFO [main.py:798]
{rank 0/128} MD step = 188900 step time: 00:00:00.272514 Performance: 34.099 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:50:24,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188900 37780 60.102 -30384 6587.2 -36971 -36971 0.00027621 0.00020954 0.00041907 3.0025e+05 2024-05-08 20:50:57,447 INFO [main.py:798]
{rank 0/128} MD step = 189000 step time: 00:00:00.299948 Performance: 34.100 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:51:13,145 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 60.233 -30428 6601.6 -37029 -37029 0.00013334 0.00012382 0.00021906 3.0041e+05 2024-05-08 20:51:50,590 INFO [main.py:798]
{rank 0/128} MD step = 189100 step time: 00:00:00.330077 Performance: 34.100 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:52:02,604 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 59.356 -30448 6505.5 -36954 -36954 0.00022858 0.00019049 0.00026668 3.0058e+05 2024-05-08 20:52:36,057 INFO [main.py:798]
{rank 0/128} MD step = 189200 step time: 00:00:00.341577 Performance: 34.101 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-08 20:52:48,121 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 60.364 -30416 6615.9 -37031 -37031 0.00011429 0.00011429 0.00022858 3.0076e+05 2024-05-08 20:53:20,506 INFO [main.py:798]
{rank 0/128} MD step = 189300 step time: 00:00:00.294595 Performance: 34.104 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:53:31,850 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 59.613 -30479 6533.7 -37013 -37013 -3.8097e-05 0.00023811 0.00020954 3.0092e+05 2024-05-08 20:54:08,098 INFO [main.py:798]
{rank 0/128} MD step = 189400 step time: 00:00:00.355668 Performance: 34.105 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:54:21,100 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 59.512 -30512 6522.6 -37035 -37035 3.8097e-05 0.00020001 0.00036193 3.0109e+05 2024-05-08 20:54:52,149 INFO [main.py:798]
{rank 0/128} MD step = 189500 step time: 00:00:00.284911 Performance: 34.107 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:55:03,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 60.23 -30297 6601.3 -36898 -36898 0.00015239 7.6195e-05 0.00024763 3.0123e+05 2024-05-08 20:55:42,238 INFO [main.py:798]
{rank 0/128} MD step = 189600 step time: 00:00:00.335415 Performance: 34.107 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:55:54,182 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 59.723 -30399 6545.7 -36945 -36945 0.00024763 0.00027621 0.00030478 3.0137e+05 2024-05-08 20:56:30,562 INFO [main.py:798]
{rank 0/128} MD step = 189700 step time: 00:00:00.355177 Performance: 34.108 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:56:43,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 58.8 -30614 6444.6 -37059 -37059 0.00015239 0.00011429 0.00034288 3.0155e+05 2024-05-08 20:57:18,157 INFO [main.py:798]
{rank 0/128} MD step = 189800 step time: 00:00:00.335693 Performance: 34.109 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:57:31,672 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 59.569 -30514 6528.9 -37043 -37043 0.00016191 0.00024763 0.00041907 3.0171e+05 2024-05-08 20:58:01,942 INFO [main.py:798]
{rank 0/128} MD step = 189900 step time: 00:00:00.382158 Performance: 34.112 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:58:14,315 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 60.278 -30469 6606.5 -37076 -37076 0.00026668 0.00013334 0.00036193 3.0192e+05 2024-05-08 20:58:44,221 INFO [main.py:798]
{rank 0/128} MD step = 190000 step time: 00:00:00.287386 Performance: 34.115 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:59:09,351 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 60.411 -30214 6621.2 -36836 -36836 5.7146e-05 0.00041907 0.00057146 3.0212e+05 2024-05-08 20:59:43,738 INFO [main.py:798]
{rank 0/128} MD step = 190100 step time: 00:00:00.337160 Performance: 34.111 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 20:59:56,243 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 60.599 -30352 6641.7 -36994 -36994 0.00022858 0.00024763 0.00030478 3.0225e+05 2024-05-08 21:00:33,519 INFO [main.py:798]
{rank 0/128} MD step = 190200 step time: 00:00:00.371879 Performance: 34.112 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 21:00:46,821 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 60.807 -30167 6664.5 -36832 -36832 0.00019049 0.00028573 0.00036193 3.0246e+05 2024-05-08 21:01:20,690 INFO [main.py:798]
{rank 0/128} MD step = 190300 step time: 00:00:00.381767 Performance: 34.113 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 21:01:32,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190300 38060 60.732 -30182 6656.3 -36838 -36838 3.8097e-05 0.00027621 0.00038097 3.0263e+05 2024-05-08 21:02:07,314 INFO [main.py:798]
{rank 0/128} MD step = 190400 step time: 00:00:00.333824 Performance: 34.114 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 21:02:20,219 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 59.458 -30419 6516.7 -36936 -36936 3.8097e-05 0.00022858 0.00033335 3.028e+05 2024-05-08 21:02:53,481 INFO [main.py:798]
{rank 0/128} MD step = 190500 step time: 00:00:00.360770 Performance: 34.116 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 21:03:06,373 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 59.88 -30407 6562.9 -36970 -36970 0.0003524 0.00034288 0.00019049 3.0292e+05 2024-05-08 21:03:42,287 INFO [main.py:798]
{rank 0/128} MD step = 190600 step time: 00:00:00.322659 Performance: 34.117 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 21:03:59,505 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 59.535 -30442 6525.2 -36967 -36967 0.00016668 0.00022858 0.00015239 3.0311e+05 2024-05-08 21:04:45,770 INFO [main.py:798]
{rank 0/128} MD step = 190700 step time: 00:00:00.417716 Performance: 34.112 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 21:05:07,155 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 60.98 -30227 6683.4 -36911 -36911 0.00011429 0.00023335 0.00034288 3.0328e+05 2024-05-08 21:05:42,782 INFO [main.py:798]
{rank 0/128} MD step = 190800 step time: 00:00:00.346326 Performance: 34.110 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 21:05:54,974 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 59.822 -30346 6556.6 -36902 -36902 0.00018096 0.00024763 0.00036193 3.0347e+05 2024-05-08 21:06:29,138 INFO [main.py:798]
{rank 0/128} MD step = 190900 step time: 00:00:00.341234 Performance: 34.111 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 21:06:40,357 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 60.348 -30217 6614.2 -36831 -36831 0.00019049 0.00015239 0.00041907 3.0365e+05 2024-05-08 21:07:15,287 INFO [main.py:798]
{rank 0/128} MD step = 191000 step time: 00:00:00.438418 Performance: 34.113 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 21:07:29,978 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 60.125 -30353 6589.8 -36943 -36943 -0.00013334 0.00024763 0.00040002 3.0379e+05 2024-05-08 21:08:04,263 INFO [main.py:798]
{rank 0/128} MD step = 191100 step time: 00:00:00.382238 Performance: 34.114 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-08 21:08:16,477 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 60.11 -30318 6588.1 -36906 -36906 0.00020954 0.00026668 0.00034288 3.0394e+05 2024-05-08 21:08:50,503 INFO [main.py:798]
{rank 0/128} MD step = 191200 step time: 00:00:00.317956 Performance: 34.115 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 21:09:02,190 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 60.33 -30225 6612.2 -36837 -36837 3.8097e-05 0.00024763 0.00036193 3.0415e+05 2024-05-08 21:09:34,776 INFO [main.py:798]
{rank 0/128} MD step = 191300 step time: 00:00:00.341527 Performance: 34.117 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 21:09:51,745 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 60.26 -30236 6604.6 -36841 -36841 0.00023811 0.0003143 0.00028573 3.0429e+05 2024-05-08 21:10:27,340 INFO [main.py:798]
{rank 0/128} MD step = 191400 step time: 00:00:00.337532 Performance: 34.117 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 21:10:40,149 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 59.563 -30292 6528.2 -36820 -36820 -5.7146e-05 0.00017144 0.00032383 3.0446e+05 2024-05-08 21:11:11,196 INFO [main.py:798]
{rank 0/128} MD step = 191500 step time: 00:00:00.388742 Performance: 34.119 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-08 21:11:24,931 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 59.258 -30385 6494.7 -36880 -36880 0.00011429 0.00025716 0.00034288 3.0461e+05 2024-05-08 21:11:59,222 INFO [main.py:798]
{rank 0/128} MD step = 191600 step time: 00:00:00.389986 Performance: 34.120 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:12:11,808 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 59.605 -30381 6532.8 -36913 -36913 0.00015239 0.00024287 0.00028573 3.048e+05 2024-05-08 21:12:44,602 INFO [main.py:798]
{rank 0/128} MD step = 191700 step time: 00:00:00.326290 Performance: 34.122 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:13:03,857 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 58.82 -30486 6446.8 -36932 -36932 0.00019049 0.00017144 0.00029525 3.0496e+05 2024-05-08 21:13:36,620 INFO [main.py:798]
{rank 0/128} MD step = 191800 step time: 00:00:00.289158 Performance: 34.121 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:13:48,615 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 59.129 -30474 6480.6 -36955 -36955 0.00016668 0.00026668 0.0003524 3.0512e+05 2024-05-08 21:14:23,660 INFO [main.py:798]
{rank 0/128} MD step = 191900 step time: 00:00:00.337076 Performance: 34.123 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:14:37,571 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 60.434 -30357 6623.7 -36980 -36980 -2.3811e-05 0.0003143 0.00021906 3.0527e+05 2024-05-08 21:15:12,770 INFO [main.py:798]
{rank 0/128} MD step = 192000 step time: 00:00:00.331451 Performance: 34.123 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:15:24,986 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 60.073 -30371 6584 -36955 -36955 0.00022858 0.00020954 0.00036669 3.0546e+05 2024-05-08 21:15:57,518 INFO [main.py:798]
{rank 0/128} MD step = 192100 step time: 00:00:00.332987 Performance: 34.125 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:16:10,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192100 38420 60.161 -30324 6593.7 -36918 -36918 0.00017144 0.00022858 0.00024049 3.0559e+05 2024-05-08 21:16:45,548 INFO [main.py:798]
{rank 0/128} MD step = 192200 step time: 00:00:00.374550 Performance: 34.126 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:16:56,057 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 60.184 -30469 6596.3 -37065 -37065 0.00029049 0.00022858 0.00053336 3.0573e+05 2024-05-08 21:17:29,326 INFO [main.py:798]
{rank 0/128} MD step = 192300 step time: 00:00:00.298149 Performance: 34.129 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:17:40,152 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 58.909 -30509 6456.5 -36966 -36966 0.00028573 0.00015715 0.00029525 3.0593e+05 2024-05-08 21:18:16,996 INFO [main.py:798]
{rank 0/128} MD step = 192400 step time: 00:00:00.371330 Performance: 34.130 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:18:29,444 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 59.836 -30512 6558.1 -37071 -37071 7.6195e-05 0.00020954 0.00026668 3.0608e+05 2024-05-08 21:19:05,655 INFO [main.py:798]
{rank 0/128} MD step = 192500 step time: 00:00:00.400831 Performance: 34.130 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:19:15,201 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 60.374 -30359 6617.1 -36976 -36976 0.00023811 0.00027144 0.00026668 3.0628e+05 2024-05-08 21:19:50,853 INFO [main.py:798]
{rank 0/128} MD step = 192600 step time: 00:00:00.307904 Performance: 34.132 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:20:01,998 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 60.035 -30455 6579.9 -37035 -37035 2.3811e-05 0.00018096 0.00036193 3.0643e+05 2024-05-08 21:20:35,945 INFO [main.py:798]
{rank 0/128} MD step = 192700 step time: 00:00:00.374809 Performance: 34.134 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:20:47,435 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 59.372 -30574 6507.2 -37082 -37082 6.1908e-05 0.00018096 0.00030478 3.066e+05 2024-05-08 21:21:21,078 INFO [main.py:798]
{rank 0/128} MD step = 192800 step time: 00:00:00.308545 Performance: 34.136 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-08 21:21:31,533 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 60.186 -30488 6596.5 -37085 -37085 0.00020001 0.00012858 0.00034288 3.0676e+05 2024-05-08 21:22:06,500 INFO [main.py:798]
{rank 0/128} MD step = 192900 step time: 00:00:00.296846 Performance: 34.138 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:22:17,462 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 60.474 -30434 6628 -37062 -37062 0.00015239 3.8097e-05 0.00034288 3.0691e+05 2024-05-08 21:22:52,314 INFO [main.py:798]
{rank 0/128} MD step = 193000 step time: 00:00:00.373560 Performance: 34.140 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:23:03,059 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 60.865 -30394 6670.9 -37065 -37065 -2.8573e-05 0.00026668 0.00022858 3.0709e+05 2024-05-08 21:23:36,622 INFO [main.py:798]
{rank 0/128} MD step = 193100 step time: 00:00:00.304106 Performance: 34.142 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:23:49,165 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 60.286 -30374 6607.5 -36982 -36982 0.00020477 0.00013334 0.00038097 3.0724e+05 2024-05-08 21:24:25,327 INFO [main.py:798]
{rank 0/128} MD step = 193200 step time: 00:00:00.325343 Performance: 34.142 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:24:36,700 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 59.906 -30382 6565.8 -36948 -36948 -0.00015239 0.00014287 0.00041907 3.0742e+05 2024-05-08 21:25:12,180 INFO [main.py:798]
{rank 0/128} MD step = 193300 step time: 00:00:00.330084 Performance: 34.144 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:25:23,617 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 59.083 -30535 6475.6 -37010 -37010 -0.00022858 0.00026668 0.00027621 3.0759e+05 2024-05-08 21:25:56,981 INFO [main.py:798]
{rank 0/128} MD step = 193400 step time: 00:00:00.337878 Performance: 34.146 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:26:07,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 60.251 -30346 6603.6 -36950 -36950 6.667e-05 0.00027144 0.00034764 3.0777e+05 2024-05-08 21:26:43,382 INFO [main.py:798]
{rank 0/128} MD step = 193500 step time: 00:00:00.327608 Performance: 34.147 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:27:01,206 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 59.547 -30533 6526.4 -37059 -37059 0.00017144 0.00014287 0.00038097 3.0792e+05 2024-05-08 21:27:37,857 INFO [main.py:798]
{rank 0/128} MD step = 193600 step time: 00:00:00.356037 Performance: 34.146 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:27:48,760 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 60.335 -30410 6612.8 -37023 -37023 -1.9049e-05 0.00021906 0.00040002 3.0806e+05 2024-05-08 21:28:25,039 INFO [main.py:798]
{rank 0/128} MD step = 193700 step time: 00:00:00.353460 Performance: 34.147 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:28:49,612 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 59.638 -30477 6536.4 -37013 -37013 0.00026668 0.00019049 0.0003524 3.0823e+05 2024-05-08 21:29:22,140 INFO [main.py:798]
{rank 0/128} MD step = 193800 step time: 00:00:00.363825 Performance: 34.145 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:29:35,888 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 60.377 -30493 6617.4 -37111 -37111 0.00011429 0.00019049 0.00038097 3.0841e+05 2024-05-08 21:30:09,091 INFO [main.py:798]
{rank 0/128} MD step = 193900 step time: 00:00:00.399035 Performance: 34.146 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:30:20,092 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 60.37 -30429 6616.6 -37045 -37045 8.5719e-05 0.00015239 0.00027621 3.086e+05 2024-05-08 21:30:55,097 INFO [main.py:798]
{rank 0/128} MD step = 194000 step time: 00:00:00.417788 Performance: 34.148 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:31:07,533 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 59.816 -30529 6555.9 -37085 -37085 -0.0002262 0.00022858 0.00032383 3.0876e+05 2024-05-08 21:31:38,355 INFO [main.py:798]
{rank 0/128} MD step = 194100 step time: 00:00:00.369088 Performance: 34.150 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:31:48,860 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 59.792 -30562 6553.3 -37115 -37115 0.00020001 0.00026668 0.00030478 3.0898e+05 2024-05-08 21:32:26,138 INFO [main.py:798]
{rank 0/128} MD step = 194200 step time: 00:00:00.317951 Performance: 34.151 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:32:39,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 60.141 -30548 6591.5 -37139 -37139 -0.00026668 0.00016191 0.00050479 3.0913e+05 2024-05-08 21:33:14,931 INFO [main.py:798]
{rank 0/128} MD step = 194300 step time: 00:00:00.325232 Performance: 34.152 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:33:26,942 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 59.857 -30467 6560.4 -37028 -37028 -8.0957e-05 0.00011429 0.00041907 3.0931e+05 2024-05-08 21:33:58,318 INFO [main.py:798]
{rank 0/128} MD step = 194400 step time: 00:00:00.337966 Performance: 34.154 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 21:34:20,281 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 59.309 -30428 6500.4 -36928 -36928 0.00017144 0.00015239 0.00041907 3.0952e+05 2024-05-08 21:34:52,768 INFO [main.py:798]
{rank 0/128} MD step = 194500 step time: 00:00:00.362656 Performance: 34.153 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-08 21:35:03,133 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 60.567 -30338 6638.2 -36976 -36976 0 0.00020954 0.00036431 3.0967e+05 2024-05-08 21:35:37,504 INFO [main.py:798]
{rank 0/128} MD step = 194600 step time: 00:00:00.389826 Performance: 34.155 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 21:35:49,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194600 38920 59.287 -30455 6497.9 -36953 -36953 4.7622e-05 0.00015239 0.00040478 3.0982e+05 2024-05-08 21:36:23,074 INFO [main.py:798]
{rank 0/128} MD step = 194700 step time: 00:00:00.316111 Performance: 34.157 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 21:36:33,659 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 60.581 -30415 6639.8 -37055 -37055 7.6195e-05 0.00020954 0.00038097 3.0995e+05 2024-05-08 21:37:08,986 INFO [main.py:798]
{rank 0/128} MD step = 194800 step time: 00:00:00.368815 Performance: 34.158 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 21:37:26,057 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 60.07 -30425 6583.7 -37009 -37009 5.7146e-05 0.00019049 0.00043812 3.1013e+05 2024-05-08 21:37:59,640 INFO [main.py:798]
{rank 0/128} MD step = 194900 step time: 00:00:00.409909 Performance: 34.158 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 21:38:10,945 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 58.907 -30404 6456.2 -36860 -36860 8.81e-05 0.00020954 0.00026668 3.1027e+05 2024-05-08 21:38:41,228 INFO [main.py:798]
{rank 0/128} MD step = 195000 step time: 00:00:00.299157 Performance: 34.162 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 21:38:56,869 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 60.371 -30286 6616.7 -36903 -36903 -9.5243e-06 0.00023335 0.00032383 3.1043e+05 2024-05-08 21:39:25,202 INFO [main.py:798]
{rank 0/128} MD step = 195100 step time: 00:00:00.257885 Performance: 34.164 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:39:42,614 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 60.146 -30572 6592 -37164 -37164 -5.7146e-05 0.00029049 0.00026668 3.1054e+05 2024-05-08 21:40:19,104 INFO [main.py:798]
{rank 0/128} MD step = 195200 step time: 00:00:00.256755 Performance: 34.163 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-08 21:40:30,868 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 60.411 -30452 6621.1 -37073 -37073 0 0.00011429 0.00025716 3.1072e+05 2024-05-08 21:41:04,264 INFO [main.py:798]
{rank 0/128} MD step = 195300 step time: 00:00:00.260707 Performance: 34.165 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:41:20,911 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 60.42 -30293 6622.1 -36915 -36915 5.7146e-05 0.00020477 0.00045717 3.1091e+05 2024-05-08 21:41:54,226 INFO [main.py:798]
{rank 0/128} MD step = 195400 step time: 00:00:00.327141 Performance: 34.165 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:42:07,967 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 60.164 -30184 6594 -36778 -36778 7.6195e-05 0.00017144 0.00048574 3.1106e+05 2024-05-08 21:42:43,341 INFO [main.py:798]
{rank 0/128} MD step = 195500 step time: 00:00:00.259284 Performance: 34.165 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:43:00,712 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 59.72 -30335 6545.4 -36881 -36881 -3.8097e-05 0.00016668 0.00034288 3.1121e+05 2024-05-08 21:43:34,507 INFO [main.py:798]
{rank 0/128} MD step = 195600 step time: 00:00:00.283613 Performance: 34.165 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:43:46,590 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 59.695 -30399 6542.7 -36941 -36941 -0.00013334 -3.8097e-05 0.00028573 3.1138e+05 2024-05-08 21:44:20,406 INFO [main.py:798]
{rank 0/128} MD step = 195700 step time: 00:00:00.305010 Performance: 34.167 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:44:31,853 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 59.384 -30290 6508.5 -36798 -36798 1.9049e-05 0.00015239 0.00049527 3.1154e+05 2024-05-08 21:45:07,886 INFO [main.py:798]
{rank 0/128} MD step = 195800 step time: 00:00:00.260998 Performance: 34.168 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:45:19,314 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 60.549 -30322 6636.2 -36959 -36959 -9.5243e-06 0.00020954 0.00026668 3.1169e+05 2024-05-08 21:45:55,049 INFO [main.py:798]
{rank 0/128} MD step = 195900 step time: 00:00:00.345475 Performance: 34.169 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:46:06,314 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 60.562 -30205 6637.7 -36842 -36842 1.9049e-05 0.00023811 0.0003143 3.1187e+05 2024-05-08 21:46:41,752 INFO [main.py:798]
{rank 0/128} MD step = 196000 step time: 00:00:00.333654 Performance: 34.170 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:46:54,593 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 60.034 -30462 6579.8 -37042 -37042 3.8097e-05 0.00038097 0.00040955 3.1203e+05 2024-05-08 21:47:31,358 INFO [main.py:798]
{rank 0/128} MD step = 196100 step time: 00:00:00.319607 Performance: 34.171 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-08 21:47:43,524 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 60.113 -30420 6588.4 -37009 -37009 0.00019049 0.00038097 0.00047622 3.1219e+05 2024-05-08 21:48:17,614 INFO [main.py:798]
{rank 0/128} MD step = 196200 step time: 00:00:00.280287 Performance: 34.172 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:48:30,344 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 59.682 -30437 6541.3 -36978 -36978 3.8097e-05 0.00036193 0.00045717 3.1237e+05 2024-05-08 21:49:07,781 INFO [main.py:798]
{rank 0/128} MD step = 196300 step time: 00:00:00.301388 Performance: 34.172 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:49:20,066 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 59.754 -30408 6549.1 -36957 -36957 0.00019049 0.00020954 0.00026668 3.1253e+05 2024-05-08 21:49:56,664 INFO [main.py:798]
{rank 0/128} MD step = 196400 step time: 00:00:00.341698 Performance: 34.173 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:50:12,766 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 60.163 -30309 6593.9 -36903 -36903 0.00019049 0.00024763 0.00041907 3.1269e+05 2024-05-08 21:50:47,865 INFO [main.py:798]
{rank 0/128} MD step = 196500 step time: 00:00:00.344242 Performance: 34.173 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:51:00,449 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 60.185 -30357 6596.4 -36953 -36953 9.5243e-05 0.00013334 0.0003524 3.1285e+05 2024-05-08 21:51:28,759 INFO [main.py:798]
{rank 0/128} MD step = 196600 step time: 00:00:00.279462 Performance: 34.176 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:51:38,900 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 59.279 -30451 6497 -36948 -36948 -0.00015239 0.00022858 0.00040002 3.1304e+05 2024-05-08 21:52:14,442 INFO [main.py:798]
{rank 0/128} MD step = 196700 step time: 00:00:00.337080 Performance: 34.178 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:52:25,227 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 60.291 -30364 6607.9 -36972 -36972 0.00011429 0.00025716 0.00030478 3.1319e+05 2024-05-08 21:53:03,766 INFO [main.py:798]
{rank 0/128} MD step = 196800 step time: 00:00:00.360460 Performance: 34.178 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:53:11,484 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 59.471 -30429 6518.1 -36947 -36947 -1.9049e-05 0.00019049 0.00032383 3.1331e+05 2024-05-08 21:53:49,186 INFO [main.py:798]
{rank 0/128} MD step = 196900 step time: 00:00:00.291833 Performance: 34.180 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:54:05,347 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 59.11 -30492 6478.5 -36970 -36970 -0.00013334 3.8097e-05 0.00041907 3.1349e+05 2024-05-08 21:54:41,096 INFO [main.py:798]
{rank 0/128} MD step = 197000 step time: 00:00:00.304614 Performance: 34.179 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:54:51,610 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 59.764 -30443 6550.2 -36993 -36993 -0.00014287 0.00022858 0.00048574 3.1365e+05 2024-05-08 21:55:28,719 INFO [main.py:798]
{rank 0/128} MD step = 197100 step time: 00:00:00.337081 Performance: 34.180 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:55:39,972 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 59.585 -30403 6530.6 -36934 -36934 0.00030478 0.00022858 0.00030478 3.1384e+05 2024-05-08 21:56:12,270 INFO [main.py:798]
{rank 0/128} MD step = 197200 step time: 00:00:00.318402 Performance: 34.183 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:56:22,725 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 60.367 -30523 6616.3 -37139 -37139 -7.6195e-05 0.00020954 0.00033335 3.1393e+05 2024-05-08 21:56:59,020 INFO [main.py:798]
{rank 0/128} MD step = 197300 step time: 00:00:00.377700 Performance: 34.184 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:57:10,524 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 58.876 -30448 6452.9 -36901 -36901 3.8097e-05 0.00024763 0.00049527 3.1413e+05 2024-05-08 21:57:46,992 INFO [main.py:798]
{rank 0/128} MD step = 197400 step time: 00:00:00.387890 Performance: 34.185 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:58:01,395 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 60.528 -30401 6634 -37035 -37035 0.00010477 0.00032383 0.00043336 3.143e+05 2024-05-08 21:58:37,006 INFO [main.py:798]
{rank 0/128} MD step = 197500 step time: 00:00:00.323811 Performance: 34.185 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:58:49,604 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 59.315 -30513 6501 -37014 -37014 0.00018096 0.00022858 0.00036193 3.1448e+05 2024-05-08 21:59:24,147 INFO [main.py:798]
{rank 0/128} MD step = 197600 step time: 00:00:00.368852 Performance: 34.186 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 21:59:36,697 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 59.738 -30402 6547.4 -36949 -36949 -1.9049e-05 0.00015001 0.00045717 3.1462e+05 2024-05-08 22:00:09,624 INFO [main.py:798]
{rank 0/128} MD step = 197700 step time: 00:00:00.301266 Performance: 34.188 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:00:22,032 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 59.363 -30417 6506.2 -36923 -36923 -5.7146e-05 0.00011429 0.00041907 3.148e+05 2024-05-08 22:01:03,162 INFO [main.py:798]
{rank 0/128} MD step = 197800 step time: 00:00:00.300808 Performance: 34.187 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:01:28,804 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 59.759 -30401 6549.6 -36951 -36951 -0.00028097 0.00032383 0.00041907 3.1496e+05 2024-05-08 22:02:04,608 INFO [main.py:798]
{rank 0/128} MD step = 197900 step time: 00:00:00.322231 Performance: 34.183 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:02:19,143 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 60.352 -30244 6614.7 -36859 -36859 1.9049e-05 0.00027621 0.00015239 3.1514e+05 2024-05-08 22:02:51,530 INFO [main.py:798]
{rank 0/128} MD step = 198000 step time: 00:00:00.336062 Performance: 34.184 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:03:00,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 60.44 -30416 6624.3 -37040 -37040 -5.2384e-05 0.00020954 0.0003524 3.1528e+05 2024-05-08 22:03:38,851 INFO [main.py:798]
{rank 0/128} MD step = 198100 step time: 00:00:00.273196 Performance: 34.186 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:03:51,968 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 59.405 -30409 6510.9 -36919 -36919 0.00013334 0.00028573 0.00040002 3.1546e+05 2024-05-08 22:04:28,063 INFO [main.py:798]
{rank 0/128} MD step = 198200 step time: 00:00:00.268138 Performance: 34.186 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:04:39,746 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 59.287 -30520 6497.9 -37018 -37018 0.00015239 0.00020954 0.00036193 3.1562e+05 2024-05-08 22:05:15,700 INFO [main.py:798]
{rank 0/128} MD step = 198300 step time: 00:00:00.324650 Performance: 34.187 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:05:29,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 60.251 -30321 6603.6 -36924 -36924 -3.8097e-05 0.00020954 0.00030478 3.1582e+05 2024-05-08 22:06:05,381 INFO [main.py:798]
{rank 0/128} MD step = 198400 step time: 00:00:00.343520 Performance: 34.187 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:06:27,155 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 60.651 -30323 6647.5 -36970 -36970 0.00022858 0.00021906 0.00024763 3.1595e+05 2024-05-08 22:06:59,175 INFO [main.py:798]
{rank 0/128} MD step = 198500 step time: 00:00:00.340644 Performance: 34.186 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:07:12,546 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 60.721 -30288 6655.1 -36943 -36943 0.00011429 0.00013334 0.00045717 3.1615e+05 2024-05-08 22:07:46,107 INFO [main.py:798]
{rank 0/128} MD step = 198600 step time: 00:00:00.347285 Performance: 34.187 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:08:04,717 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 60.712 -30193 6654.2 -36847 -36847 0.00013334 0.00011429 0.00044526 3.1635e+05 2024-05-08 22:08:40,261 INFO [main.py:798]
{rank 0/128} MD step = 198700 step time: 00:00:00.348606 Performance: 34.186 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:09:01,015 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 60.787 -30174 6662.4 -36836 -36836 1.9049e-05 0.00018096 0.00026668 3.1648e+05 2024-05-08 22:09:37,322 INFO [main.py:798]
{rank 0/128} MD step = 198800 step time: 00:00:00.395417 Performance: 34.184 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:09:49,610 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 59.007 -30407 6467.2 -36875 -36875 0.00011429 0.00025716 0.00024763 3.1663e+05 2024-05-08 22:10:26,041 INFO [main.py:798]
{rank 0/128} MD step = 198900 step time: 00:00:00.366445 Performance: 34.185 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:10:41,275 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 59.752 -30427 6548.9 -36976 -36976 0.00038097 0.00020954 0.00021906 3.1679e+05 2024-05-08 22:11:15,100 INFO [main.py:798]
{rank 0/128} MD step = 199000 step time: 00:00:00.324216 Performance: 34.185 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:11:29,739 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 60.062 -30215 6582.8 -36798 -36798 0.00020954 0.00027621 0.00036193 3.17e+05 2024-05-08 22:12:05,288 INFO [main.py:798]
{rank 0/128} MD step = 199100 step time: 00:00:00.334936 Performance: 34.185 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:12:17,451 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 59.318 -30395 6501.4 -36896 -36896 -9.5243e-05 5.7146e-05 0.00019049 3.1717e+05 2024-05-08 22:12:50,420 INFO [main.py:798]
{rank 0/128} MD step = 199200 step time: 00:00:00.393728 Performance: 34.187 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-08 22:13:01,867 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 60.034 -30166 6579.8 -36746 -36746 3.8097e-05 0.00028573 0.00038097 3.1735e+05 2024-05-08 22:13:36,332 INFO [main.py:798]
{rank 0/128} MD step = 199300 step time: 00:00:00.386978 Performance: 34.189 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:13:46,387 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 59.982 -30379 6574.1 -36953 -36953 -7.6195e-05 0.00028573 0.00032383 3.1753e+05 2024-05-08 22:14:21,035 INFO [main.py:798]
{rank 0/128} MD step = 199400 step time: 00:00:00.384468 Performance: 34.191 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:14:32,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 60.204 -30246 6598.4 -36844 -36844 0.00022858 0.00022858 0.00030478 3.177e+05 2024-05-08 22:15:02,929 INFO [main.py:798]
{rank 0/128} MD step = 199500 step time: 00:00:00.308520 Performance: 34.194 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:15:16,026 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 60.26 -30191 6604.6 -36795 -36795 0.00012858 0.00024763 0.00036193 3.1788e+05 2024-05-08 22:15:45,004 INFO [main.py:798]
{rank 0/128} MD step = 199600 step time: 00:00:00.299529 Performance: 34.196 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:16:06,996 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 59.894 -30307 6564.5 -36872 -36872 0 0.00023811 0.00041907 3.1805e+05 2024-05-08 22:16:41,592 INFO [main.py:798]
{rank 0/128} MD step = 199700 step time: 00:00:00.363812 Performance: 34.194 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:16:58,398 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 60.398 -30233 6619.7 -36853 -36853 1.9049e-05 0.00020954 0.00048574 3.1821e+05 2024-05-08 22:17:29,011 INFO [main.py:798]
{rank 0/128} MD step = 199800 step time: 00:00:00.346405 Performance: 34.195 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:17:42,254 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 60.145 -30330 6591.9 -36921 -36921 1.9049e-05 0.00028573 0.00036669 3.1835e+05 2024-05-08 22:18:16,950 INFO [main.py:798]
{rank 0/128} MD step = 199900 step time: 00:00:00.339306 Performance: 34.196 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:18:28,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 59.776 -30340 6551.6 -36892 -36892 3.8097e-05 0.00015239 0.00044764 3.1851e+05 2024-05-08 22:19:03,599 INFO [main.py:798]
{rank 0/128} MD step = 200000 step time: 00:00:00.357646 Performance: 34.198 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:19:14,619 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 59.818 -30381 6556.1 -36937 -36937 -5.7146e-05 0.00019049 0.00034288 3.1866e+05 2024-05-08 22:19:44,834 INFO [main.py:798]
{rank 0/128} MD step = 200100 step time: 00:00:00.269770 Performance: 34.201 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:19:58,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 59.436 -30314 6514.3 -36828 -36828 4.7622e-06 0.00026668 0.00030478 3.1882e+05 2024-05-08 22:20:36,828 INFO [main.py:798]
{rank 0/128} MD step = 200200 step time: 00:00:00.286520 Performance: 34.200 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:20:55,125 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 60.029 -30419 6579.2 -36998 -36998 0.00013334 0.00019049 0.00039526 3.1898e+05 2024-05-08 22:21:33,288 INFO [main.py:798]
{rank 0/128} MD step = 200300 step time: 00:00:01.597559 Performance: 34.198 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:21:46,409 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 60.452 -30124 6625.6 -36750 -36750 -0.00019049 0.00020001 0.00020954 3.1918e+05 2024-05-08 22:22:21,401 INFO [main.py:798]
{rank 0/128} MD step = 200400 step time: 00:00:00.333910 Performance: 34.199 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:22:42,917 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 60.441 -30260 6624.5 -36884 -36884 5.7146e-05 0.00019049 0.00040002 3.1929e+05 2024-05-08 22:23:13,601 INFO [main.py:798]
{rank 0/128} MD step = 200500 step time: 00:00:00.306119 Performance: 34.199 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:23:24,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 59.901 -30212 6565.2 -36777 -36777 0.00020954 0.00022858 0.00040002 3.1948e+05 2024-05-08 22:23:57,627 INFO [main.py:798]
{rank 0/128} MD step = 200600 step time: 00:00:00.341085 Performance: 34.201 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:24:10,454 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 59.648 -30297 6537.5 -36834 -36834 -1.9049e-05 0.00022858 0.00027621 3.1964e+05 2024-05-08 22:24:44,235 INFO [main.py:798]
{rank 0/128} MD step = 200700 step time: 00:00:00.366282 Performance: 34.202 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:25:09,603 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 60.368 -30252 6616.4 -36869 -36869 1.9049e-05 0.00034288 0.00036193 3.1977e+05 2024-05-08 22:25:44,597 INFO [main.py:798]
{rank 0/128} MD step = 200800 step time: 00:00:00.422207 Performance: 34.199 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:25:58,016 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 60.406 -30131 6620.6 -36752 -36752 -0.00011429 0.00019049 0.00034288 3.1996e+05 2024-05-08 22:26:30,625 INFO [main.py:798]
{rank 0/128} MD step = 200900 step time: 00:00:00.364017 Performance: 34.200 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:26:44,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200900 40180 60.195 -30166 6597.5 -36763 -36763 0.00011429 0.00021906 0.00034288 3.2011e+05 2024-05-08 22:27:14,978 INFO [main.py:798]
{rank 0/128} MD step = 201000 step time: 00:00:00.395888 Performance: 34.202 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:27:57,026 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 60.162 -30195 6593.8 -36789 -36789 0.00025716 0.00017144 0.00030478 3.2027e+05 2024-05-08 22:28:28,720 INFO [main.py:798]
{rank 0/128} MD step = 201100 step time: 00:00:00.289374 Performance: 34.195 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:28:43,194 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 60.067 -30277 6583.4 -36861 -36861 -3.8097e-05 0.0002143 0.00038097 3.2047e+05 2024-05-08 22:29:15,980 INFO [main.py:798]
{rank 0/128} MD step = 201200 step time: 00:00:00.304476 Performance: 34.196 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:29:31,033 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 59.886 -30311 6563.6 -36874 -36874 -2.8573e-05 0.00022858 0.0003905 3.2062e+05 2024-05-08 22:30:11,545 INFO [main.py:798]
{rank 0/128} MD step = 201300 step time: 00:00:00.275891 Performance: 34.194 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:30:27,888 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 58.327 -30403 6392.7 -36795 -36795 -7.6195e-05 0.00020001 0.00030478 3.2084e+05 2024-05-08 22:31:02,252 INFO [main.py:798]
{rank 0/128} MD step = 201400 step time: 00:00:00.278633 Performance: 34.194 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:31:14,529 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 60.43 -30266 6623.2 -36889 -36889 -3.8097e-05 0.00022382 0.00024763 3.2098e+05 2024-05-08 22:31:48,424 INFO [main.py:798]
{rank 0/128} MD step = 201500 step time: 00:00:00.297906 Performance: 34.195 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:32:02,669 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 59.097 -30426 6477.1 -36903 -36903 6.667e-05 0.00023811 0.00045717 3.2114e+05 2024-05-08 22:32:37,669 INFO [main.py:798]
{rank 0/128} MD step = 201600 step time: 00:00:00.272851 Performance: 34.196 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:32:48,562 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 60.546 -30347 6635.9 -36983 -36983 -0.00015239 0.00019049 0.00043812 3.213e+05 2024-05-08 22:33:25,135 INFO [main.py:798]
{rank 0/128} MD step = 201700 step time: 00:00:00.376959 Performance: 34.197 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:33:39,859 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 59.524 -30317 6523.9 -36841 -36841 9.5243e-05 0.00017144 0.00049527 3.215e+05 2024-05-08 22:34:15,365 INFO [main.py:798]
{rank 0/128} MD step = 201800 step time: 00:00:00.356849 Performance: 34.197 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:34:26,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 59.805 -30380 6554.7 -36935 -36935 -0.00011429 0.00028573 0.00032383 3.2163e+05 2024-05-08 22:35:01,732 INFO [main.py:798]
{rank 0/128} MD step = 201900 step time: 00:00:00.297680 Performance: 34.198 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:35:15,649 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 60.291 -30376 6607.9 -36984 -36984 0.00011429 0.00029525 0.00021906 3.2182e+05 2024-05-08 22:35:49,838 INFO [main.py:798]
{rank 0/128} MD step = 202000 step time: 00:00:00.318691 Performance: 34.199 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:36:02,669 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 58.048 -30565 6362.2 -36927 -36927 0.00020001 0.00019049 0.00041907 3.2197e+05 2024-05-08 22:36:35,784 INFO [main.py:798]
{rank 0/128} MD step = 202100 step time: 00:00:00.298874 Performance: 34.201 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:36:47,532 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 59.68 -30231 6541 -36772 -36772 0.00022858 0.00013334 0.00041907 3.2215e+05 2024-05-08 22:37:25,342 INFO [main.py:798]
{rank 0/128} MD step = 202200 step time: 00:00:00.360241 Performance: 34.201 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:37:36,615 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 58.73 -30225 6436.9 -36662 -36662 4.286e-05 0.00027621 0.00057146 3.2234e+05 2024-05-08 22:38:10,048 INFO [main.py:798]
{rank 0/128} MD step = 202300 step time: 00:00:00.341264 Performance: 34.203 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:38:21,331 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 60.161 -30156 6593.8 -36750 -36750 -4.7622e-05 0.00019049 0.00043812 3.2252e+05 2024-05-08 22:38:54,630 INFO [main.py:798]
{rank 0/128} MD step = 202400 step time: 00:00:00.306258 Performance: 34.205 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 22:39:05,043 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 59.692 -30267 6542.3 -36810 -36810 9.5243e-05 0.00026668 0.00030478 3.2266e+05 2024-05-08 22:39:36,818 INFO [main.py:798]
{rank 0/128} MD step = 202500 step time: 00:00:00.299414 Performance: 34.208 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-08 22:39:48,015 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 59.896 -30191 6564.7 -36755 -36755 5.7146e-05 0.00033335 0.0003524 3.2284e+05 2024-05-08 22:40:24,919 INFO [main.py:798]
{rank 0/128} MD step = 202600 step time: 00:00:00.355699 Performance: 34.208 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-08 22:40:39,408 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 60.499 -30097 6630.8 -36728 -36728 -1.9049e-05 0.00026192 0.00037145 3.2303e+05 2024-05-08 22:41:12,243 INFO [main.py:798]
{rank 0/128} MD step = 202700 step time: 00:00:00.321764 Performance: 34.210 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-08 22:41:25,904 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 60.029 -30101 6579.3 -36680 -36680 1.9049e-05 0.00028573 0.00037621 3.2319e+05 2024-05-08 22:42:00,095 INFO [main.py:798]
{rank 0/128} MD step = 202800 step time: 00:00:00.271538 Performance: 34.210 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-08 22:42:11,784 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 59.617 -30089 6534.1 -36623 -36623 0.00013334 0.00015239 0.00057146 3.2335e+05 2024-05-08 22:42:48,795 INFO [main.py:798]
{rank 0/128} MD step = 202900 step time: 00:00:00.298069 Performance: 34.211 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-08 22:43:01,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 59.627 -30198 6535.2 -36733 -36733 0.00013334 0.00045717 0.00032383 3.2351e+05 2024-05-08 22:43:38,280 INFO [main.py:798]
{rank 0/128} MD step = 203000 step time: 00:00:00.394479 Performance: 34.211 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-08 22:43:50,186 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 59.232 -30273 6491.9 -36765 -36765 0.00020954 0.00028573 0.00030478 3.2368e+05 2024-05-08 22:44:23,583 INFO [main.py:798]
{rank 0/128} MD step = 203100 step time: 00:00:00.346505 Performance: 34.213 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:44:36,502 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 60.42 -29971 6622.1 -36593 -36593 0 0.00022858 0.00060956 3.2386e+05 2024-05-08 22:45:08,650 INFO [main.py:798]
{rank 0/128} MD step = 203200 step time: 00:00:00.330122 Performance: 34.215 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:45:19,174 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 61.032 -29952 6689.2 -36641 -36641 6.1908e-05 4.7622e-05 0.00043812 3.2401e+05 2024-05-08 22:45:55,873 INFO [main.py:798]
{rank 0/128} MD step = 203300 step time: 00:00:00.288532 Performance: 34.216 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:46:08,496 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 59.461 -30188 6517 -36705 -36705 0.00020954 0.00020954 0.00038097 3.2415e+05 2024-05-08 22:46:45,041 INFO [main.py:798]
{rank 0/128} MD step = 203400 step time: 00:00:00.312870 Performance: 34.216 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:46:56,214 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 59.513 -30128 6522.7 -36651 -36651 0.00023811 0.0003143 0.00040955 3.2433e+05 2024-05-08 22:47:31,853 INFO [main.py:798]
{rank 0/128} MD step = 203500 step time: 00:00:00.366386 Performance: 34.218 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:47:45,711 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 59.576 -29986 6529.6 -36515 -36515 0.00019049 0.00032383 0.00043336 3.2448e+05 2024-05-08 22:48:18,525 INFO [main.py:798]
{rank 0/128} MD step = 203600 step time: 00:00:00.357048 Performance: 34.219 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:48:33,049 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 60.434 -30032 6623.6 -36655 -36655 0.00030478 0.00030478 0.00032383 3.2466e+05 2024-05-08 22:49:09,429 INFO [main.py:798]
{rank 0/128} MD step = 203700 step time: 00:00:00.330100 Performance: 34.219 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:49:21,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 61.197 -29878 6707.2 -36585 -36585 0.00011429 0.00028573 0.00030002 3.2481e+05 2024-05-08 22:49:53,859 INFO [main.py:798]
{rank 0/128} MD step = 203800 step time: 00:00:00.307309 Performance: 34.221 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:50:05,649 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 61.267 -29913 6715 -36628 -36628 0.0003143 0.00017144 0.00032383 3.2499e+05 2024-05-08 22:50:41,254 INFO [main.py:798]
{rank 0/128} MD step = 203900 step time: 00:00:00.332636 Performance: 34.222 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:50:54,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203900 40780 60.289 -30165 6607.7 -36773 -36773 0.00012382 0.00025716 0.00014287 3.2516e+05 2024-05-08 22:51:29,709 INFO [main.py:798]
{rank 0/128} MD step = 204000 step time: 00:00:00.341070 Performance: 34.223 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-08 22:51:41,634 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 60.158 -30075 6593.4 -36668 -36668 0.00015239 0.00027144 0.00028573 3.2533e+05 2024-05-08 22:52:14,213 INFO [main.py:798]
{rank 0/128} MD step = 204100 step time: 00:00:00.334148 Performance: 34.225 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:52:25,832 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 60.059 -30037 6582.5 -36619 -36619 9.5243e-05 0.00043812 0.00045717 3.2552e+05 2024-05-08 22:53:01,278 INFO [main.py:798]
{rank 0/128} MD step = 204200 step time: 00:00:00.314937 Performance: 34.226 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:53:12,950 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 59.997 -30156 6575.8 -36731 -36731 0.00013334 0.00016191 0.00032383 3.2566e+05 2024-05-08 22:53:47,768 INFO [main.py:798]
{rank 0/128} MD step = 204300 step time: 00:00:00.254670 Performance: 34.227 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:54:01,256 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 60.588 -29862 6640.5 -36503 -36503 0.00012858 0.00026668 0.00040955 3.2585e+05 2024-05-08 22:54:37,019 INFO [main.py:798]
{rank 0/128} MD step = 204400 step time: 00:00:00.412996 Performance: 34.227 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:54:45,776 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 59.714 -30104 6544.7 -36649 -36649 0.00013334 0.00020954 0.00043812 3.2601e+05 2024-05-08 22:55:23,185 INFO [main.py:798]
{rank 0/128} MD step = 204500 step time: 00:00:00.387481 Performance: 34.229 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:55:33,722 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 59.716 -30101 6544.9 -36646 -36646 0.00026668 0.00016191 0.0003524 3.2615e+05 2024-05-08 22:56:06,090 INFO [main.py:798]
{rank 0/128} MD step = 204600 step time: 00:00:00.347936 Performance: 34.231 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:56:17,752 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 60.444 -30047 6624.7 -36672 -36672 7.6195e-05 0.00015239 0.00022858 3.2634e+05 2024-05-08 22:56:52,559 INFO [main.py:798]
{rank 0/128} MD step = 204700 step time: 00:00:00.367570 Performance: 34.233 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:57:04,122 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 60.428 -30052 6622.9 -36675 -36675 0.00029525 0.00021906 0.00022858 3.2647e+05 2024-05-08 22:57:35,240 INFO [main.py:798]
{rank 0/128} MD step = 204800 step time: 00:00:00.333178 Performance: 34.235 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:57:58,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 59.881 -30231 6563.1 -36794 -36794 7.6195e-05 0.00018096 0.00041907 3.2664e+05 2024-05-08 22:58:28,312 INFO [main.py:798]
{rank 0/128} MD step = 204900 step time: 00:00:00.348546 Performance: 34.234 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:58:38,516 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 59.486 -30136 6519.7 -36656 -36656 0.00019049 0.00022858 0.00040955 3.2683e+05 2024-05-08 22:59:13,889 INFO [main.py:798]
{rank 0/128} MD step = 205000 step time: 00:00:00.308708 Performance: 34.236 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 22:59:27,681 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 60.127 -30126 6590 -36716 -36716 -7.6195e-05 0.00027621 0.00026668 3.2699e+05 2024-05-08 23:00:01,918 INFO [main.py:798]
{rank 0/128} MD step = 205100 step time: 00:00:00.328118 Performance: 34.237 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 23:00:16,725 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 60.627 -29864 6644.8 -36508 -36508 0.00029764 0.00018096 0.00019049 3.2717e+05 2024-05-08 23:00:48,772 INFO [main.py:798]
{rank 0/128} MD step = 205200 step time: 00:00:00.302781 Performance: 34.238 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 23:01:02,748 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 59.431 -30144 6513.7 -36658 -36658 0.00026668 0.00026668 0.00030478 3.2729e+05 2024-05-08 23:01:37,040 INFO [main.py:798]
{rank 0/128} MD step = 205300 step time: 00:00:00.284433 Performance: 34.239 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 23:01:49,913 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 60.224 -29952 6600.6 -36552 -36552 7.6195e-05 0.0003524 0.00034288 3.2749e+05 2024-05-08 23:02:25,774 INFO [main.py:798]
{rank 0/128} MD step = 205400 step time: 00:00:00.327531 Performance: 34.239 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-08 23:02:37,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205400 41080 60.371 -30074 6616.8 -36691 -36691 0.00017144 0.00024763 0.00053336 3.2762e+05 2024-05-08 23:03:12,276 INFO [main.py:798]
{rank 0/128} MD step = 205500 step time: 00:00:01.190114 Performance: 34.241 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:03:24,839 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 60.357 -30054 6615.2 -36669 -36669 0.00023335 0.00026668 0.00024287 3.2781e+05 2024-05-08 23:03:57,568 INFO [main.py:798]
{rank 0/128} MD step = 205600 step time: 00:00:00.323181 Performance: 34.242 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:04:09,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 60.955 -30039 6680.7 -36720 -36720 0.00024763 0.00021906 0.00043812 3.2794e+05 2024-05-08 23:04:44,002 INFO [main.py:798]
{rank 0/128} MD step = 205700 step time: 00:00:00.315888 Performance: 34.244 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:04:57,554 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 60.006 -30087 6576.7 -36664 -36664 1.9049e-05 0.00019049 0.00038097 3.2811e+05 2024-05-08 23:05:34,912 INFO [main.py:798]
{rank 0/128} MD step = 205800 step time: 00:00:00.362776 Performance: 34.244 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:05:48,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205800 41160 60.115 -30184 6588.6 -36773 -36773 0.00010477 0.00032383 0.00040002 3.2828e+05 2024-05-08 23:06:23,467 INFO [main.py:798]
{rank 0/128} MD step = 205900 step time: 00:00:00.349652 Performance: 34.244 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:06:41,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205900 41180 59.74 -30298 6547.5 -36845 -36845 0.00026668 0.00028573 0.00040002 3.2842e+05 2024-05-08 23:07:12,625 INFO [main.py:798]
{rank 0/128} MD step = 206000 step time: 00:00:00.366058 Performance: 34.245 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:07:24,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 60.483 -30257 6629 -36886 -36886 0.00013334 0.00027621 0.00030478 3.2856e+05 2024-05-08 23:07:57,993 INFO [main.py:798]
{rank 0/128} MD step = 206100 step time: 00:00:00.289799 Performance: 34.246 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:08:17,694 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 59.573 -30093 6529.3 -36622 -36622 0.00015239 0.00026668 0.00024763 3.2877e+05 2024-05-08 23:08:47,307 INFO [main.py:798]
{rank 0/128} MD step = 206200 step time: 00:00:00.335480 Performance: 34.247 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:09:03,180 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 60.238 -30027 6602.1 -36629 -36629 0.00019049 0.00022858 0.00030478 3.2894e+05 2024-05-08 23:09:36,704 INFO [main.py:798]
{rank 0/128} MD step = 206300 step time: 00:00:00.325862 Performance: 34.247 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:09:50,185 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 59.811 -30205 6555.4 -36761 -36761 0.00020001 0.00017144 0.00024763 3.291e+05 2024-05-08 23:10:24,089 INFO [main.py:798]
{rank 0/128} MD step = 206400 step time: 00:00:00.359376 Performance: 34.248 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:10:37,689 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 59.607 -30274 6533 -36807 -36807 0.00026668 0.00026668 0.00041907 3.2925e+05 2024-05-08 23:11:09,996 INFO [main.py:798]
{rank 0/128} MD step = 206500 step time: 00:00:00.301073 Performance: 34.250 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:11:22,591 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 59.239 -30257 6492.7 -36750 -36750 0.00017144 0.00016191 0.00030478 3.294e+05 2024-05-08 23:12:07,445 INFO [main.py:798]
{rank 0/128} MD step = 206600 step time: 00:00:00.310168 Performance: 34.247 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:12:18,952 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 60.723 -30147 6655.3 -36803 -36803 9.5243e-05 0.00034288 0.00040002 3.2956e+05 2024-05-08 23:12:54,243 INFO [main.py:798]
{rank 0/128} MD step = 206700 step time: 00:00:00.327951 Performance: 34.248 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:13:07,260 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 59.523 -30282 6523.8 -36806 -36806 0.00023811 0.00020001 0.00032859 3.2973e+05 2024-05-08 23:13:43,280 INFO [main.py:798]
{rank 0/128} MD step = 206800 step time: 00:00:00.376837 Performance: 34.249 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:14:03,458 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 59.969 -30308 6572.7 -36881 -36881 0.00011429 0.00029525 0.00053336 3.299e+05 2024-05-08 23:14:36,635 INFO [main.py:798]
{rank 0/128} MD step = 206900 step time: 00:00:00.337945 Performance: 34.248 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:14:48,699 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 59.255 -30230 6494.5 -36725 -36725 0.00019049 0.00038097 0.00028573 3.3009e+05 2024-05-08 23:15:20,892 INFO [main.py:798]
{rank 0/128} MD step = 207000 step time: 00:00:00.298943 Performance: 34.250 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:15:33,117 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 60.757 -30100 6659 -36759 -36759 0.00026668 0.00030954 0.00022382 3.3023e+05 2024-05-08 23:16:08,354 INFO [main.py:798]
{rank 0/128} MD step = 207100 step time: 00:00:00.271574 Performance: 34.251 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:16:21,276 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 59.542 -30217 6525.9 -36742 -36742 0.00046669 0.0002143 0.00029525 3.3045e+05 2024-05-08 23:16:58,842 INFO [main.py:798]
{rank 0/128} MD step = 207200 step time: 00:00:00.298173 Performance: 34.251 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:17:09,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207200 41440 60.098 -30142 6586.9 -36729 -36729 0.00019049 0.00030478 0.00049527 3.3059e+05 2024-05-08 23:17:45,202 INFO [main.py:798]
{rank 0/128} MD step = 207300 step time: 00:00:00.379818 Performance: 34.252 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:17:58,162 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 59.662 -30234 6539 -36773 -36773 0.00023811 0.00029525 0.00034288 3.3075e+05 2024-05-08 23:18:33,019 INFO [main.py:798]
{rank 0/128} MD step = 207400 step time: 00:00:00.363718 Performance: 34.253 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:18:46,433 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 59.786 -30284 6552.6 -36836 -36836 3.8097e-05 0.00024763 0.00041907 3.3095e+05 2024-05-08 23:19:17,017 INFO [main.py:798]
{rank 0/128} MD step = 207500 step time: 00:00:00.303596 Performance: 34.255 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:19:31,795 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 59.675 -30515 6540.4 -37055 -37055 0.00026192 0.00022858 0.00024763 3.3105e+05 2024-05-08 23:20:06,439 INFO [main.py:798]
{rank 0/128} MD step = 207600 step time: 00:00:00.331324 Performance: 34.256 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:20:18,399 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 59.973 -30324 6573.1 -36897 -36897 0.00019049 0.00026668 0.00049527 3.3128e+05 2024-05-08 23:20:53,769 INFO [main.py:798]
{rank 0/128} MD step = 207700 step time: 00:00:00.371573 Performance: 34.257 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:21:08,446 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 59.89 -30338 6564 -36902 -36902 0.00015239 0.00030478 0.00038097 3.3146e+05 2024-05-08 23:21:46,241 INFO [main.py:798]
{rank 0/128} MD step = 207800 step time: 00:00:00.348840 Performance: 34.256 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:21:59,782 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 60.504 -30137 6631.3 -36768 -36768 0.00017144 0.00032383 0.00028573 3.3162e+05 2024-05-08 23:22:33,755 INFO [main.py:798]
{rank 0/128} MD step = 207900 step time: 00:00:00.415786 Performance: 34.257 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-08 23:22:45,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 59.788 -30163 6552.8 -36715 -36715 0.00027621 0.00026668 0.00043812 3.3179e+05 2024-05-08 23:23:16,484 INFO [main.py:798]
{rank 0/128} MD step = 208000 step time: 00:00:00.288742 Performance: 34.259 ns/day 0.701 hours/ns 1.983 steps/s 2024-05-08 23:23:29,296 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 60.199 -30161 6597.9 -36759 -36759 0.00024763 0.00034288 0.00041907 3.3192e+05 2024-05-08 23:24:03,945 INFO [main.py:798]
{rank 0/128} MD step = 208100 step time: 00:00:00.334091 Performance: 34.260 ns/day 0.701 hours/ns 1.983 steps/s 2024-05-08 23:24:16,758 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 59.868 -30231 6561.6 -36793 -36793 0.00028573 0.00024763 0.00043812 3.3211e+05 2024-05-08 23:24:48,777 INFO [main.py:798]
{rank 0/128} MD step = 208200 step time: 00:00:00.330541 Performance: 34.262 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:24:59,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 60.382 -30087 6618 -36705 -36705 0.00022858 0.00023811 0.00041907 3.3227e+05 2024-05-08 23:25:33,001 INFO [main.py:798]
{rank 0/128} MD step = 208300 step time: 00:00:00.317103 Performance: 34.264 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:25:43,781 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 60.086 -30239 6585.5 -36825 -36825 0.00022858 0.00015239 0.00041907 3.3243e+05 2024-05-08 23:26:22,881 INFO [main.py:798]
{rank 0/128} MD step = 208400 step time: 00:00:00.271997 Performance: 34.264 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:26:34,310 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 59.954 -30272 6571 -36843 -36843 0.00025716 0.00034288 0.00022858 3.3261e+05 2024-05-08 23:27:11,782 INFO [main.py:798]
{rank 0/128} MD step = 208500 step time: 00:00:00.293162 Performance: 34.265 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:27:30,617 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 60.059 -30074 6582.5 -36657 -36657 0.00014287 0.00037145 0.00025716 3.3279e+05 2024-05-08 23:28:04,487 INFO [main.py:798]
{rank 0/128} MD step = 208600 step time: 00:00:00.321100 Performance: 34.264 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:28:28,912 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 60.097 -30180 6586.8 -36767 -36767 0.00020954 0.00016191 0.00040002 3.3295e+05 2024-05-08 23:29:01,468 INFO [main.py:798]
{rank 0/128} MD step = 208700 step time: 00:00:00.286333 Performance: 34.262 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:29:15,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 60.442 -30292 6624.5 -36916 -36916 0.00014287 0.00024763 0.00043812 3.3306e+05 2024-05-08 23:29:49,929 INFO [main.py:798]
{rank 0/128} MD step = 208800 step time: 00:00:00.285466 Performance: 34.263 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:30:01,586 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 59.553 -30345 6527 -36872 -36872 0.00025716 0.00014763 0.00038097 3.3325e+05 2024-05-08 23:30:38,000 INFO [main.py:798]
{rank 0/128} MD step = 208900 step time: 00:00:00.327827 Performance: 34.263 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:30:49,451 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 59.895 -30184 6564.6 -36749 -36749 0.00022858 0.00022858 0.00047622 3.3343e+05 2024-05-08 23:31:26,183 INFO [main.py:798]
{rank 0/128} MD step = 209000 step time: 00:00:00.379758 Performance: 34.264 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:31:44,630 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 59.827 -30338 6557.1 -36895 -36895 0.00024763 0.00016668 0.00030478 3.3356e+05 2024-05-08 23:32:15,582 INFO [main.py:798]
{rank 0/128} MD step = 209100 step time: 00:00:00.270510 Performance: 34.265 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:32:27,033 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 60.334 -30162 6612.7 -36774 -36774 0.00026668 0.00019049 0.00051908 3.3377e+05 2024-05-08 23:33:03,213 INFO [main.py:798]
{rank 0/128} MD step = 209200 step time: 00:00:00.310089 Performance: 34.265 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:33:24,046 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 59.977 -30432 6573.6 -37006 -37006 0.00022858 0.00043812 0.00035716 3.339e+05 2024-05-08 23:34:02,195 INFO [main.py:798]
{rank 0/128} MD step = 209300 step time: 00:00:00.377020 Performance: 34.263 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:34:13,995 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 59.799 -30102 6554.1 -36656 -36656 0.00027144 0.00026668 0.00034288 3.3412e+05 2024-05-08 23:34:47,782 INFO [main.py:798]
{rank 0/128} MD step = 209400 step time: 00:00:00.355636 Performance: 34.264 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:35:06,180 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 59.968 -30095 6572.5 -36668 -36668 0.00011429 0.00011429 0.00050479 3.3429e+05 2024-05-08 23:35:40,526 INFO [main.py:798]
{rank 0/128} MD step = 209500 step time: 00:00:00.424205 Performance: 34.263 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:35:51,415 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 60.125 -30102 6589.8 -36692 -36692 0.00014287 0.0002524 0.00035716 3.3444e+05 2024-05-08 23:36:22,045 INFO [main.py:798]
{rank 0/128} MD step = 209600 step time: 00:00:00.381498 Performance: 34.266 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:36:33,454 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 60.133 -30196 6590.6 -36787 -36787 0.00041907 0.00029525 0.00045717 3.3459e+05 2024-05-08 23:37:07,735 INFO [main.py:798]
{rank 0/128} MD step = 209700 step time: 00:00:00.292548 Performance: 34.268 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:37:20,149 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 60.087 -30319 6585.6 -36904 -36904 0.00022858 0.00030478 0.00038097 3.3473e+05 2024-05-08 23:38:06,712 INFO [main.py:798]
{rank 0/128} MD step = 209800 step time: 00:00:00.875866 Performance: 34.265 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:38:18,132 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 59.875 -30144 6562.4 -36707 -36707 0.00015239 0.00026668 0.00034288 3.3492e+05 2024-05-08 23:38:49,769 INFO [main.py:798]
{rank 0/128} MD step = 209900 step time: 00:00:00.300685 Performance: 34.268 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:39:04,675 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 59.907 -30161 6565.9 -36727 -36727 0.00040002 0.00013334 0.00036193 3.3509e+05 2024-05-08 23:39:35,588 INFO [main.py:798]
{rank 0/128} MD step = 210000 step time: 00:00:00.294498 Performance: 34.269 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:39:47,660 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 60.7 -30295 6652.8 -36948 -36948 0.00022858 0.00023335 0.00045717 3.352e+05 2024-05-08 23:40:20,860 INFO [main.py:798]
{rank 0/128} MD step = 210100 step time: 00:00:00.279932 Performance: 34.271 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:40:40,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 59.61 -30451 6533.4 -36985 -36985 0.00020954 0.00045717 0.00045717 3.3539e+05 2024-05-08 23:41:13,908 INFO [main.py:798]
{rank 0/128} MD step = 210200 step time: 00:00:00.359422 Performance: 34.270 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:41:24,276 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 60.556 -30294 6637 -36931 -36931 0.00022858 0.0003524 0.0003143 3.3556e+05 2024-05-08 23:42:01,060 INFO [main.py:798]
{rank 0/128} MD step = 210300 step time: 00:00:00.358656 Performance: 34.271 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:42:11,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 59.596 -30322 6531.8 -36853 -36853 0.00010477 0.00025716 0.00023811 3.3577e+05 2024-05-08 23:42:42,944 INFO [main.py:798]
{rank 0/128} MD step = 210400 step time: 00:00:00.316113 Performance: 34.274 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:42:55,974 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 59.234 -30384 6492.1 -36877 -36877 0.00022382 0.00030478 0.00034288 3.359e+05 2024-05-08 23:43:33,241 INFO [main.py:798]
{rank 0/128} MD step = 210500 step time: 00:00:00.295018 Performance: 34.274 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-08 23:43:44,573 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 59.146 -30270 6482.5 -36752 -36752 0.00043812 9.5243e-05 0.00041907 3.3606e+05 2024-05-08 23:44:19,846 INFO [main.py:798]
{rank 0/128} MD step = 210600 step time: 00:00:00.389086 Performance: 34.275 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:44:28,098 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 60.045 -30355 6581 -36936 -36936 0.00037145 -0.00017144 0.00040955 3.3621e+05 2024-05-08 23:45:04,720 INFO [main.py:798]
{rank 0/128} MD step = 210700 step time: 00:00:00.321990 Performance: 34.277 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:45:18,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210700 42140 60.269 -30370 6605.6 -36975 -36975 0.00026668 0.00022858 0.00047622 3.3641e+05 2024-05-08 23:45:50,879 INFO [main.py:798]
{rank 0/128} MD step = 210800 step time: 00:00:00.403159 Performance: 34.278 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:46:05,689 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 60.222 -30143 6600.4 -36744 -36744 0.00022858 0.00028573 0.00038097 3.3658e+05 2024-05-08 23:46:39,614 INFO [main.py:798]
{rank 0/128} MD step = 210900 step time: 00:00:00.311083 Performance: 34.279 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:46:52,657 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 60.685 -30337 6651.2 -36988 -36988 0.00015239 5.7146e-05 0.00041907 3.3667e+05 2024-05-08 23:47:26,745 INFO [main.py:798]
{rank 0/128} MD step = 211000 step time: 00:00:00.381315 Performance: 34.280 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:47:51,501 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 60.071 -30327 6583.9 -36911 -36911 0.00024763 0.00017144 0.00036193 3.3683e+05 2024-05-08 23:48:26,693 INFO [main.py:798]
{rank 0/128} MD step = 211100 step time: 00:00:00.344198 Performance: 34.277 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:48:41,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 59.394 -30347 6509.6 -36857 -36857 0.00028573 0.00034288 0.00040002 3.3701e+05 2024-05-08 23:49:13,286 INFO [main.py:798]
{rank 0/128} MD step = 211200 step time: 00:00:00.323636 Performance: 34.278 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:49:24,316 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 59.382 -30325 6508.4 -36834 -36834 0.00022858 9.5243e-05 0.00047622 3.3719e+05 2024-05-08 23:49:59,156 INFO [main.py:798]
{rank 0/128} MD step = 211300 step time: 00:00:00.297759 Performance: 34.279 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:50:10,709 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 59.697 -30252 6542.8 -36795 -36795 0.00034288 0.00038097 0.00026668 3.3736e+05 2024-05-08 23:50:42,836 INFO [main.py:798]
{rank 0/128} MD step = 211400 step time: 00:00:00.338309 Performance: 34.281 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:50:56,199 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 60.219 -30307 6600.1 -36907 -36907 0.00025716 0.00018096 0.00032383 3.375e+05 2024-05-08 23:51:26,409 INFO [main.py:798]
{rank 0/128} MD step = 211500 step time: 00:00:00.364133 Performance: 34.284 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:51:38,692 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 59.682 -30377 6541.2 -36918 -36918 0.00011429 0.00022858 0.00045717 3.3768e+05 2024-05-08 23:52:12,626 INFO [main.py:798]
{rank 0/128} MD step = 211600 step time: 00:00:00.308439 Performance: 34.285 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:52:25,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 59.655 -30524 6538.3 -37063 -37063 0.0003143 0.00015239 0.00042383 3.378e+05 2024-05-08 23:53:02,737 INFO [main.py:798]
{rank 0/128} MD step = 211700 step time: 00:00:00.361694 Performance: 34.285 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:53:14,328 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 60.223 -30391 6600.5 -36992 -36992 0.00017144 0.00026668 0.00024763 3.3795e+05 2024-05-08 23:53:50,292 INFO [main.py:798]
{rank 0/128} MD step = 211800 step time: 00:00:00.371736 Performance: 34.286 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:54:02,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 59.813 -30247 6555.6 -36803 -36803 0.00024763 3.8097e-05 0.00034288 3.3814e+05 2024-05-08 23:54:38,910 INFO [main.py:798]
{rank 0/128} MD step = 211900 step time: 00:00:00.373201 Performance: 34.287 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:54:51,678 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 59.531 -30412 6524.7 -36937 -36937 0.00017144 0.00024763 0.00051431 3.3829e+05 2024-05-08 23:55:22,756 INFO [main.py:798]
{rank 0/128} MD step = 212000 step time: 00:00:00.298571 Performance: 34.289 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:55:35,644 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 60.026 -30517 6578.9 -37096 -37096 0.00020954 0.00020954 0.00030478 3.3841e+05 2024-05-08 23:56:15,176 INFO [main.py:798]
{rank 0/128} MD step = 212100 step time: 00:00:00.373508 Performance: 34.288 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:56:26,320 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 60.061 -30255 6582.8 -36837 -36837 0.00019049 0.00016191 0.00028573 3.386e+05 2024-05-08 23:56:58,317 INFO [main.py:798]
{rank 0/128} MD step = 212200 step time: 00:00:00.333012 Performance: 34.290 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:57:10,609 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 60.251 -30404 6603.5 -37007 -37007 0.00015239 0.00024763 0.00045717 3.3872e+05 2024-05-08 23:57:46,319 INFO [main.py:798]
{rank 0/128} MD step = 212300 step time: 00:00:00.343528 Performance: 34.291 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-08 23:57:57,258 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 60.168 -30443 6594.5 -37037 -37037 0.00016191 0.00011429 0.00038097 3.3887e+05 2024-05-08 23:58:33,024 INFO [main.py:798]
{rank 0/128} MD step = 212400 step time: 00:00:00.360320 Performance: 34.292 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 23:58:42,592 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 60.452 -30419 6625.6 -37044 -37044 1.4287e-05 0.00025716 0.00049527 3.3902e+05 2024-05-08 23:59:17,016 INFO [main.py:798]
{rank 0/128} MD step = 212500 step time: 00:00:00.328449 Performance: 34.294 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-08 23:59:27,875 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 60.081 -30381 6584.9 -36966 -36966 0.00022858 0.00037145 0.00034288 3.3917e+05 2024-05-09 00:00:02,651 INFO [main.py:798]
{rank 0/128} MD step = 212600 step time: 00:00:00.295231 Performance: 34.296 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:00:34,281 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 59.7 -30271 6543.1 -36814 -36814 0.00024763 0.0001262 0.00030002 3.3935e+05 2024-05-09 00:01:08,621 INFO [main.py:798]
{rank 0/128} MD step = 212700 step time: 00:00:00.326826 Performance: 34.291 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 00:01:20,560 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 61.011 -30096 6686.8 -36783 -36783 0.00026668 0.00020954 0.00038097 3.395e+05 2024-05-09 00:01:54,972 INFO [main.py:798]
{rank 0/128} MD step = 212800 step time: 00:00:00.305674 Performance: 34.292 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:02:12,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212800 42560 60.08 -30237 6584.9 -36822 -36822 0.00026668 0.00026668 0.00036193 3.3963e+05 2024-05-09 00:02:49,297 INFO [main.py:798]
{rank 0/128} MD step = 212900 step time: 00:00:00.360731 Performance: 34.291 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 00:03:04,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212900 42580 59.247 -30349 6493.6 -36842 -36842 0.00020001 0.0003143 0.00036193 3.3982e+05 2024-05-09 00:03:39,098 INFO [main.py:798]
{rank 0/128} MD step = 213000 step time: 00:00:01.592989 Performance: 34.291 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 00:03:50,002 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 59.705 -30366 6543.7 -36910 -36910 0.00030478 0.00028573 0.00038097 3.3996e+05 2024-05-09 00:04:34,412 INFO [main.py:798]
{rank 0/128} MD step = 213100 step time: 00:00:00.332680 Performance: 34.290 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 00:04:45,892 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 60.342 -30341 6613.5 -36954 -36954 0.00030478 0.00024763 0.00032383 3.4014e+05 2024-05-09 00:05:22,916 INFO [main.py:798]
{rank 0/128} MD step = 213200 step time: 00:00:00.361936 Performance: 34.290 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 00:05:33,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213200 42640 60.482 -30229 6629 -36858 -36858 0.00030478 0.00019049 0.00026192 3.4034e+05 2024-05-09 00:06:09,833 INFO [main.py:798]
{rank 0/128} MD step = 213300 step time: 00:00:00.374225 Performance: 34.291 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 00:06:23,151 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 59.42 -30503 6512.5 -37015 -37015 0.00026668 0.00036669 0.0004286 3.4049e+05 2024-05-09 00:06:58,988 INFO [main.py:798]
{rank 0/128} MD step = 213400 step time: 00:00:00.376969 Performance: 34.292 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 00:07:09,297 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 60.942 -30206 6679.4 -36886 -36886 0.00026668 -0.00019525 0.00045717 3.4065e+05 2024-05-09 00:07:41,248 INFO [main.py:798]
{rank 0/128} MD step = 213500 step time: 00:00:00.349726 Performance: 34.294 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:07:54,503 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 59.959 -30228 6571.5 -36800 -36800 0.00022858 0.00032383 0.0003524 3.4082e+05 2024-05-09 00:08:29,026 INFO [main.py:798]
{rank 0/128} MD step = 213600 step time: 00:00:00.402621 Performance: 34.295 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:08:42,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213600 42720 60.027 -30315 6579 -36894 -36894 0.0003143 0.00030478 0.00036193 3.4096e+05 2024-05-09 00:09:17,346 INFO [main.py:798]
{rank 0/128} MD step = 213700 step time: 00:00:00.355026 Performance: 34.296 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:09:28,331 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 59.951 -30458 6570.7 -37029 -37029 0.00032383 0.00015239 0.00022858 3.4111e+05 2024-05-09 00:10:01,809 INFO [main.py:798]
{rank 0/128} MD step = 213800 step time: 00:00:00.386813 Performance: 34.298 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:10:12,555 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 59.619 -30382 6534.3 -36916 -36916 0.00028573 0.00040002 0.00030478 3.4127e+05 2024-05-09 00:10:42,950 INFO [main.py:798]
{rank 0/128} MD step = 213900 step time: 00:00:00.369565 Performance: 34.301 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:11:02,392 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 59.494 -30442 6520.6 -36962 -36962 0.00026668 7.6195e-05 0.00026668 3.4143e+05 2024-05-09 00:11:32,972 INFO [main.py:798]
{rank 0/128} MD step = 214000 step time: 00:00:00.269887 Performance: 34.301 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:11:54,193 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 60.717 -30259 6654.7 -36914 -36914 0.00036193 0.00026668 0.00043336 3.416e+05 2024-05-09 00:12:25,290 INFO [main.py:798]
{rank 0/128} MD step = 214100 step time: 00:00:00.294527 Performance: 34.300 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:12:38,101 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 60.326 -30317 6611.9 -36929 -36929 0.00020954 0.00024763 0.00034288 3.4176e+05 2024-05-09 00:13:13,542 INFO [main.py:798]
{rank 0/128} MD step = 214200 step time: 00:00:00.383844 Performance: 34.301 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:13:25,078 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 60.186 -30369 6596.5 -36966 -36966 0.0003524 0.00030478 0.00038097 3.419e+05 2024-05-09 00:14:01,429 INFO [main.py:798]
{rank 0/128} MD step = 214300 step time: 00:00:00.412873 Performance: 34.302 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:14:11,916 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 59.715 -30449 6544.9 -36993 -36993 0.00028573 0.00022858 0.00041907 3.4208e+05 2024-05-09 00:14:47,300 INFO [main.py:798]
{rank 0/128} MD step = 214400 step time: 00:00:00.330315 Performance: 34.303 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:14:59,563 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 60.006 -30330 6576.7 -36907 -36907 0.00020001 0.00020954 0.00045717 3.4227e+05 2024-05-09 00:15:35,101 INFO [main.py:798]
{rank 0/128} MD step = 214500 step time: 00:00:00.330463 Performance: 34.304 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:15:43,140 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 60.034 -30155 6579.8 -36735 -36735 0.00027621 0.00021906 0.00021906 3.4248e+05 2024-05-09 00:16:23,267 INFO [main.py:798]
{rank 0/128} MD step = 214600 step time: 00:00:00.354316 Performance: 34.304 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:16:35,336 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 60.014 -30378 6577.6 -36955 -36955 0.00015239 7.6195e-05 0.00051431 3.4261e+05 2024-05-09 00:17:11,243 INFO [main.py:798]
{rank 0/128} MD step = 214700 step time: 00:00:00.324798 Performance: 34.305 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:17:22,182 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 60.491 -30160 6629.9 -36790 -36790 0.00026668 0.00016191 0.00026668 3.4278e+05 2024-05-09 00:17:54,198 INFO [main.py:798]
{rank 0/128} MD step = 214800 step time: 00:00:00.317744 Performance: 34.308 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:18:08,310 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 59.699 -30253 6543 -36796 -36796 0.00020954 0.00030478 0.00033335 3.4297e+05 2024-05-09 00:18:40,984 INFO [main.py:798]
{rank 0/128} MD step = 214900 step time: 00:00:00.348185 Performance: 34.309 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:18:52,165 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 59.503 -30306 6521.6 -36828 -36828 -3.8097e-05 0.00041907 0.0004286 3.4314e+05 2024-05-09 00:19:27,460 INFO [main.py:798]
{rank 0/128} MD step = 215000 step time: 00:00:00.310854 Performance: 34.310 ns/day 0.700 hours/ns 1.986 steps/s 2024-05-09 00:19:38,380 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 59.725 -30374 6545.9 -36920 -36920 0.00033811 0.00019049 0.00032383 3.4328e+05 2024-05-09 00:20:15,375 INFO [main.py:798]
{rank 0/128} MD step = 215100 step time: 00:00:00.301085 Performance: 34.311 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:20:26,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215100 43020 59.496 -30314 6520.9 -36835 -36835 0.00022858 0.00026668 0.00051431 3.4345e+05 2024-05-09 00:21:02,035 INFO [main.py:798]
{rank 0/128} MD step = 215200 step time: 00:00:00.378231 Performance: 34.312 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:21:28,280 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 59.263 -30322 6495.3 -36817 -36817 0.00013334 0.00028573 0.00029525 3.436e+05 2024-05-09 00:22:01,335 INFO [main.py:798]
{rank 0/128} MD step = 215300 step time: 00:00:00.364411 Performance: 34.309 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 00:22:12,632 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 60.595 -30217 6641.3 -36859 -36859 0.00040955 0.00045717 0.00034288 3.438e+05 2024-05-09 00:22:45,061 INFO [main.py:798]
{rank 0/128} MD step = 215400 step time: 00:00:00.354638 Performance: 34.311 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:22:59,307 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 60.175 -30372 6595.3 -36967 -36967 0.00030478 0.00024763 0.00032383 3.4392e+05 2024-05-09 00:23:30,084 INFO [main.py:798]
{rank 0/128} MD step = 215500 step time: 00:00:00.348879 Performance: 34.313 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:23:47,046 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 59.745 -30378 6548.1 -36926 -36926 0.00028573 0.00015239 0.00052384 3.441e+05 2024-05-09 00:24:25,569 INFO [main.py:798]
{rank 0/128} MD step = 215600 step time: 00:00:00.372822 Performance: 34.311 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:24:36,482 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 60.106 -30326 6587.7 -36914 -36914 0.00017144 0.00023811 0.00050479 3.4426e+05 2024-05-09 00:25:09,152 INFO [main.py:798]
{rank 0/128} MD step = 215700 step time: 00:00:00.333936 Performance: 34.313 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:25:20,957 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 60.701 -30245 6652.9 -36898 -36898 0.00026668 0.00026668 0.00014287 3.4446e+05 2024-05-09 00:25:55,587 INFO [main.py:798]
{rank 0/128} MD step = 215800 step time: 00:00:00.283874 Performance: 34.315 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:26:09,544 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 59.686 -30310 6541.7 -36852 -36852 0.0003143 0.00033811 0.00028573 3.4463e+05 2024-05-09 00:26:40,542 INFO [main.py:798]
{rank 0/128} MD step = 215900 step time: 00:00:00.380381 Performance: 34.316 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:26:50,906 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 59.962 -30348 6571.9 -36920 -36920 0.00036193 0.00030478 0.00027621 3.4478e+05 2024-05-09 00:27:26,835 INFO [main.py:798]
{rank 0/128} MD step = 216000 step time: 00:00:00.376185 Performance: 34.318 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:27:39,388 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 59.485 -30276 6519.7 -36796 -36796 0.00030478 0.00026668 0.00038097 3.4496e+05 2024-05-09 00:28:14,220 INFO [main.py:798]
{rank 0/128} MD step = 216100 step time: 00:00:00.378823 Performance: 34.319 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:28:26,173 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 60.481 -30193 6628.8 -36822 -36822 0.00020954 0.00024763 0.00030478 3.4511e+05 2024-05-09 00:28:59,980 INFO [main.py:798]
{rank 0/128} MD step = 216200 step time: 00:00:00.355830 Performance: 34.320 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:29:11,283 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 59.729 -30264 6546.4 -36810 -36810 0.00029049 0.00025716 0.00024763 3.4529e+05 2024-05-09 00:29:46,416 INFO [main.py:798]
{rank 0/128} MD step = 216300 step time: 00:00:00.379109 Performance: 34.321 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:29:59,325 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 59.847 -30310 6559.3 -36869 -36869 0.00038097 0.00028573 0.00027621 3.4546e+05 2024-05-09 00:30:32,731 INFO [main.py:798]
{rank 0/128} MD step = 216400 step time: 00:00:00.342416 Performance: 34.322 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:30:45,021 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 60.042 -30353 6580.7 -36933 -36933 0.00032383 0.00029525 0.00032383 3.456e+05 2024-05-09 00:31:20,548 INFO [main.py:798]
{rank 0/128} MD step = 216500 step time: 00:00:00.414377 Performance: 34.323 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:31:32,962 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 59.228 -30322 6491.4 -36813 -36813 0.00038097 0.00013334 0.00046669 3.4581e+05 2024-05-09 00:32:08,381 INFO [main.py:798]
{rank 0/128} MD step = 216600 step time: 00:00:00.377819 Performance: 34.324 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:32:22,191 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 60.693 -30248 6652.1 -36901 -36901 0.00029525 0.00028573 0.00045717 3.4595e+05 2024-05-09 00:32:54,334 INFO [main.py:798]
{rank 0/128} MD step = 216700 step time: 00:00:00.360170 Performance: 34.325 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:33:04,930 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 59.717 -30432 6545 -36977 -36977 0.0002143 0.00028573 0.00040002 3.461e+05 2024-05-09 00:33:39,444 INFO [main.py:798]
{rank 0/128} MD step = 216800 step time: 00:00:00.345533 Performance: 34.327 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:33:53,882 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 59.723 -30386 6545.7 -36931 -36931 0.00022858 0.00010001 0.00040002 3.4627e+05 2024-05-09 00:34:26,633 INFO [main.py:798]
{rank 0/128} MD step = 216900 step time: 00:00:00.349932 Performance: 34.328 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:35:08,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216900 43380 60.403 -30206 6620.3 -36826 -36826 0.00011429 0.00030478 0.00032383 3.4642e+05 2024-05-09 00:35:47,268 INFO [main.py:798]
{rank 0/128} MD step = 217000 step time: 00:00:00.297347 Performance: 34.319 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:35:59,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 61.032 -30322 6689.2 -37011 -37011 8.5719e-05 0.00024763 0.00037145 3.4656e+05 2024-05-09 00:36:34,374 INFO [main.py:798]
{rank 0/128} MD step = 217100 step time: 00:00:00.356680 Performance: 34.320 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:36:45,298 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 59.546 -30292 6526.3 -36818 -36818 0.00026668 0.00015239 0.00028573 3.4675e+05 2024-05-09 00:37:21,843 INFO [main.py:798]
{rank 0/128} MD step = 217200 step time: 00:00:00.329247 Performance: 34.321 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:37:33,667 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 58.486 -30481 6410.1 -36891 -36891 0.00022858 0.00021906 0.00026668 3.4693e+05 2024-05-09 00:38:08,747 INFO [main.py:798]
{rank 0/128} MD step = 217300 step time: 00:00:00.415720 Performance: 34.322 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:38:22,148 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 59.433 -30178 6513.9 -36692 -36692 0.00019049 0.00011429 0.00028573 3.4712e+05 2024-05-09 00:38:52,792 INFO [main.py:798]
{rank 0/128} MD step = 217400 step time: 00:00:00.296284 Performance: 34.324 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:39:04,353 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 59.479 -30332 6519 -36851 -36851 0.00019049 0.0002143 0.00041907 3.473e+05 2024-05-09 00:39:37,932 INFO [main.py:798]
{rank 0/128} MD step = 217500 step time: 00:00:00.670494 Performance: 34.325 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:39:49,692 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 60.618 -30082 6643.8 -36725 -36725 0.00030478 0.00022858 0.00048574 3.4746e+05 2024-05-09 00:40:22,423 INFO [main.py:798]
{rank 0/128} MD step = 217600 step time: 00:00:00.300986 Performance: 34.327 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:40:32,866 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 59.645 -30246 6537.2 -36783 -36783 0.00020954 0.00027621 0.00022858 3.4762e+05 2024-05-09 00:41:08,355 INFO [main.py:798]
{rank 0/128} MD step = 217700 step time: 00:00:00.359755 Performance: 34.328 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:41:20,825 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 59.978 -30332 6573.7 -36906 -36906 0.00026668 0.00024763 0.00029525 3.4779e+05 2024-05-09 00:41:51,565 INFO [main.py:798]
{rank 0/128} MD step = 217800 step time: 00:00:00.279851 Performance: 34.331 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:42:08,728 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 59.364 -30401 6506.3 -36907 -36907 0.00029525 0.00025716 0.00045717 3.4794e+05 2024-05-09 00:42:40,190 INFO [main.py:798]
{rank 0/128} MD step = 217900 step time: 00:00:00.307126 Performance: 34.331 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:43:14,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 60.329 -30197 6612.2 -36809 -36809 0.00023811 0.00019049 0.00032383 3.4812e+05 2024-05-09 00:43:46,143 INFO [main.py:798]
{rank 0/128} MD step = 218000 step time: 00:00:00.369760 Performance: 34.326 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 00:43:59,009 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 60.348 -30204 6614.2 -36818 -36818 0.00026668 0.00011429 0.00043812 3.4832e+05 2024-05-09 00:44:32,980 INFO [main.py:798]
{rank 0/128} MD step = 218100 step time: 00:00:00.421552 Performance: 34.327 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:44:45,165 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 59.914 -30347 6566.6 -36913 -36913 0.00038097 0.00034288 0.00034288 3.4844e+05 2024-05-09 00:45:17,800 INFO [main.py:798]
{rank 0/128} MD step = 218200 step time: 00:00:00.346111 Performance: 34.329 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:45:29,855 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 60.178 -30308 6595.6 -36903 -36903 0.00011429 0.00030478 0.00028573 3.4858e+05 2024-05-09 00:46:05,058 INFO [main.py:798]
{rank 0/128} MD step = 218300 step time: 00:00:00.331782 Performance: 34.330 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:46:16,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 60.256 -30149 6604.2 -36754 -36754 0.00023811 0.0001762 0.00043812 3.4878e+05 2024-05-09 00:46:54,993 INFO [main.py:798]
{rank 0/128} MD step = 218400 step time: 00:00:00.309952 Performance: 34.330 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:47:06,422 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 59.839 -30268 6558.4 -36826 -36826 0.00032383 0.00027621 0.00050479 3.4892e+05 2024-05-09 00:47:38,742 INFO [main.py:798]
{rank 0/128} MD step = 218500 step time: 00:00:00.399844 Performance: 34.332 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:47:49,637 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 60.01 -30272 6577.2 -36849 -36849 0.00029525 0.00020954 0.0004286 3.4908e+05 2024-05-09 00:48:23,287 INFO [main.py:798]
{rank 0/128} MD step = 218600 step time: 00:00:00.296895 Performance: 34.334 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:48:35,880 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 59.857 -30226 6560.4 -36787 -36787 0.00034288 0.00023811 0.00041907 3.4922e+05 2024-05-09 00:49:08,682 INFO [main.py:798]
{rank 0/128} MD step = 218700 step time: 00:00:00.274543 Performance: 34.336 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:49:23,130 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 61.137 -30234 6700.7 -36935 -36935 0.00026668 0.00028097 0.00052384 3.494e+05 2024-05-09 00:50:01,336 INFO [main.py:798]
{rank 0/128} MD step = 218800 step time: 00:00:00.304471 Performance: 34.335 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:50:17,829 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 60.178 -30393 6595.5 -36988 -36988 0.00024763 0.00024763 0.00028573 3.4956e+05 2024-05-09 00:50:53,649 INFO [main.py:798]
{rank 0/128} MD step = 218900 step time: 00:00:00.329639 Performance: 34.334 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:51:05,197 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 59.813 -30338 6555.6 -36894 -36894 0.00027859 0.00022858 0.00038097 3.4976e+05 2024-05-09 00:51:38,481 INFO [main.py:798]
{rank 0/128} MD step = 219000 step time: 00:00:00.349984 Performance: 34.336 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:51:49,852 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 60.174 -30301 6595.1 -36896 -36896 0.00034288 0.00013334 0.00040002 3.4991e+05 2024-05-09 00:52:24,138 INFO [main.py:798]
{rank 0/128} MD step = 219100 step time: 00:00:00.339077 Performance: 34.337 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:52:37,237 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 60.039 -30354 6580.3 -36934 -36934 0.00016191 0.00013334 0.00034288 3.5004e+05 2024-05-09 00:53:18,804 INFO [main.py:798]
{rank 0/128} MD step = 219200 step time: 00:00:00.390683 Performance: 34.336 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:53:32,225 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 60.023 -30446 6578.6 -37025 -37025 0.00019049 0.00023811 0.00022858 3.5019e+05 2024-05-09 00:54:04,075 INFO [main.py:798]
{rank 0/128} MD step = 219300 step time: 00:00:00.329755 Performance: 34.338 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:54:13,984 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 60.723 -30218 6655.3 -36873 -36873 0.00036193 0.00022382 0.00028573 3.504e+05 2024-05-09 00:54:49,449 INFO [main.py:798]
{rank 0/128} MD step = 219400 step time: 00:00:00.350998 Performance: 34.339 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:55:01,212 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 60.713 -30222 6654.2 -36876 -36876 0.00020954 0.00019049 0.00028573 3.5057e+05 2024-05-09 00:55:31,223 INFO [main.py:798]
{rank 0/128} MD step = 219500 step time: 00:00:00.378033 Performance: 34.342 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:55:42,810 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 59.764 -30297 6550.2 -36847 -36847 0.00032383 0.00028573 0.00043812 3.5075e+05 2024-05-09 00:56:18,198 INFO [main.py:798]
{rank 0/128} MD step = 219600 step time: 00:00:00.343262 Performance: 34.343 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 00:56:29,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219600 43920 60.217 -30355 6599.9 -36955 -36955 0.00030478 0.00030478 0.00034288 3.5089e+05 2024-05-09 00:57:04,047 INFO [main.py:798]
{rank 0/128} MD step = 219700 step time: 00:00:00.313470 Performance: 34.344 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 00:57:14,330 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 59.087 -30414 6476 -36890 -36890 0.00020954 0.00023811 0.00032383 3.5106e+05 2024-05-09 00:57:45,124 INFO [main.py:798]
{rank 0/128} MD step = 219800 step time: 00:00:00.301713 Performance: 34.347 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 00:57:55,270 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 60.092 -30355 6586.2 -36942 -36942 0.00020954 0.00013334 0.00041907 3.5119e+05 2024-05-09 00:58:28,160 INFO [main.py:798]
{rank 0/128} MD step = 219900 step time: 00:00:00.387819 Performance: 34.349 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 00:58:41,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 60.877 -30287 6672.2 -36959 -36959 0.00019049 0.00015239 0.00034288 3.5136e+05 2024-05-09 00:59:15,310 INFO [main.py:798]
{rank 0/128} MD step = 220000 step time: 00:00:00.333488 Performance: 34.350 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 00:59:26,734 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 59.842 -30293 6558.7 -36852 -36852 0.00012382 0.00036193 0.00040002 3.5156e+05 2024-05-09 01:00:01,526 INFO [main.py:798]
{rank 0/128} MD step = 220100 step time: 00:00:00.343087 Performance: 34.352 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:00:14,046 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 59.812 -30345 6555.5 -36900 -36900 0.00022858 0.00015239 0.0004286 3.5169e+05 2024-05-09 01:00:44,317 INFO [main.py:798]
{rank 0/128} MD step = 220200 step time: 00:00:00.304687 Performance: 34.354 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:00:55,228 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 59.732 -30384 6546.7 -36931 -36931 0.00022858 0.00019049 0.00038097 3.5186e+05 2024-05-09 01:01:29,006 INFO [main.py:798]
{rank 0/128} MD step = 220300 step time: 00:00:00.295000 Performance: 34.356 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:01:41,159 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 59.651 -30531 6537.8 -37069 -37069 0.00029525 0.00047622 0.00034288 3.5202e+05 2024-05-09 01:02:14,894 INFO [main.py:798]
{rank 0/128} MD step = 220400 step time: 00:00:00.298551 Performance: 34.357 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:02:27,744 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 60.211 -30434 6599.1 -37033 -37033 0.00029049 0.0003143 0.00044764 3.5218e+05 2024-05-09 01:03:05,071 INFO [main.py:798]
{rank 0/128} MD step = 220500 step time: 00:00:00.276661 Performance: 34.357 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:03:16,786 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 59.202 -30457 6488.6 -36946 -36946 0.00017144 0.00022858 0.00032383 3.5237e+05 2024-05-09 01:03:55,399 INFO [main.py:798]
{rank 0/128} MD step = 220600 step time: 00:00:00.266048 Performance: 34.357 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:04:06,688 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 60.22 -30341 6600.1 -36941 -36941 0.00022858 0.00028573 0.00030478 3.5254e+05 2024-05-09 01:04:45,408 INFO [main.py:798]
{rank 0/128} MD step = 220700 step time: 00:00:00.289322 Performance: 34.357 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:04:56,444 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 59.043 -30521 6471.2 -36992 -36992 0.00045717 0.00030478 0.00044764 3.5272e+05 2024-05-09 01:05:34,771 INFO [main.py:798]
{rank 0/128} MD step = 220800 step time: 00:00:00.325294 Performance: 34.357 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:05:45,447 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 60.192 -30441 6597.1 -37038 -37038 0.00015239 0.00017144 0.00048574 3.5288e+05 2024-05-09 01:06:19,532 INFO [main.py:798]
{rank 0/128} MD step = 220900 step time: 00:00:00.400500 Performance: 34.359 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 01:06:31,092 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 59.904 -30364 6565.6 -36930 -36930 0.00020001 0.00023811 0.00045717 3.5307e+05 2024-05-09 01:07:07,613 INFO [main.py:798]
{rank 0/128} MD step = 221000 step time: 00:00:00.313702 Performance: 34.360 ns/day 0.698 hours/ns 1.988 steps/s 2024-05-09 01:07:21,494 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 59.749 -30553 6548.5 -37101 -37101 0.00029049 0.00036193 0.00037145 3.532e+05 2024-05-09 01:07:51,484 INFO [main.py:798]
{rank 0/128} MD step = 221100 step time: 00:00:00.318676 Performance: 34.362 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:08:13,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 60.423 -30270 6622.5 -36892 -36892 0.00026668 0.00023811 0.00034288 3.534e+05 2024-05-09 01:08:47,818 INFO [main.py:798]
{rank 0/128} MD step = 221200 step time: 00:00:00.320255 Performance: 34.360 ns/day 0.698 hours/ns 1.988 steps/s 2024-05-09 01:08:59,996 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 58.844 -30584 6449.3 -37033 -37033 0.00036193 0.00033335 0.00040955 3.5356e+05 2024-05-09 01:09:31,167 INFO [main.py:798]
{rank 0/128} MD step = 221300 step time: 00:00:00.333476 Performance: 34.362 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:09:41,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 60.047 -30378 6581.3 -36959 -36959 0.00022858 0.00025716 0.00041907 3.5373e+05 2024-05-09 01:10:27,042 INFO [main.py:798]
{rank 0/128} MD step = 221400 step time: 00:00:00.324083 Performance: 34.360 ns/day 0.698 hours/ns 1.988 steps/s 2024-05-09 01:10:38,700 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 59.694 -30416 6542.5 -36959 -36959 0.00014287 0.00023811 0.00051908 3.5387e+05 2024-05-09 01:11:09,989 INFO [main.py:798]
{rank 0/128} MD step = 221500 step time: 00:00:00.393665 Performance: 34.363 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:11:21,288 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 59.088 -30580 6476.1 -37056 -37056 0.00026668 0.00028573 0.0003905 3.5406e+05 2024-05-09 01:11:51,572 INFO [main.py:798]
{rank 0/128} MD step = 221600 step time: 00:00:00.314030 Performance: 34.365 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:12:04,932 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 59.734 -30409 6547 -36956 -36956 0.00024763 0.00024763 0.00030478 3.5424e+05 2024-05-09 01:12:37,918 INFO [main.py:798]
{rank 0/128} MD step = 221700 step time: 00:00:00.279473 Performance: 34.367 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:12:51,751 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 59.633 -30388 6535.8 -36924 -36924 0.00027621 0.00026668 0.00019049 3.544e+05 2024-05-09 01:13:27,259 INFO [main.py:798]
{rank 0/128} MD step = 221800 step time: 00:00:00.304541 Performance: 34.367 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:13:47,602 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 59.033 -30569 6470.1 -37039 -37039 0.00022858 0.00019049 0.0003905 3.5455e+05 2024-05-09 01:14:23,074 INFO [main.py:798]
{rank 0/128} MD step = 221900 step time: 00:00:00.320040 Performance: 34.365 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:14:35,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 59.958 -30340 6571.5 -36912 -36912 0.00032383 0.00026668 0.00037145 3.5471e+05 2024-05-09 01:15:09,409 INFO [main.py:798]
{rank 0/128} MD step = 222000 step time: 00:00:00.320241 Performance: 34.366 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:15:24,664 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 60.473 -30371 6627.9 -36998 -36998 0.00015239 0.00023811 0.00040002 3.5488e+05 2024-05-09 01:15:56,796 INFO [main.py:798]
{rank 0/128} MD step = 222100 step time: 00:00:00.311367 Performance: 34.367 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:16:12,797 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 60.58 -30288 6639.7 -36928 -36928 0.00026668 0.00019049 0.00046669 3.5502e+05 2024-05-09 01:16:46,548 INFO [main.py:798]
{rank 0/128} MD step = 222200 step time: 00:00:00.404766 Performance: 34.367 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:16:59,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 59.817 -30381 6556 -36937 -36937 0.00032383 -5.7146e-05 0.00047622 3.552e+05 2024-05-09 01:17:32,710 INFO [main.py:798]
{rank 0/128} MD step = 222300 step time: 00:00:00.314206 Performance: 34.369 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:17:46,297 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 59.484 -30253 6519.5 -36772 -36772 0.00047622 0.00030478 0.00040002 3.5536e+05 2024-05-09 01:18:21,455 INFO [main.py:798]
{rank 0/128} MD step = 222400 step time: 00:00:00.377141 Performance: 34.369 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:18:32,598 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 59.702 -30394 6543.4 -36938 -36938 0.00015239 0.00030478 0.00040002 3.5553e+05 2024-05-09 01:19:05,138 INFO [main.py:798]
{rank 0/128} MD step = 222500 step time: 00:00:00.385492 Performance: 34.371 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:19:15,748 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 60.16 -30487 6593.6 -37081 -37081 0.00015239 0.00026668 0.00024763 3.557e+05 2024-05-09 01:19:50,133 INFO [main.py:798]
{rank 0/128} MD step = 222600 step time: 00:00:00.316923 Performance: 34.373 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:20:04,539 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 60.499 -30297 6630.8 -36928 -36928 0.00022858 0.00036193 0.00038097 3.5587e+05 2024-05-09 01:20:37,728 INFO [main.py:798]
{rank 0/128} MD step = 222700 step time: 00:00:00.365859 Performance: 34.374 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:20:52,617 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 60.01 -30216 6577.1 -36793 -36793 0.0001762 0.00014763 0.00049527 3.5608e+05 2024-05-09 01:21:24,325 INFO [main.py:798]
{rank 0/128} MD step = 222800 step time: 00:00:00.307608 Performance: 34.375 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:21:36,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 59.502 -30308 6521.5 -36829 -36829 0.00020954 0.00024763 0.00043812 3.5625e+05 2024-05-09 01:22:12,342 INFO [main.py:798]
{rank 0/128} MD step = 222900 step time: 00:00:00.283277 Performance: 34.375 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:22:25,184 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 60.051 -30466 6581.7 -37048 -37048 0.00027621 0.00027621 0.00046669 3.5639e+05 2024-05-09 01:23:01,914 INFO [main.py:798]
{rank 0/128} MD step = 223000 step time: 00:00:00.323462 Performance: 34.376 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:23:12,858 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 60.825 -30396 6666.5 -37062 -37062 0.00024763 0.00015239 0.00032383 3.5655e+05 2024-05-09 01:23:52,190 INFO [main.py:798]
{rank 0/128} MD step = 223100 step time: 00:00:00.364184 Performance: 34.376 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:24:02,067 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 59.419 -30384 6512.3 -36897 -36897 0.00027621 9.5243e-05 0.00041907 3.5674e+05 2024-05-09 01:24:36,663 INFO [main.py:798]
{rank 0/128} MD step = 223200 step time: 00:00:00.392727 Performance: 34.377 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:24:47,804 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 59.867 -30435 6561.5 -36996 -36996 0.00033335 0.00030478 0.00038097 3.5691e+05 2024-05-09 01:25:23,675 INFO [main.py:798]
{rank 0/128} MD step = 223300 step time: 00:00:00.319678 Performance: 34.378 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 01:25:36,249 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 61.168 -30172 6704.1 -36876 -36876 8.5719e-05 0.00030478 0.00051431 3.5711e+05 2024-05-09 01:26:09,518 INFO [main.py:798]
{rank 0/128} MD step = 223400 step time: 00:00:00.335280 Performance: 34.380 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:26:22,957 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 60.565 -30325 6638 -36963 -36963 7.6195e-05 -8.0957e-05 0.00022858 3.5725e+05 2024-05-09 01:26:56,295 INFO [main.py:798]
{rank 0/128} MD step = 223500 step time: 00:00:00.360375 Performance: 34.381 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:27:08,128 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 60.987 -30260 6684.2 -36944 -36944 0.00022858 0.00026668 0.00019049 3.5744e+05 2024-05-09 01:27:42,440 INFO [main.py:798]
{rank 0/128} MD step = 223600 step time: 00:00:00.374220 Performance: 34.382 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:27:55,357 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 60.178 -30462 6595.6 -37058 -37058 0.00030478 0.00011429 0.00029049 3.5756e+05 2024-05-09 01:28:26,863 INFO [main.py:798]
{rank 0/128} MD step = 223700 step time: 00:00:00.397680 Performance: 34.384 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:28:39,348 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 60.296 -30373 6608.5 -36981 -36981 0.00029049 0.00017144 0.00041907 3.5777e+05 2024-05-09 01:29:11,761 INFO [main.py:798]
{rank 0/128} MD step = 223800 step time: 00:00:00.375966 Performance: 34.386 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:29:24,458 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 59.528 -30443 6524.3 -36967 -36967 0.00026668 0.00015239 0.00033335 3.5793e+05 2024-05-09 01:29:55,340 INFO [main.py:798]
{rank 0/128} MD step = 223900 step time: 00:00:00.259548 Performance: 34.388 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:30:10,702 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 59.597 -30491 6531.9 -37023 -37023 0.00019049 0.00010953 0.00033335 3.5809e+05 2024-05-09 01:30:44,282 INFO [main.py:798]
{rank 0/128} MD step = 224000 step time: 00:00:00.275086 Performance: 34.388 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:30:55,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 60.578 -30422 6639.4 -37061 -37061 0.00041907 0.00024763 0.00041907 3.5824e+05 2024-05-09 01:31:30,259 INFO [main.py:798]
{rank 0/128} MD step = 224100 step time: 00:00:00.346665 Performance: 34.389 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:31:43,795 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 60.466 -30408 6627.2 -37036 -37036 0.00026668 0.00026668 0.0003905 3.5839e+05 2024-05-09 01:32:16,272 INFO [main.py:798]
{rank 0/128} MD step = 224200 step time: 00:00:00.262551 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:32:28,700 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 60.103 -30539 6587.3 -37126 -37126 0.00013334 0.00022858 0.00051431 3.5854e+05 2024-05-09 01:33:00,827 INFO [main.py:798]
{rank 0/128} MD step = 224300 step time: 00:00:00.263654 Performance: 34.392 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:33:16,632 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 59.64 -30665 6536.6 -37202 -37202 0.00028573 0.00030478 0.00034288 3.5869e+05 2024-05-09 01:33:56,036 INFO [main.py:798]
{rank 0/128} MD step = 224400 step time: 00:00:00.321693 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:34:09,335 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 61.064 -30322 6692.7 -37014 -37014 0.00026668 0.00018096 0.00034288 3.589e+05 2024-05-09 01:34:44,233 INFO [main.py:798]
{rank 0/128} MD step = 224500 step time: 00:00:00.303823 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:34:55,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 60.099 -30437 6586.9 -37024 -37024 0.00030478 0.00041907 0.00028573 3.5905e+05 2024-05-09 01:35:32,816 INFO [main.py:798]
{rank 0/128} MD step = 224600 step time: 00:00:00.318430 Performance: 34.392 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:35:44,475 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 60.193 -30384 6597.2 -36981 -36981 0.00022858 0.00017144 0.00022858 3.5923e+05 2024-05-09 01:36:21,585 INFO [main.py:798]
{rank 0/128} MD step = 224700 step time: 00:00:00.325381 Performance: 34.392 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:36:34,833 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 59.567 -30545 6528.7 -37074 -37074 0.00026668 0.00011429 0.00022858 3.5938e+05 2024-05-09 01:37:10,677 INFO [main.py:798]
{rank 0/128} MD step = 224800 step time: 00:00:00.264592 Performance: 34.393 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:37:23,385 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 60.359 -30435 6615.4 -37051 -37051 0.00022858 0.00019049 0.00032383 3.5954e+05 2024-05-09 01:38:04,684 INFO [main.py:798]
{rank 0/128} MD step = 224900 step time: 00:00:00.278186 Performance: 34.392 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:38:15,526 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 60.457 -30388 6626.1 -37014 -37014 0.00033335 0.00026668 0.00049527 3.5972e+05 2024-05-09 01:38:52,428 INFO [main.py:798]
{rank 0/128} MD step = 225000 step time: 00:00:00.288585 Performance: 34.392 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:39:11,843 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 59.949 -30424 6570.5 -36994 -36994 0.00018096 0.00019525 0.00036669 3.5988e+05 2024-05-09 01:39:51,888 INFO [main.py:798]
{rank 0/128} MD step = 225100 step time: 00:00:00.337097 Performance: 34.390 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:40:04,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225100 45020 59.788 -30375 6552.8 -36928 -36928 0.00028573 3.8097e-05 0.0003524 3.6007e+05 2024-05-09 01:40:40,023 INFO [main.py:798]
{rank 0/128} MD step = 225200 step time: 00:00:00.303824 Performance: 34.390 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:40:53,738 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 59.832 -30510 6557.7 -37068 -37068 0.00019049 0.00019049 0.00029525 3.6023e+05 2024-05-09 01:41:27,716 INFO [main.py:798]
{rank 0/128} MD step = 225300 step time: 00:00:00.277575 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:41:40,280 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 59.66 -30485 6538.8 -37024 -37024 0.00025716 0.00022858 0.00047622 3.604e+05 2024-05-09 01:42:15,677 INFO [main.py:798]
{rank 0/128} MD step = 225400 step time: 00:00:00.333189 Performance: 34.392 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:42:26,382 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 60.631 -30372 6645.2 -37017 -37017 0.00024763 0.00030478 0.0003905 3.6056e+05 2024-05-09 01:43:01,499 INFO [main.py:798]
{rank 0/128} MD step = 225500 step time: 00:00:00.347834 Performance: 34.393 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:43:13,512 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 60.434 -30342 6623.6 -36966 -36966 0.00026668 0.00019049 0.00024763 3.6075e+05 2024-05-09 01:43:50,146 INFO [main.py:798]
{rank 0/128} MD step = 225600 step time: 00:00:00.372277 Performance: 34.393 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:44:03,417 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 60.186 -30377 6596.5 -36973 -36973 0.00022858 0.00015239 0.00045717 3.6089e+05 2024-05-09 01:44:36,708 INFO [main.py:798]
{rank 0/128} MD step = 225700 step time: 00:00:00.413579 Performance: 34.395 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:44:54,507 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 59.501 -30344 6521.3 -36865 -36865 7.6195e-05 0.00030478 0.00032383 3.6105e+05 2024-05-09 01:45:24,881 INFO [main.py:798]
{rank 0/128} MD step = 225800 step time: 00:00:00.299639 Performance: 34.395 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:45:39,813 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 60.653 -30347 6647.6 -36995 -36995 0.00030478 5.7146e-05 0.00040002 3.6119e+05 2024-05-09 01:46:15,770 INFO [main.py:798]
{rank 0/128} MD step = 225900 step time: 00:00:00.364024 Performance: 34.395 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:46:29,438 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 60.037 -30308 6580.1 -36888 -36888 0.00013334 0.00027621 0.00020954 3.6137e+05 2024-05-09 01:47:03,656 INFO [main.py:798]
{rank 0/128} MD step = 226000 step time: 00:00:00.355139 Performance: 34.396 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:47:14,751 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 59.497 -30600 6521 -37121 -37121 0.00024763 5.7146e-05 0.00045717 3.6151e+05 2024-05-09 01:47:51,414 INFO [main.py:798]
{rank 0/128} MD step = 226100 step time: 00:00:00.351374 Performance: 34.396 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:48:04,297 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 60.962 -30342 6681.5 -37023 -37023 0.00020239 6.667e-05 0.00038097 3.6167e+05 2024-05-09 01:48:39,951 INFO [main.py:798]
{rank 0/128} MD step = 226200 step time: 00:00:00.394422 Performance: 34.397 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:49:01,676 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 60.042 -30314 6580.7 -36895 -36895 0.00040002 0.00013334 0.00022858 3.6185e+05 2024-05-09 01:49:37,113 INFO [main.py:798]
{rank 0/128} MD step = 226300 step time: 00:00:00.341482 Performance: 34.395 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 01:49:52,164 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 60.316 -30386 6610.7 -36996 -36996 0.00026668 0.00019049 0.00032383 3.6202e+05 2024-05-09 01:50:23,425 INFO [main.py:798]
{rank 0/128} MD step = 226400 step time: 00:00:00.293875 Performance: 34.396 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:50:35,694 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 60.088 -30304 6585.7 -36890 -36890 0.00021906 -4.7622e-06 0.00020954 3.6219e+05 2024-05-09 01:51:10,539 INFO [main.py:798]
{rank 0/128} MD step = 226500 step time: 00:00:00.326441 Performance: 34.397 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:51:21,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 59.993 -30433 6575.3 -37008 -37008 0.00036193 -8.5719e-05 0.00041907 3.6233e+05 2024-05-09 01:51:56,043 INFO [main.py:798]
{rank 0/128} MD step = 226600 step time: 00:00:00.257770 Performance: 34.398 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:52:08,127 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 59.802 -30195 6554.3 -36749 -36749 0.00026668 0.00015239 0.00033335 3.6255e+05 2024-05-09 01:52:45,216 INFO [main.py:798]
{rank 0/128} MD step = 226700 step time: 00:00:00.272031 Performance: 34.399 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:52:58,196 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 59.951 -30334 6570.7 -36905 -36905 0.0003143 0.00024763 0.00041907 3.6264e+05 2024-05-09 01:53:31,331 INFO [main.py:798]
{rank 0/128} MD step = 226800 step time: 00:00:00.278830 Performance: 34.400 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:53:43,713 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 60.177 -30152 6595.5 -36747 -36747 0 0.00022858 0.00038097 3.6283e+05 2024-05-09 01:54:17,667 INFO [main.py:798]
{rank 0/128} MD step = 226900 step time: 00:00:00.257416 Performance: 34.401 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:54:29,281 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 60.654 -30263 6647.8 -36910 -36910 0.00026668 9.0481e-05 0.00028573 3.6299e+05 2024-05-09 01:55:06,468 INFO [main.py:798]
{rank 0/128} MD step = 227000 step time: 00:00:00.303974 Performance: 34.402 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:55:18,120 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 59.274 -30322 6496.5 -36819 -36819 0.00025716 5.7146e-05 0.00036193 3.6315e+05 2024-05-09 01:55:56,655 INFO [main.py:798]
{rank 0/128} MD step = 227100 step time: 00:00:00.319797 Performance: 34.402 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:56:09,325 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 60.052 -30312 6581.8 -36894 -36894 0.00028573 0.00015239 0.00032383 3.6332e+05 2024-05-09 01:56:43,058 INFO [main.py:798]
{rank 0/128} MD step = 227200 step time: 00:00:00.377656 Performance: 34.403 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:57:00,145 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 60.565 -30209 6638 -36847 -36847 0.00025716 0.00020954 0.00043812 3.6347e+05 2024-05-09 01:57:31,442 INFO [main.py:798]
{rank 0/128} MD step = 227300 step time: 00:00:00.350711 Performance: 34.403 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:57:56,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 60.198 -30251 6597.8 -36848 -36848 0.00021906 -3.8097e-05 0.00026668 3.6365e+05 2024-05-09 01:58:30,178 INFO [main.py:798]
{rank 0/128} MD step = 227400 step time: 00:00:00.286556 Performance: 34.401 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:58:42,559 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 60.424 -30169 6622.5 -36792 -36792 0.00020954 0.00015239 0.00026668 3.6382e+05 2024-05-09 01:59:22,921 INFO [main.py:798]
{rank 0/128} MD step = 227500 step time: 00:00:00.368845 Performance: 34.400 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 01:59:34,632 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 59.489 -30336 6520.1 -36856 -36856 0.00036193 0.00027621 0.0003143 3.6397e+05 2024-05-09 02:00:07,152 INFO [main.py:798]
{rank 0/128} MD step = 227600 step time: 00:00:00.342604 Performance: 34.402 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:00:18,996 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 59.767 -30285 6550.5 -36836 -36836 0.00036193 0.00021906 0.00050479 3.6414e+05 2024-05-09 02:00:53,604 INFO [main.py:798]
{rank 0/128} MD step = 227700 step time: 00:00:00.319623 Performance: 34.403 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:01:07,336 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 59.995 -30187 6575.6 -36763 -36763 0.00020954 0.00017144 0.00038097 3.6427e+05 2024-05-09 02:01:41,825 INFO [main.py:798]
{rank 0/128} MD step = 227800 step time: 00:00:00.411847 Performance: 34.404 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:01:53,884 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 60.128 -30249 6590.1 -36839 -36839 0.00028573 0.0001381 0.0003524 3.6442e+05 2024-05-09 02:02:24,212 INFO [main.py:798]
{rank 0/128} MD step = 227900 step time: 00:00:00.306037 Performance: 34.406 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:02:48,646 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 59.733 -30239 6546.8 -36786 -36786 0.00021906 0.00016191 0.00045717 3.6461e+05 2024-05-09 02:03:26,493 INFO [main.py:798]
{rank 0/128} MD step = 228000 step time: 00:00:00.371182 Performance: 34.402 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:03:39,464 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 60.702 -30181 6653 -36834 -36834 0.00020954 -0.00013334 0.00022858 3.6478e+05 2024-05-09 02:04:12,507 INFO [main.py:798]
{rank 0/128} MD step = 228100 step time: 00:00:00.322917 Performance: 34.404 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:04:24,022 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 60.591 -30255 6640.8 -36896 -36896 0.00022858 0.00017144 0.00034288 3.6493e+05 2024-05-09 02:05:02,782 INFO [main.py:798]
{rank 0/128} MD step = 228200 step time: 00:00:00.372860 Performance: 34.404 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:05:15,283 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 59.386 -30243 6508.7 -36752 -36752 0.00019049 0.00017144 0.00028573 3.6512e+05 2024-05-09 02:05:50,183 INFO [main.py:798]
{rank 0/128} MD step = 228300 step time: 00:00:00.401340 Performance: 34.404 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:06:05,190 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 60.701 -30139 6652.9 -36791 -36791 0.00032383 7.1433e-05 0.00038097 3.6529e+05 2024-05-09 02:06:35,498 INFO [main.py:798]
{rank 0/128} MD step = 228400 step time: 00:00:00.356351 Performance: 34.406 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:06:49,028 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 59.536 -30266 6525.2 -36791 -36791 0.00027144 9.5243e-05 0.00040002 3.6547e+05 2024-05-09 02:07:22,035 INFO [main.py:798]
{rank 0/128} MD step = 228500 step time: 00:00:00.356137 Performance: 34.407 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 02:07:34,045 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 60.255 -30300 6604 -36904 -36904 0.00023811 -7.6195e-05 0.00041907 3.6563e+05 2024-05-09 02:08:05,532 INFO [main.py:798]
{rank 0/128} MD step = 228600 step time: 00:00:00.340608 Performance: 34.409 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 02:08:20,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 59.778 -30173 6551.7 -36724 -36724 0.0003024 9.5243e-05 0.00045717 3.6581e+05 2024-05-09 02:08:55,453 INFO [main.py:798]
{rank 0/128} MD step = 228700 step time: 00:00:00.358035 Performance: 34.409 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 02:09:06,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 59.143 -30281 6482.2 -36763 -36763 0.0002143 -1.9049e-05 0.00038097 3.6596e+05 2024-05-09 02:09:42,128 INFO [main.py:798]
{rank 0/128} MD step = 228800 step time: 00:00:00.263316 Performance: 34.410 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 02:09:53,169 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 60.285 -30229 6607.3 -36836 -36836 0.00034288 0.00018096 0.00038097 3.6612e+05 2024-05-09 02:10:28,205 INFO [main.py:798]
{rank 0/128} MD step = 228900 step time: 00:00:00.363373 Performance: 34.411 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 02:10:40,224 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 60.442 -30133 6624.5 -36757 -36757 0.00033335 0.00012858 0.00041907 3.6628e+05 2024-05-09 02:11:21,292 INFO [main.py:798]
{rank 0/128} MD step = 229000 step time: 00:00:00.272630 Performance: 34.411 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 02:11:31,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 59.89 -30386 6564 -36950 -36950 0.00030478 0.00023811 0.00041907 3.6643e+05 2024-05-09 02:12:09,125 INFO [main.py:798]
{rank 0/128} MD step = 229100 step time: 00:00:00.292137 Performance: 34.411 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 02:12:22,337 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 59.565 -30282 6528.4 -36811 -36811 0.00026668 9.0481e-05 0.00019049 3.666e+05 2024-05-09 02:12:55,415 INFO [main.py:798]
{rank 0/128} MD step = 229200 step time: 00:00:00.273097 Performance: 34.412 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 02:13:06,687 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 59.917 -30249 6566.9 -36816 -36816 0.00028573 0.00011429 0.00027621 3.6677e+05 2024-05-09 02:13:41,365 INFO [main.py:798]
{rank 0/128} MD step = 229300 step time: 00:00:00.341009 Performance: 34.414 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:13:52,433 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 59.915 -30232 6566.7 -36799 -36799 0.00021906 7.6195e-05 0.00038097 3.6693e+05 2024-05-09 02:14:27,529 INFO [main.py:798]
{rank 0/128} MD step = 229400 step time: 00:00:00.327426 Performance: 34.415 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:14:41,217 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 60.912 -30188 6676 -36864 -36864 0.00025716 4.7622e-05 0.0003143 3.671e+05 2024-05-09 02:15:16,499 INFO [main.py:798]
{rank 0/128} MD step = 229500 step time: 00:00:00.331642 Performance: 34.415 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:15:33,123 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 58.906 -30421 6456.2 -36878 -36878 0.00019049 0.00028573 0.00049527 3.6727e+05 2024-05-09 02:16:05,968 INFO [main.py:798]
{rank 0/128} MD step = 229600 step time: 00:00:00.345486 Performance: 34.416 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:16:18,771 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 60.169 -30323 6594.6 -36918 -36918 0.00027621 0 0.00038574 3.6744e+05 2024-05-09 02:16:52,677 INFO [main.py:798]
{rank 0/128} MD step = 229700 step time: 00:00:00.391716 Performance: 34.417 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:17:07,439 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 59.693 -30317 6542.4 -36859 -36859 0.00024049 7.6195e-05 0.00034288 3.676e+05 2024-05-09 02:17:42,185 INFO [main.py:798]
{rank 0/128} MD step = 229800 step time: 00:00:00.306476 Performance: 34.417 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:17:53,971 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 59.731 -30208 6546.6 -36754 -36754 0.00026668 0.00024287 0.00049527 3.6776e+05 2024-05-09 02:18:29,974 INFO [main.py:798]
{rank 0/128} MD step = 229900 step time: 00:00:00.362714 Performance: 34.417 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:18:42,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 59.11 -30307 6478.5 -36785 -36785 0.00030478 0.00019049 0.00034288 3.6791e+05 2024-05-09 02:19:20,911 INFO [main.py:798]
{rank 0/128} MD step = 230000 step time: 00:00:00.400823 Performance: 34.417 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:19:31,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 59.942 -30276 6569.7 -36846 -36846 0.00020001 4.7622e-05 0.00040002 3.6811e+05 2024-05-09 02:20:07,709 INFO [main.py:798]
{rank 0/128} MD step = 230100 step time: 00:00:00.394267 Performance: 34.418 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:20:18,669 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 60.07 -30248 6583.7 -36832 -36832 0.00013334 0.00015239 0.00028573 3.6829e+05 2024-05-09 02:20:56,781 INFO [main.py:798]
{rank 0/128} MD step = 230200 step time: 00:00:00.361638 Performance: 34.419 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:21:08,113 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 60.72 -30107 6655 -36762 -36762 0.00017144 5.7146e-05 0.00037145 3.6847e+05 2024-05-09 02:21:42,571 INFO [main.py:798]
{rank 0/128} MD step = 230300 step time: 00:00:00.379793 Performance: 34.420 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:21:54,227 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 60.863 -30039 6670.6 -36710 -36710 0.00040478 0.00015239 0.00038097 3.6862e+05 2024-05-09 02:22:24,788 INFO [main.py:798]
{rank 0/128} MD step = 230400 step time: 00:00:00.382784 Performance: 34.422 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:22:43,708 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 58.841 -30204 6449.1 -36653 -36653 0.00028573 -3.8097e-05 0.00022858 3.6879e+05 2024-05-09 02:23:17,277 INFO [main.py:798]
{rank 0/128} MD step = 230500 step time: 00:00:00.435961 Performance: 34.422 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:23:28,155 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 60.112 -30176 6588.3 -36765 -36765 0.00028573 0.00019049 0.00026668 3.6891e+05 2024-05-09 02:23:58,800 INFO [main.py:798]
{rank 0/128} MD step = 230600 step time: 00:00:00.320743 Performance: 34.424 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:24:10,363 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 59.803 -30137 6554.4 -36692 -36692 0.00034288 0.00012382 0.0003143 3.6908e+05 2024-05-09 02:24:43,737 INFO [main.py:798]
{rank 0/128} MD step = 230700 step time: 00:00:00.347667 Performance: 34.426 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:24:56,198 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 59.852 -30242 6559.9 -36802 -36802 0.00018572 9.5243e-05 0.00017144 3.6924e+05 2024-05-09 02:25:29,686 INFO [main.py:798]
{rank 0/128} MD step = 230800 step time: 00:00:00.392686 Performance: 34.427 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:25:41,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230800 46160 60.162 -30180 6593.8 -36774 -36774 0.00027621 0.00013334 0.00032383 3.6939e+05 2024-05-09 02:26:14,756 INFO [main.py:798]
{rank 0/128} MD step = 230900 step time: 00:00:00.335336 Performance: 34.429 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:26:25,456 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 59.571 -30202 6529 -36731 -36731 0.00028573 0.00026668 0.00040955 3.6955e+05 2024-05-09 02:27:00,328 INFO [main.py:798]
{rank 0/128} MD step = 231000 step time: 00:00:00.396619 Performance: 34.430 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 02:27:10,920 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 60.923 -29919 6677.3 -36596 -36596 1.9049e-05 0.00011429 0.00041907 3.6973e+05 2024-05-09 02:27:42,807 INFO [main.py:798]
{rank 0/128} MD step = 231100 step time: 00:00:00.360492 Performance: 34.432 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:27:54,664 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 60.113 -30150 6588.4 -36738 -36738 0.00018096 -0.00011429 0.00045717 3.6987e+05 2024-05-09 02:28:29,187 INFO [main.py:798]
{rank 0/128} MD step = 231200 step time: 00:00:00.290318 Performance: 34.433 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:28:40,843 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 60.358 -30059 6615.3 -36675 -36675 0.00017144 0 0.00035716 3.7003e+05 2024-05-09 02:29:16,585 INFO [main.py:798]
{rank 0/128} MD step = 231300 step time: 00:00:00.334350 Performance: 34.434 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:29:33,054 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 59.849 -30137 6559.5 -36697 -36697 0.00034288 0.00022858 0.00040955 3.702e+05 2024-05-09 02:30:01,345 INFO [main.py:798]
{rank 0/128} MD step = 231400 step time: 00:00:00.265499 Performance: 34.436 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:30:12,189 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 59.419 -30290 6512.4 -36802 -36802 0.00025716 0.0001131 0.00046669 3.7034e+05 2024-05-09 02:30:48,218 INFO [main.py:798]
{rank 0/128} MD step = 231500 step time: 00:00:00.304847 Performance: 34.437 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:31:03,598 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 60.517 -30100 6632.7 -36733 -36733 0.00020001 7.6195e-05 0.00038097 3.7052e+05 2024-05-09 02:31:39,655 INFO [main.py:798]
{rank 0/128} MD step = 231600 step time: 00:00:00.313130 Performance: 34.436 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:31:55,902 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 60.019 -30184 6578.1 -36763 -36763 0.00020954 0.00024763 0.00038097 3.7067e+05 2024-05-09 02:32:28,732 INFO [main.py:798]
{rank 0/128} MD step = 231700 step time: 00:00:00.302421 Performance: 34.437 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:32:41,048 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 59.922 -30235 6567.6 -36802 -36802 0.00013334 0.00030478 0.00044764 3.7082e+05 2024-05-09 02:33:18,093 INFO [main.py:798]
{rank 0/128} MD step = 231800 step time: 00:00:00.302172 Performance: 34.437 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:33:33,074 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 60.298 -30080 6608.7 -36688 -36688 0.00026668 -5.7146e-05 0.00048574 3.7102e+05 2024-05-09 02:34:09,172 INFO [main.py:798]
{rank 0/128} MD step = 231900 step time: 00:00:00.325224 Performance: 34.437 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:34:26,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 59.435 -30233 6514.2 -36747 -36747 0.00024763 0.00015239 0.00030478 3.7117e+05 2024-05-09 02:34:59,429 INFO [main.py:798]
{rank 0/128} MD step = 232000 step time: 00:00:00.317971 Performance: 34.437 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:35:11,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 60.451 -30157 6625.6 -36783 -36783 0.00030478 -5.7146e-05 0.00043812 3.7132e+05 2024-05-09 02:35:48,240 INFO [main.py:798]
{rank 0/128} MD step = 232100 step time: 00:00:00.361919 Performance: 34.437 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:36:00,032 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 60.346 -30138 6613.9 -36752 -36752 0.00022858 0.00024763 0.00024763 3.715e+05 2024-05-09 02:36:36,041 INFO [main.py:798]
{rank 0/128} MD step = 232200 step time: 00:00:00.323837 Performance: 34.438 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:36:51,992 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 60.614 -30023 6643.4 -36666 -36666 0.00030478 -5.7146e-05 0.00057146 3.7168e+05 2024-05-09 02:37:23,965 INFO [main.py:798]
{rank 0/128} MD step = 232300 step time: 00:00:00.305701 Performance: 34.438 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:37:36,303 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 60.174 -30080 6595.2 -36675 -36675 0.00028573 9.5243e-05 0.00029525 3.7188e+05 2024-05-09 02:38:09,004 INFO [main.py:798]
{rank 0/128} MD step = 232400 step time: 00:00:00.312347 Performance: 34.440 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:38:19,996 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 60.692 -30307 6651.9 -36959 -36959 0.00023811 9.5243e-06 0.00047622 3.72e+05 2024-05-09 02:38:53,572 INFO [main.py:798]
{rank 0/128} MD step = 232500 step time: 00:00:00.343092 Performance: 34.442 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:39:06,039 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 60.836 -30311 6667.7 -36978 -36978 0.00024763 0.00013334 0.00022858 3.7213e+05 2024-05-09 02:39:44,382 INFO [main.py:798]
{rank 0/128} MD step = 232600 step time: 00:00:00.345865 Performance: 34.441 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:39:55,943 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 60.617 -30216 6643.7 -36859 -36859 0.00028573 0.00017144 0.00030478 3.7232e+05 2024-05-09 02:40:28,278 INFO [main.py:798]
{rank 0/128} MD step = 232700 step time: 00:00:00.336660 Performance: 34.443 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:40:39,260 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 60.664 -30131 6648.9 -36780 -36780 0.00017144 0 0.00029525 3.7252e+05 2024-05-09 02:41:17,667 INFO [main.py:798]
{rank 0/128} MD step = 232800 step time: 00:00:00.399668 Performance: 34.444 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:41:29,587 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 59.978 -30348 6573.7 -36922 -36922 0.00041907 0.0001762 0.00043812 3.7267e+05 2024-05-09 02:42:05,907 INFO [main.py:798]
{rank 0/128} MD step = 232900 step time: 00:00:00.384094 Performance: 34.444 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:42:19,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 59.875 -30167 6562.3 -36730 -36730 0.00041907 0.00019049 0.00044764 3.7286e+05 2024-05-09 02:42:52,747 INFO [main.py:798]
{rank 0/128} MD step = 233000 step time: 00:00:00.340201 Performance: 34.445 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:43:09,481 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 59.257 -30266 6494.6 -36760 -36760 0.00027621 9.5243e-05 0.00036193 3.7298e+05 2024-05-09 02:43:41,354 INFO [main.py:798]
{rank 0/128} MD step = 233100 step time: 00:00:00.338536 Performance: 34.446 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:43:53,093 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 59.865 -30046 6561.3 -36607 -36607 0.00017144 -5.7146e-05 0.00038097 3.7315e+05 2024-05-09 02:44:24,291 INFO [main.py:798]
{rank 0/128} MD step = 233200 step time: 00:00:00.330421 Performance: 34.448 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 02:44:36,095 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 59.583 -30202 6530.4 -36733 -36733 0.00028573 0.00015239 0.00045717 3.733e+05 2024-05-09 02:45:11,142 INFO [main.py:798]
{rank 0/128} MD step = 233300 step time: 00:00:00.424900 Performance: 34.449 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 02:45:25,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233300 46660 59.415 -30133 6511.9 -36645 -36645 0.00015239 0.00019049 0.00030954 3.7349e+05 2024-05-09 02:45:59,109 INFO [main.py:798]
{rank 0/128} MD step = 233400 step time: 00:00:00.386533 Performance: 34.449 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 02:46:11,886 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 60.003 -30217 6576.4 -36793 -36793 0.00026668 0.00021906 0.00041907 3.7365e+05 2024-05-09 02:46:45,962 INFO [main.py:798]
{rank 0/128} MD step = 233500 step time: 00:00:00.400764 Performance: 34.450 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 02:46:57,850 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 60.492 -30116 6630 -36746 -36746 0.00024763 0.00015239 0.00045717 3.7381e+05 2024-05-09 02:47:30,574 INFO [main.py:798]
{rank 0/128} MD step = 233600 step time: 00:00:00.324946 Performance: 34.452 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 02:47:41,349 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 59.212 -30425 6489.7 -36915 -36915 0.00018096 0.00019049 0.00019049 3.7395e+05 2024-05-09 02:48:12,766 INFO [main.py:798]
{rank 0/128} MD step = 233700 step time: 00:00:00.323716 Performance: 34.454 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 02:48:24,201 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 59.994 -30177 6575.4 -36752 -36752 0.00033335 0.00022858 0.00030478 3.7414e+05 2024-05-09 02:48:56,449 INFO [main.py:798]
{rank 0/128} MD step = 233800 step time: 00:00:00.361046 Performance: 34.456 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 02:49:07,299 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 60.053 -30062 6581.9 -36643 -36643 0.00030478 0 0.00032383 3.7431e+05 2024-05-09 02:49:42,942 INFO [main.py:798]
{rank 0/128} MD step = 233900 step time: 00:00:00.353934 Performance: 34.457 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 02:49:54,979 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 61.114 -30183 6698.1 -36881 -36881 0.0003143 0.00015239 0.00024763 3.7444e+05 2024-05-09 02:50:28,956 INFO [main.py:798]
{rank 0/128} MD step = 234000 step time: 00:00:00.303381 Performance: 34.458 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 02:50:40,338 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 59.655 -30374 6538.2 -36912 -36912 0.00022858 0.00032383 0.00030478 3.746e+05 2024-05-09 02:51:19,840 INFO [main.py:798]
{rank 0/128} MD step = 234100 step time: 00:00:00.363776 Performance: 34.458 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 02:51:32,557 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 60.104 -30287 6587.5 -36875 -36875 0.00025716 0.00025716 0.00015715 3.7476e+05 2024-05-09 02:52:04,183 INFO [main.py:798]
{rank 0/128} MD step = 234200 step time: 00:00:00.289986 Performance: 34.460 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 02:52:15,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 60.602 -30148 6642.1 -36790 -36790 9.5243e-05 0.00020954 0.00030478 3.7496e+05 2024-05-09 02:52:49,564 INFO [main.py:798]
{rank 0/128} MD step = 234300 step time: 00:00:00.310454 Performance: 34.461 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 02:53:00,672 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 59.808 -30296 6555 -36851 -36851 0.00030478 0.00028573 0.00034288 3.7511e+05 2024-05-09 02:53:32,611 INFO [main.py:798]
{rank 0/128} MD step = 234400 step time: 00:00:00.328177 Performance: 34.463 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 02:53:43,740 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 60.549 -30284 6636.2 -36921 -36921 0.00020954 0.00021906 0.0003524 3.7523e+05 2024-05-09 02:54:15,763 INFO [main.py:798]
{rank 0/128} MD step = 234500 step time: 00:00:00.342704 Performance: 34.465 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 02:54:28,651 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 60.414 -30287 6621.4 -36909 -36909 0.00026668 0.00020954 0.00030478 3.7538e+05 2024-05-09 02:54:58,482 INFO [main.py:798]
{rank 0/128} MD step = 234600 step time: 00:00:00.334251 Performance: 34.468 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 02:55:10,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 59.618 -30250 6534.2 -36784 -36784 0.00030478 0 0.00023811 3.7556e+05 2024-05-09 02:55:44,592 INFO [main.py:798]
{rank 0/128} MD step = 234700 step time: 00:00:00.360166 Performance: 34.469 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 02:55:54,632 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 60.05 -30339 6581.6 -36920 -36920 0.00028573 0.00024763 0.00041907 3.757e+05 2024-05-09 02:56:25,331 INFO [main.py:798]
{rank 0/128} MD step = 234800 step time: 00:00:00.352931 Performance: 34.472 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 02:56:41,913 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 60.042 -30153 6580.6 -36734 -36734 0.00022858 0.00028573 0.00027621 3.759e+05 2024-05-09 02:57:13,107 INFO [main.py:798]
{rank 0/128} MD step = 234900 step time: 00:00:00.297561 Performance: 34.472 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 02:57:24,641 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 60.411 -30178 6621.1 -36799 -36799 4.7622e-05 0.00026668 0.00045717 3.7608e+05 2024-05-09 02:58:00,398 INFO [main.py:798]
{rank 0/128} MD step = 235000 step time: 00:00:00.272654 Performance: 34.473 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 02:58:15,713 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 60.035 -30198 6579.9 -36778 -36778 0.00011429 0.00029525 0.00041907 3.7626e+05 2024-05-09 02:58:49,545 INFO [main.py:798]
{rank 0/128} MD step = 235100 step time: 00:00:00.377423 Performance: 34.473 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 02:59:03,330 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 60.459 -30168 6626.3 -36794 -36794 0.00032383 0.00018096 0.00033335 3.7637e+05 2024-05-09 02:59:38,617 INFO [main.py:798]
{rank 0/128} MD step = 235200 step time: 00:00:00.355719 Performance: 34.474 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 02:59:51,650 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 59.828 -30247 6557.2 -36804 -36804 0.00030478 9.5243e-05 0.00036193 3.7657e+05 2024-05-09 03:00:27,792 INFO [main.py:798]
{rank 0/128} MD step = 235300 step time: 00:00:00.328757 Performance: 34.474 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 03:00:38,505 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 60.344 -30299 6613.8 -36912 -36912 0.00043812 0.00016668 0.00038097 3.7666e+05 2024-05-09 03:01:09,341 INFO [main.py:798]
{rank 0/128} MD step = 235400 step time: 00:00:00.357158 Performance: 34.476 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 03:01:23,693 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 60.243 -30190 6602.7 -36793 -36793 0.00028573 0.00021906 0.00022858 3.7687e+05 2024-05-09 03:01:59,592 INFO [main.py:798]
{rank 0/128} MD step = 235500 step time: 00:00:00.319090 Performance: 34.476 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 03:02:12,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 59.837 -30473 6558.2 -37031 -37031 5.7146e-05 0.00028573 0.00037145 3.77e+05 2024-05-09 03:02:43,613 INFO [main.py:798]
{rank 0/128} MD step = 235600 step time: 00:00:00.315873 Performance: 34.478 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 03:02:56,018 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 59.88 -30194 6562.9 -36757 -36757 0.00017144 0.00023335 0.00029525 3.7719e+05 2024-05-09 03:03:30,223 INFO [main.py:798]
{rank 0/128} MD step = 235700 step time: 00:00:00.372943 Performance: 34.479 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 03:03:44,762 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 60.067 -30212 6583.5 -36796 -36796 0.00038097 -5.7146e-05 0.00044764 3.7734e+05 2024-05-09 03:04:18,265 INFO [main.py:798]
{rank 0/128} MD step = 235800 step time: 00:00:00.352129 Performance: 34.480 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 03:04:31,516 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 60.403 -30079 6620.2 -36699 -36699 0.00020954 0.00024763 0.00034288 3.7751e+05 2024-05-09 03:05:09,482 INFO [main.py:798]
{rank 0/128} MD step = 235900 step time: 00:00:00.449997 Performance: 34.479 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 03:05:20,266 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 59.681 -30091 6541.1 -36632 -36632 0.00017144 0.00015239 0.00038097 3.7772e+05 2024-05-09 03:05:52,218 INFO [main.py:798]
{rank 0/128} MD step = 236000 step time: 00:00:00.364502 Performance: 34.482 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 03:06:05,903 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 59.657 -29991 6538.4 -36529 -36529 0.00028573 0.00028573 0.00030478 3.7787e+05 2024-05-09 03:06:39,358 INFO [main.py:798]
{rank 0/128} MD step = 236100 step time: 00:00:00.380184 Performance: 34.482 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:06:51,404 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 59.823 -30188 6556.7 -36745 -36745 0.00019049 0.00020954 0.00038097 3.7798e+05 2024-05-09 03:07:21,343 INFO [main.py:798]
{rank 0/128} MD step = 236200 step time: 00:00:00.288415 Performance: 34.485 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:07:33,035 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 59.981 -30137 6573.9 -36711 -36711 0.00024763 0.00020001 0.00026668 3.7815e+05 2024-05-09 03:08:04,646 INFO [main.py:798]
{rank 0/128} MD step = 236300 step time: 00:00:00.262106 Performance: 34.487 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:08:20,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 59.884 -30226 6563.3 -36789 -36789 0.00013334 0.00036193 0.00032383 3.7831e+05 2024-05-09 03:08:59,910 INFO [main.py:798]
{rank 0/128} MD step = 236400 step time: 00:00:00.321966 Performance: 34.485 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:09:12,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 59.879 -30026 6562.8 -36589 -36589 0.00030478 0.00024763 0.0003905 3.7851e+05 2024-05-09 03:09:47,476 INFO [main.py:798]
{rank 0/128} MD step = 236500 step time: 00:00:00.366560 Performance: 34.486 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:09:55,765 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 59.733 -30146 6546.8 -36693 -36693 0.00026668 3.8097e-05 0.00015239 3.7866e+05 2024-05-09 03:10:46,195 INFO [main.py:798]
{rank 0/128} MD step = 236600 step time: 00:00:00.328298 Performance: 34.484 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:10:57,145 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 59.669 -30098 6539.8 -36638 -36638 0.00024763 0.00030478 0.00049527 3.788e+05 2024-05-09 03:11:30,643 INFO [main.py:798]
{rank 0/128} MD step = 236700 step time: 00:00:00.327785 Performance: 34.485 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:11:45,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 60.232 -30145 6601.5 -36746 -36746 0.00040955 2.8573e-05 0.00040955 3.7898e+05 2024-05-09 03:12:21,428 INFO [main.py:798]
{rank 0/128} MD step = 236800 step time: 00:00:00.372762 Performance: 34.485 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:12:34,281 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 59.597 -30204 6531.9 -36736 -36736 0.00026192 0.00030478 0.00051431 3.7914e+05 2024-05-09 03:13:07,842 INFO [main.py:798]
{rank 0/128} MD step = 236900 step time: 00:00:00.343963 Performance: 34.486 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:13:20,395 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 59.903 -30163 6565.4 -36729 -36729 0.00022858 0.00026668 0.00019049 3.7933e+05 2024-05-09 03:13:53,598 INFO [main.py:798]
{rank 0/128} MD step = 237000 step time: 00:00:00.375152 Performance: 34.487 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:14:03,857 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 60.13 -30091 6590.3 -36682 -36682 0.00032383 0.00015239 0.00035716 3.7949e+05 2024-05-09 03:14:42,697 INFO [main.py:798]
{rank 0/128} MD step = 237100 step time: 00:00:00.338951 Performance: 34.488 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:14:55,818 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 60.405 -30049 6620.5 -36669 -36669 0.00027621 0.00038097 0.00026668 3.7966e+05 2024-05-09 03:15:28,423 INFO [main.py:798]
{rank 0/128} MD step = 237200 step time: 00:00:00.349085 Performance: 34.489 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:15:39,422 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 59.594 -30232 6531.6 -36764 -36764 0.00034288 0.00027621 0.0004286 3.7981e+05 2024-05-09 03:16:14,655 INFO [main.py:798]
{rank 0/128} MD step = 237300 step time: 00:00:00.329820 Performance: 34.490 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:16:25,698 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 59.818 -30181 6556.1 -36737 -36737 0.00011429 0 0.00038574 3.7994e+05 2024-05-09 03:16:59,310 INFO [main.py:798]
{rank 0/128} MD step = 237400 step time: 00:00:00.442352 Performance: 34.492 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:17:14,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237400 47480 60.332 -30061 6612.4 -36674 -36674 0.00020001 0.00016191 0.00041907 3.8009e+05 2024-05-09 03:17:45,803 INFO [main.py:798]
{rank 0/128} MD step = 237500 step time: 00:00:00.316097 Performance: 34.493 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:18:01,633 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 60.918 -30058 6676.7 -36734 -36734 0.00030478 9.5243e-05 0.00048098 3.8024e+05 2024-05-09 03:18:32,243 INFO [main.py:798]
{rank 0/128} MD step = 237600 step time: 00:00:00.388295 Performance: 34.494 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:18:46,169 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 59.525 -30277 6524 -36801 -36801 0.00024287 0.00021906 0.00030478 3.8039e+05 2024-05-09 03:19:23,075 INFO [main.py:798]
{rank 0/128} MD step = 237700 step time: 00:00:00.383060 Performance: 34.494 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:19:35,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 59.259 -30316 6494.8 -36811 -36811 0.00019049 0.00022858 0.00045717 3.8055e+05 2024-05-09 03:20:10,856 INFO [main.py:798]
{rank 0/128} MD step = 237800 step time: 00:00:00.414708 Performance: 34.494 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:20:24,761 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 59.918 -30238 6567.1 -36805 -36805 0.0003143 0.00028573 0.00034288 3.807e+05 2024-05-09 03:21:01,996 INFO [main.py:798]
{rank 0/128} MD step = 237900 step time: 00:00:00.362021 Performance: 34.494 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:21:12,404 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 59.962 -30253 6571.9 -36825 -36825 0.00022858 9.0481e-05 0.00032383 3.809e+05 2024-05-09 03:21:45,358 INFO [main.py:798]
{rank 0/128} MD step = 238000 step time: 00:00:00.377746 Performance: 34.496 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:21:57,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 59.256 -30196 6494.5 -36691 -36691 0.00020001 7.6195e-05 0.00038097 3.8104e+05 2024-05-09 03:22:28,425 INFO [main.py:798]
{rank 0/128} MD step = 238100 step time: 00:00:00.409747 Performance: 34.498 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 03:22:39,356 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 60.812 -30078 6665.1 -36743 -36743 0.00027621 0.00018096 0.00037145 3.8121e+05 2024-05-09 03:23:12,132 INFO [main.py:798]
{rank 0/128} MD step = 238200 step time: 00:00:00.317983 Performance: 34.500 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:23:24,421 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 59.186 -30324 6486.9 -36811 -36811 1.9049e-05 0.00013334 0.00034288 3.8137e+05 2024-05-09 03:23:59,856 INFO [main.py:798]
{rank 0/128} MD step = 238300 step time: 00:00:00.306528 Performance: 34.500 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:24:11,013 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 59.437 -30273 6514.3 -36787 -36787 0.00022858 5.7146e-05 0.00030478 3.8153e+05 2024-05-09 03:24:46,792 INFO [main.py:798]
{rank 0/128} MD step = 238400 step time: 00:00:00.314937 Performance: 34.501 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:24:57,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238400 47680 60.487 -29977 6629.4 -36606 -36606 0.00028573 0.00029525 0.00041907 3.8171e+05 2024-05-09 03:25:37,119 INFO [main.py:798]
{rank 0/128} MD step = 238500 step time: 00:00:00.323613 Performance: 34.501 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:25:49,177 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 59.904 -30048 6565.5 -36614 -36614 0.00024763 0.00016191 0.00030478 3.8188e+05 2024-05-09 03:26:20,082 INFO [main.py:798]
{rank 0/128} MD step = 238600 step time: 00:00:00.324136 Performance: 34.503 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:26:32,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 60.833 -30167 6667.3 -36834 -36834 0.0003143 0.00014287 0.00030478 3.8197e+05 2024-05-09 03:27:07,000 INFO [main.py:798]
{rank 0/128} MD step = 238700 step time: 00:00:00.331717 Performance: 34.504 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:27:19,651 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 59.494 -30311 6520.6 -36831 -36831 0.00030478 0.00024763 0.00032383 3.8215e+05 2024-05-09 03:27:56,188 INFO [main.py:798]
{rank 0/128} MD step = 238800 step time: 00:00:00.322448 Performance: 34.504 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:28:07,521 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 59.996 -30290 6575.6 -36865 -36865 0.00034288 0.00022858 0.00043812 3.8229e+05 2024-05-09 03:28:44,164 INFO [main.py:798]
{rank 0/128} MD step = 238900 step time: 00:00:00.387461 Performance: 34.505 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:28:55,796 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 59.938 -30312 6569.3 -36881 -36881 0.00030478 0.00018096 0.00051431 3.8245e+05 2024-05-09 03:29:31,159 INFO [main.py:798]
{rank 0/128} MD step = 239000 step time: 00:00:00.364775 Performance: 34.506 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 03:29:44,323 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 60.232 -30174 6601.5 -36776 -36776 0.00028573 0.00022858 0.00022858 3.8265e+05 2024-05-09 03:30:15,396 INFO [main.py:798]
{rank 0/128} MD step = 239100 step time: 00:00:00.374812 Performance: 34.508 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:30:27,935 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 60.779 -30046 6661.4 -36708 -36708 0.00026668 0.00027621 0.00030478 3.828e+05 2024-05-09 03:31:02,638 INFO [main.py:798]
{rank 0/128} MD step = 239200 step time: 00:00:00.436335 Performance: 34.508 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:31:12,965 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 59.917 -30342 6567 -36909 -36909 0.00022858 3.8097e-05 0.00055241 3.8296e+05 2024-05-09 03:31:44,534 INFO [main.py:798]
{rank 0/128} MD step = 239300 step time: 00:00:00.387872 Performance: 34.511 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:31:55,823 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 60.422 -30269 6622.3 -36891 -36891 0.00030478 0.00028573 0.00036193 3.8313e+05 2024-05-09 03:32:33,022 INFO [main.py:798]
{rank 0/128} MD step = 239400 step time: 00:00:00.284369 Performance: 34.511 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:32:42,879 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 59.423 -30387 6512.8 -36899 -36899 0.00020954 0.00015239 0.00022858 3.8329e+05 2024-05-09 03:33:17,666 INFO [main.py:798]
{rank 0/128} MD step = 239500 step time: 00:00:00.298986 Performance: 34.513 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:33:27,672 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 59.399 -30326 6510.2 -36836 -36836 0.00015239 0.00019049 0.00045479 3.8346e+05 2024-05-09 03:34:01,512 INFO [main.py:798]
{rank 0/128} MD step = 239600 step time: 00:00:00.281236 Performance: 34.515 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:34:16,365 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 60.639 -30207 6646.1 -36853 -36853 0.00034288 0.00017144 0.00039526 3.8365e+05 2024-05-09 03:34:51,662 INFO [main.py:798]
{rank 0/128} MD step = 239700 step time: 00:00:00.262358 Performance: 34.515 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:35:02,331 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 60.244 -30207 6602.8 -36809 -36809 0.00021906 0.00030478 0.00040955 3.8382e+05 2024-05-09 03:35:41,207 INFO [main.py:798]
{rank 0/128} MD step = 239800 step time: 00:00:00.340412 Performance: 34.515 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:35:51,786 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 60.196 -30181 6597.5 -36779 -36779 0.0002524 0.00022858 0.00039288 3.8397e+05 2024-05-09 03:36:26,089 INFO [main.py:798]
{rank 0/128} MD step = 239900 step time: 00:00:00.379636 Performance: 34.516 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:36:34,458 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 60.289 -30284 6607.8 -36892 -36892 0.00020954 0.00015239 0.00027621 3.8413e+05 2024-05-09 03:37:10,550 INFO [main.py:798]
{rank 0/128} MD step = 240000 step time: 00:00:00.342029 Performance: 34.518 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:37:21,631 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 59.568 -30369 6528.7 -36898 -36898 0.00024763 0.00019049 0.00041907 3.843e+05 2024-05-09 03:37:57,336 INFO [main.py:798]
{rank 0/128} MD step = 240100 step time: 00:00:00.306088 Performance: 34.519 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:38:09,721 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 60.754 -30087 6658.8 -36746 -36746 0.00022858 0.0001381 0.00035716 3.8447e+05 2024-05-09 03:38:44,285 INFO [main.py:798]
{rank 0/128} MD step = 240200 step time: 00:00:00.371636 Performance: 34.520 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:39:10,752 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 60.079 -30282 6584.7 -36866 -36866 0.00020954 0.00020001 0.00032383 3.8461e+05 2024-05-09 03:39:45,394 INFO [main.py:798]
{rank 0/128} MD step = 240300 step time: 00:00:00.434786 Performance: 34.517 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 03:39:56,592 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 59.142 -30389 6482 -36871 -36871 0.00026668 0.00022858 0.00041907 3.8476e+05 2024-05-09 03:40:27,862 INFO [main.py:798]
{rank 0/128} MD step = 240400 step time: 00:00:00.321217 Performance: 34.519 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:40:39,419 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 59.56 -30388 6527.8 -36915 -36915 0.00043812 0.00015239 0.00037145 3.8493e+05 2024-05-09 03:41:12,370 INFO [main.py:798]
{rank 0/128} MD step = 240500 step time: 00:00:00.389950 Performance: 34.520 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:41:25,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 59.528 -30422 6524.3 -36946 -36946 0.00011429 0.00021906 0.00026192 3.851e+05 2024-05-09 03:42:02,461 INFO [main.py:798]
{rank 0/128} MD step = 240600 step time: 00:00:00.319907 Performance: 34.520 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:42:14,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240600 48120 59.542 -30379 6525.9 -36904 -36904 0.00017144 7.6195e-05 0.00026668 3.8526e+05 2024-05-09 03:42:45,146 INFO [main.py:798]
{rank 0/128} MD step = 240700 step time: 00:00:00.331231 Performance: 34.522 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:42:56,095 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 59.997 -30288 6575.8 -36864 -36864 0.0003524 0.00022858 0.00030478 3.8545e+05 2024-05-09 03:43:29,203 INFO [main.py:798]
{rank 0/128} MD step = 240800 step time: 00:00:00.400342 Performance: 34.524 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:43:40,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 59.686 -30269 6541.6 -36810 -36810 0.00036193 0.00016191 0.00022858 3.8559e+05 2024-05-09 03:44:13,254 INFO [main.py:798]
{rank 0/128} MD step = 240900 step time: 00:00:00.348656 Performance: 34.526 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:44:29,662 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 59.84 -30201 6558.6 -36760 -36760 0.00015239 0.00019049 0.00025716 3.8578e+05 2024-05-09 03:45:01,974 INFO [main.py:798]
{rank 0/128} MD step = 241000 step time: 00:00:00.279600 Performance: 34.526 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:45:14,106 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 60.351 -30190 6614.6 -36804 -36804 0.00013334 3.3335e-05 0.00034288 3.8596e+05 2024-05-09 03:45:49,108 INFO [main.py:798]
{rank 0/128} MD step = 241100 step time: 00:00:00.295348 Performance: 34.527 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:46:02,816 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 59.919 -30329 6567.2 -36896 -36896 0.00028573 0.00017144 0.00038097 3.8611e+05 2024-05-09 03:46:36,597 INFO [main.py:798]
{rank 0/128} MD step = 241200 step time: 00:00:00.327096 Performance: 34.528 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:47:01,226 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 60.395 -30216 6619.4 -36836 -36836 0.00032383 0.00027621 0.00026668 3.8628e+05 2024-05-09 03:47:34,919 INFO [main.py:798]
{rank 0/128} MD step = 241300 step time: 00:00:00.322683 Performance: 34.525 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:47:56,642 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 59.496 -30342 6520.8 -36863 -36863 0.00026668 0.0002524 0.00030478 3.8646e+05 2024-05-09 03:48:28,795 INFO [main.py:798]
{rank 0/128} MD step = 241400 step time: 00:00:00.353982 Performance: 34.524 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:48:40,358 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 59.669 -30261 6539.8 -36801 -36801 0.00030478 0.00015239 0.00032383 3.8665e+05 2024-05-09 03:49:12,683 INFO [main.py:798]
{rank 0/128} MD step = 241500 step time: 00:00:00.351489 Performance: 34.526 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:49:24,373 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 60.404 -30299 6620.3 -36919 -36919 0.00011429 0.00015239 0.00027621 3.8681e+05 2024-05-09 03:49:58,771 INFO [main.py:798]
{rank 0/128} MD step = 241600 step time: 00:00:00.331287 Performance: 34.527 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:50:16,277 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 59.871 -30216 6561.9 -36778 -36778 0.00040002 0.00011429 0.00049527 3.8697e+05 2024-05-09 03:50:48,595 INFO [main.py:798]
{rank 0/128} MD step = 241700 step time: 00:00:00.303691 Performance: 34.527 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:51:01,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241700 48340 60.529 -30151 6634.1 -36785 -36785 0.00030478 0.00022858 0.00041907 3.8715e+05 2024-05-09 03:51:38,423 INFO [main.py:798]
{rank 0/128} MD step = 241800 step time: 00:00:00.385068 Performance: 34.527 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:51:49,565 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 59.996 -30329 6575.6 -36904 -36904 0.00033811 0.00034288 0.00041907 3.8729e+05 2024-05-09 03:52:24,793 INFO [main.py:798]
{rank 0/128} MD step = 241900 step time: 00:00:00.344189 Performance: 34.528 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:52:36,243 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 59.524 -30321 6523.9 -36845 -36845 0.00026668 3.8097e-05 0.00041907 3.8747e+05 2024-05-09 03:53:08,300 INFO [main.py:798]
{rank 0/128} MD step = 242000 step time: 00:00:00.309611 Performance: 34.530 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:53:20,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 59.19 -30229 6487.3 -36716 -36716 0.0003524 0.00022858 0.00017144 3.8764e+05 2024-05-09 03:53:57,101 INFO [main.py:798]
{rank 0/128} MD step = 242100 step time: 00:00:00.359988 Performance: 34.531 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:54:20,488 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 59.963 -30285 6572 -36857 -36857 0.00017144 9.5243e-05 0.00045717 3.8778e+05 2024-05-09 03:54:56,582 INFO [main.py:798]
{rank 0/128} MD step = 242200 step time: 00:00:00.321585 Performance: 34.528 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:55:10,069 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 60.064 -30221 6583.1 -36804 -36804 0.00012382 -3.8097e-05 0.00034288 3.8798e+05 2024-05-09 03:55:49,115 INFO [main.py:798]
{rank 0/128} MD step = 242300 step time: 00:00:00.389268 Performance: 34.527 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:56:04,084 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 60.689 -30080 6651.6 -36732 -36732 9.5243e-05 9.5243e-05 0.00033335 3.881e+05 2024-05-09 03:56:38,575 INFO [main.py:798]
{rank 0/128} MD step = 242400 step time: 00:00:00.343647 Performance: 34.527 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:56:54,323 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 59.785 -30223 6552.5 -36776 -36776 0.00019049 -1.9049e-05 0.00019049 3.8827e+05 2024-05-09 03:57:28,653 INFO [main.py:798]
{rank 0/128} MD step = 242500 step time: 00:00:00.312395 Performance: 34.527 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:57:39,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 58.768 -30327 6441.1 -36769 -36769 0.00017144 0.00030478 0.00041907 3.8847e+05 2024-05-09 03:58:17,125 INFO [main.py:798]
{rank 0/128} MD step = 242600 step time: 00:00:00.371409 Performance: 34.528 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:58:28,117 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 59.496 -30262 6520.9 -36783 -36783 0.00010477 -0.00010953 0.00018096 3.8864e+05 2024-05-09 03:59:05,975 INFO [main.py:798]
{rank 0/128} MD step = 242700 step time: 00:00:00.356301 Performance: 34.528 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 03:59:17,572 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 59.391 -30208 6509.3 -36717 -36717 0.00023335 -1.9049e-05 0.00045241 3.8882e+05 2024-05-09 03:59:51,917 INFO [main.py:798]
{rank 0/128} MD step = 242800 step time: 00:00:00.390728 Performance: 34.529 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 04:00:04,746 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 60.181 -29999 6595.9 -36594 -36594 0.00028573 7.6195e-05 0.00051431 3.89e+05 2024-05-09 04:00:39,090 INFO [main.py:798]
{rank 0/128} MD step = 242900 step time: 00:00:00.391223 Performance: 34.530 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 04:00:51,111 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 60.477 -30028 6628.3 -36656 -36656 0.00027144 0.00019049 0.00036193 3.8913e+05 2024-05-09 04:01:25,111 INFO [main.py:798]
{rank 0/128} MD step = 243000 step time: 00:00:00.371981 Performance: 34.531 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 04:01:36,612 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 60.177 -30177 6595.5 -36772 -36772 0.00015239 0.00016191 0.00041907 3.8926e+05 2024-05-09 04:02:09,894 INFO [main.py:798]
{rank 0/128} MD step = 243100 step time: 00:00:00.392407 Performance: 34.533 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 04:02:21,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 59.256 -30334 6494.5 -36828 -36828 0.00017144 -9.5243e-05 0.00018572 3.8944e+05 2024-05-09 04:02:56,182 INFO [main.py:798]
{rank 0/128} MD step = 243200 step time: 00:00:00.329990 Performance: 34.534 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 04:03:06,359 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 60.007 -30210 6576.8 -36787 -36787 0.00015239 0.00011429 0.00022858 3.8965e+05 2024-05-09 04:03:42,460 INFO [main.py:798]
{rank 0/128} MD step = 243300 step time: 00:00:00.326353 Performance: 34.535 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:03:53,239 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 59.665 -30243 6539.4 -36782 -36782 0.00011429 0.00016191 0.00024763 3.8982e+05 2024-05-09 04:04:41,979 INFO [main.py:798]
{rank 0/128} MD step = 243400 step time: 00:00:00.390721 Performance: 34.532 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 04:04:53,373 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 59.613 -30235 6533.6 -36769 -36769 4.7622e-05 1.6668e-05 0.00038574 3.8997e+05 2024-05-09 04:05:26,920 INFO [main.py:798]
{rank 0/128} MD step = 243500 step time: 00:00:00.351054 Performance: 34.534 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 04:05:37,978 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 59.592 -30285 6531.3 -36816 -36816 0.00023811 0.00027621 0.00019049 3.9012e+05 2024-05-09 04:06:12,833 INFO [main.py:798]
{rank 0/128} MD step = 243600 step time: 00:00:00.424072 Performance: 34.535 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:06:25,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243600 48720 59.682 -30298 6541.3 -36839 -36839 0.00022858 0.00027621 0.00037145 3.9028e+05 2024-05-09 04:06:57,748 INFO [main.py:798]
{rank 0/128} MD step = 243700 step time: 00:00:00.405738 Performance: 34.536 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:07:10,203 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 60.159 -30149 6593.5 -36742 -36742 0.00023811 0.00020954 0.00045717 3.9048e+05 2024-05-09 04:07:40,646 INFO [main.py:798]
{rank 0/128} MD step = 243800 step time: 00:00:00.371449 Performance: 34.538 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:07:52,364 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 60.085 -30283 6585.4 -36869 -36869 0.00032383 0.00013334 0.00028573 3.9063e+05 2024-05-09 04:08:26,079 INFO [main.py:798]
{rank 0/128} MD step = 243900 step time: 00:00:00.288207 Performance: 34.540 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:08:41,455 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 59.033 -30234 6470.1 -36704 -36704 0.00018572 0.00011429 0.00041907 3.908e+05 2024-05-09 04:09:15,851 INFO [main.py:798]
{rank 0/128} MD step = 244000 step time: 00:00:00.402538 Performance: 34.540 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:09:26,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 59.389 -30344 6509.1 -36853 -36853 0.00020001 0.00033335 0.00030002 3.9091e+05 2024-05-09 04:09:58,302 INFO [main.py:798]
{rank 0/128} MD step = 244100 step time: 00:00:00.387023 Performance: 34.542 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:10:09,778 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 60.097 -30328 6586.7 -36914 -36914 0.00020954 0.00016191 0.00031907 3.9106e+05 2024-05-09 04:10:45,390 INFO [main.py:798]
{rank 0/128} MD step = 244200 step time: 00:00:00.335248 Performance: 34.543 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:10:55,748 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 60.328 -30180 6612 -36792 -36792 0.00036193 0.00011429 0.00051431 3.9125e+05 2024-05-09 04:11:31,601 INFO [main.py:798]
{rank 0/128} MD step = 244300 step time: 00:00:00.300918 Performance: 34.544 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:11:42,290 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 59.931 -30215 6568.5 -36784 -36784 0.00022858 9.5243e-05 0.00038097 3.9141e+05 2024-05-09 04:12:14,351 INFO [main.py:798]
{rank 0/128} MD step = 244400 step time: 00:00:00.339263 Performance: 34.546 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:12:26,947 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 58.722 -30208 6436 -36644 -36644 0.00032383 0.00019049 0.00028573 3.9161e+05 2024-05-09 04:13:01,738 INFO [main.py:798]
{rank 0/128} MD step = 244500 step time: 00:00:00.284037 Performance: 34.547 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:13:13,266 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 59.871 -30231 6561.9 -36793 -36793 0.00022858 7.6195e-05 0.00040002 3.9175e+05 2024-05-09 04:13:46,157 INFO [main.py:798]
{rank 0/128} MD step = 244600 step time: 00:00:00.298651 Performance: 34.548 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:13:57,920 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 60.385 -30196 6618.3 -36815 -36815 0.00019049 0.00019049 0.00046193 3.9191e+05 2024-05-09 04:14:34,680 INFO [main.py:798]
{rank 0/128} MD step = 244700 step time: 00:00:00.278645 Performance: 34.549 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:14:45,124 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 59.199 -30290 6488.2 -36779 -36779 0.00017144 0.00022858 0.00032383 3.9208e+05 2024-05-09 04:15:22,010 INFO [main.py:798]
{rank 0/128} MD step = 244800 step time: 00:00:00.331615 Performance: 34.549 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:15:30,478 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 60.18 -30259 6595.8 -36855 -36855 5.7146e-05 0.00029525 0.00049527 3.9228e+05 2024-05-09 04:16:08,261 INFO [main.py:798]
{rank 0/128} MD step = 244900 step time: 00:00:00.300496 Performance: 34.550 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:16:19,482 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 60.624 -30022 6644.5 -36666 -36666 0.00017144 0.00011429 0.00049527 3.9247e+05 2024-05-09 04:17:06,702 INFO [main.py:798]
{rank 0/128} MD step = 245000 step time: 00:00:00.277894 Performance: 34.548 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:17:17,706 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 61.03 -30067 6689 -36756 -36756 0.00030478 0.00015239 0.00034764 3.9264e+05 2024-05-09 04:17:55,156 INFO [main.py:798]
{rank 0/128} MD step = 245100 step time: 00:00:00.297901 Performance: 34.548 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:18:03,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245100 49020 60.024 -30222 6578.7 -36801 -36801 0.00026668 0.00020954 0.00027144 3.9279e+05 2024-05-09 04:18:44,104 INFO [main.py:798]
{rank 0/128} MD step = 245200 step time: 00:00:00.318454 Performance: 34.549 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:18:55,121 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 60.566 -30081 6638.1 -36719 -36719 0.00030478 0.00026668 0.00049527 3.9296e+05 2024-05-09 04:19:31,668 INFO [main.py:798]
{rank 0/128} MD step = 245300 step time: 00:00:00.327644 Performance: 34.549 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:19:44,729 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 60.209 -30158 6599 -36757 -36757 8.5719e-05 0.00025716 0.00032383 3.9311e+05 2024-05-09 04:20:18,387 INFO [main.py:798]
{rank 0/128} MD step = 245400 step time: 00:00:00.326677 Performance: 34.550 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:20:31,883 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 60.865 -30060 6670.9 -36731 -36731 0.00022858 -7.6195e-05 0.0004286 3.9327e+05 2024-05-09 04:21:08,253 INFO [main.py:798]
{rank 0/128} MD step = 245500 step time: 00:00:00.374044 Performance: 34.550 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:21:22,904 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 60.023 -29954 6578.6 -36532 -36532 0.00025716 7.6195e-05 0.00029525 3.9345e+05 2024-05-09 04:21:56,337 INFO [main.py:798]
{rank 0/128} MD step = 245600 step time: 00:00:00.359219 Performance: 34.551 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 04:22:07,286 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 59.98 -30038 6573.9 -36612 -36612 0.00011429 0.00010953 0.00048574 3.9358e+05 2024-05-09 04:22:41,323 INFO [main.py:798]
{rank 0/128} MD step = 245700 step time: 00:00:00.404478 Performance: 34.552 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 04:22:55,081 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 59.175 -30242 6485.7 -36728 -36728 0.00015239 0.00028573 0.00032859 3.9375e+05 2024-05-09 04:23:29,957 INFO [main.py:798]
{rank 0/128} MD step = 245800 step time: 00:00:00.384045 Performance: 34.553 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 04:23:41,392 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 60.271 -30181 6605.8 -36787 -36787 0.00021906 0.00020954 0.00032383 3.9389e+05 2024-05-09 04:24:14,653 INFO [main.py:798]
{rank 0/128} MD step = 245900 step time: 00:00:00.319443 Performance: 34.554 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 04:24:25,905 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 60.135 -30173 6590.8 -36764 -36764 0.00019049 0.00019049 0.00034288 3.9407e+05 2024-05-09 04:25:03,024 INFO [main.py:798]
{rank 0/128} MD step = 246000 step time: 00:00:00.423261 Performance: 34.555 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 04:25:13,751 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 59.673 -30242 6540.2 -36782 -36782 9.5243e-05 0.00022858 0.00028573 3.9423e+05 2024-05-09 04:25:48,455 INFO [main.py:798]
{rank 0/128} MD step = 246100 step time: 00:00:00.313941 Performance: 34.556 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 04:26:00,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 59.61 -30152 6533.3 -36685 -36685 0.00030478 0.00013334 0.0003524 3.944e+05 2024-05-09 04:26:37,226 INFO [main.py:798]
{rank 0/128} MD step = 246200 step time: 00:00:00.373899 Performance: 34.556 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 04:26:46,829 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 60.259 -30237 6604.5 -36842 -36842 7.6195e-05 0.00030478 0.00030478 3.9453e+05 2024-05-09 04:27:20,854 INFO [main.py:798]
{rank 0/128} MD step = 246300 step time: 00:00:00.321552 Performance: 34.558 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:27:31,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 58.909 -30346 6456.5 -36803 -36803 0.00032383 7.6195e-05 0.0003524 3.947e+05 2024-05-09 04:28:06,562 INFO [main.py:798]
{rank 0/128} MD step = 246400 step time: 00:00:00.293608 Performance: 34.559 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:28:32,617 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 60.269 -30200 6605.6 -36805 -36805 0.00021906 0.00022858 0.00033335 3.9486e+05 2024-05-09 04:29:03,147 INFO [main.py:798]
{rank 0/128} MD step = 246500 step time: 00:00:00.323578 Performance: 34.557 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:29:18,070 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 60.611 -30228 6643.1 -36871 -36871 0.00018096 0.00028573 0.00032383 3.9503e+05 2024-05-09 04:29:51,657 INFO [main.py:798]
{rank 0/128} MD step = 246600 step time: 00:00:00.343629 Performance: 34.558 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:30:03,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246600 49320 59.531 -30221 6524.6 -36746 -36746 0.00018096 9.5243e-05 0.00022858 3.9522e+05 2024-05-09 04:30:37,990 INFO [main.py:798]
{rank 0/128} MD step = 246700 step time: 00:00:00.334271 Performance: 34.559 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:30:50,276 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 59.973 -30368 6573.1 -36941 -36941 0.00019049 0.00019049 0.00026668 3.9539e+05 2024-05-09 04:31:23,305 INFO [main.py:798]
{rank 0/128} MD step = 246800 step time: 00:00:00.298581 Performance: 34.560 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:31:33,604 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 59.527 -30341 6524.2 -36865 -36865 0.00038097 0.00020954 0.00041907 3.9556e+05 2024-05-09 04:32:07,997 INFO [main.py:798]
{rank 0/128} MD step = 246900 step time: 00:00:00.342889 Performance: 34.562 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:32:18,910 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 60.352 -30070 6614.7 -36685 -36685 0.00026668 0.00030478 0.00030478 3.9574e+05 2024-05-09 04:32:52,967 INFO [main.py:798]
{rank 0/128} MD step = 247000 step time: 00:00:00.318988 Performance: 34.563 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:33:04,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 59.53 -30370 6524.5 -36894 -36894 0.00019049 7.6195e-05 0.00049527 3.9587e+05 2024-05-09 04:33:40,268 INFO [main.py:798]
{rank 0/128} MD step = 247100 step time: 00:00:00.355407 Performance: 34.564 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:33:48,391 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 59.374 -30405 6507.5 -36912 -36912 0.00022382 0.00033335 0.00032383 3.9604e+05 2024-05-09 04:34:25,037 INFO [main.py:798]
{rank 0/128} MD step = 247200 step time: 00:00:00.373764 Performance: 34.565 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:34:36,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 59.912 -30271 6566.4 -36837 -36837 -6.667e-05 0.00013334 0.00034288 3.9622e+05 2024-05-09 04:35:12,707 INFO [main.py:798]
{rank 0/128} MD step = 247300 step time: 00:00:00.390748 Performance: 34.566 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:35:23,788 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 59.978 -30076 6573.6 -36650 -36650 0.00034288 0.00011429 0.00023811 3.9641e+05 2024-05-09 04:36:00,660 INFO [main.py:798]
{rank 0/128} MD step = 247400 step time: 00:00:00.328598 Performance: 34.567 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:36:11,829 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 59.325 -30331 6502.1 -36833 -36833 0.00022858 0.00026668 0.00026668 3.9655e+05 2024-05-09 04:36:49,638 INFO [main.py:798]
{rank 0/128} MD step = 247500 step time: 00:00:00.365146 Performance: 34.567 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:37:07,428 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 60.673 -30178 6649.8 -36827 -36827 0.00019049 0.00023811 0.00026668 3.967e+05 2024-05-09 04:37:37,214 INFO [main.py:798]
{rank 0/128} MD step = 247600 step time: 00:00:00.308939 Performance: 34.567 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:37:50,413 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 59.817 -30256 6556 -36812 -36812 0.00020954 0.00015239 0.0004286 3.9684e+05 2024-05-09 04:38:22,880 INFO [main.py:798]
{rank 0/128} MD step = 247700 step time: 00:00:00.283811 Performance: 34.569 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:38:43,761 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 59.89 -30179 6564.1 -36743 -36743 0.0003143 0.00011429 0.00043812 3.9703e+05 2024-05-09 04:39:18,508 INFO [main.py:798]
{rank 0/128} MD step = 247800 step time: 00:00:00.305394 Performance: 34.567 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:39:31,862 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 60.671 -29991 6649.6 -36641 -36641 0.00023811 0.00022858 0.00036193 3.9719e+05 2024-05-09 04:40:08,954 INFO [main.py:798]
{rank 0/128} MD step = 247900 step time: 00:00:00.340651 Performance: 34.567 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:40:20,988 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 60.043 -30280 6580.8 -36861 -36861 5.7146e-05 0 0.00030478 3.9735e+05 2024-05-09 04:40:56,630 INFO [main.py:798]
{rank 0/128} MD step = 248000 step time: 00:00:00.307172 Performance: 34.568 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 04:41:08,265 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 59.748 -30214 6548.5 -36762 -36762 0.00019049 0.00010477 0.00038097 3.9753e+05 2024-05-09 04:41:40,623 INFO [main.py:798]
{rank 0/128} MD step = 248100 step time: 00:00:00.345172 Performance: 34.569 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:41:54,676 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 59.631 -30298 6535.6 -36834 -36834 0.00030478 0 0.00046193 3.9769e+05 2024-05-09 04:42:27,402 INFO [main.py:798]
{rank 0/128} MD step = 248200 step time: 00:00:00.307368 Performance: 34.570 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:42:38,856 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 59.378 -30457 6507.9 -36965 -36965 0.00024763 -1.9049e-05 0.00040478 3.9786e+05 2024-05-09 04:43:15,043 INFO [main.py:798]
{rank 0/128} MD step = 248300 step time: 00:00:00.321279 Performance: 34.571 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:43:26,650 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 59.907 -30283 6565.9 -36849 -36849 0.00011429 0.00016191 0.00038097 3.9803e+05 2024-05-09 04:43:59,244 INFO [main.py:798]
{rank 0/128} MD step = 248400 step time: 00:00:00.306187 Performance: 34.572 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:44:10,310 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 60.904 -30313 6675.1 -36988 -36988 0.00024763 0.00020954 0.00036193 3.9819e+05 2024-05-09 04:44:46,161 INFO [main.py:798]
{rank 0/128} MD step = 248500 step time: 00:00:00.344144 Performance: 34.573 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:44:57,429 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 59.069 -30355 6474 -36829 -36829 0.00028573 0.00011429 0.00049527 3.9837e+05 2024-05-09 04:45:28,370 INFO [main.py:798]
{rank 0/128} MD step = 248600 step time: 00:00:00.341027 Performance: 34.575 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:45:40,396 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 60.15 -30305 6592.5 -36898 -36898 0.00013334 0.00017144 0.00026668 3.9854e+05 2024-05-09 04:46:14,524 INFO [main.py:798]
{rank 0/128} MD step = 248700 step time: 00:00:00.339180 Performance: 34.577 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:46:25,461 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 59.713 -30263 6544.6 -36808 -36808 0.00019049 0.00013334 0.00024763 3.987e+05 2024-05-09 04:46:59,154 INFO [main.py:798]
{rank 0/128} MD step = 248800 step time: 00:00:00.310602 Performance: 34.578 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:47:09,422 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 59.718 -30376 6545.1 -36921 -36921 0.00022858 0.00027621 0.00038097 3.9887e+05 2024-05-09 04:47:45,081 INFO [main.py:798]
{rank 0/128} MD step = 248900 step time: 00:00:00.377708 Performance: 34.579 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:47:55,574 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 59.649 -30353 6537.7 -36891 -36891 0.00032383 0.00012382 0.00047622 3.9905e+05 2024-05-09 04:48:29,418 INFO [main.py:798]
{rank 0/128} MD step = 249000 step time: 00:00:00.347504 Performance: 34.581 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:48:39,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 59.558 -30387 6527.6 -36915 -36915 0.00029525 0.00012382 0.00041907 3.9922e+05 2024-05-09 04:49:14,478 INFO [main.py:798]
{rank 0/128} MD step = 249100 step time: 00:00:00.298511 Performance: 34.582 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:49:29,402 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 60.214 -30308 6599.5 -36908 -36908 0 0.00016191 0.00024763 3.9941e+05 2024-05-09 04:50:04,630 INFO [main.py:798]
{rank 0/128} MD step = 249200 step time: 00:00:00.349587 Performance: 34.582 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:50:13,574 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 59.864 -30313 6561.2 -36874 -36874 0.00026668 0.00020001 0.00020954 3.9961e+05 2024-05-09 04:50:49,103 INFO [main.py:798]
{rank 0/128} MD step = 249300 step time: 00:00:00.329416 Performance: 34.584 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:51:00,983 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 60.738 -30141 6657 -36798 -36798 0.00017144 0.00025716 0.00045717 3.9977e+05 2024-05-09 04:51:38,459 INFO [main.py:798]
{rank 0/128} MD step = 249400 step time: 00:00:00.319731 Performance: 34.584 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:51:49,344 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 60.75 -30286 6658.3 -36945 -36945 0.00034288 0.00022858 0.00030478 3.9992e+05 2024-05-09 04:52:25,117 INFO [main.py:798]
{rank 0/128} MD step = 249500 step time: 00:00:00.375456 Performance: 34.585 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 04:52:38,034 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 61.128 -30161 6699.7 -36860 -36860 0.00023811 2.8573e-05 0.00049527 4.0011e+05 2024-05-09 04:53:08,275 INFO [main.py:798]
{rank 0/128} MD step = 249600 step time: 00:00:00.343534 Performance: 34.587 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:53:18,580 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 59.712 -30364 6544.5 -36909 -36909 0.00017144 0.00024763 0.00040002 4.003e+05 2024-05-09 04:53:52,841 INFO [main.py:798]
{rank 0/128} MD step = 249700 step time: 00:00:00.303164 Performance: 34.588 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:54:09,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249700 49940 61.411 -30114 6730.7 -36844 -36844 0.00015239 0.00024763 0.00021906 4.0048e+05 2024-05-09 04:54:46,983 INFO [main.py:798]
{rank 0/128} MD step = 249800 step time: 00:00:00.341482 Performance: 34.587 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:54:59,626 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 60.42 -30267 6622.1 -36890 -36890 0.00026668 0.00028573 0.00036193 4.0065e+05 2024-05-09 04:55:36,521 INFO [main.py:798]
{rank 0/128} MD step = 249900 step time: 00:00:00.376625 Performance: 34.587 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:55:49,260 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 59.792 -30376 6553.3 -36929 -36929 0.0002524 0.00015239 0.00053336 4.0081e+05 2024-05-09 04:56:23,439 INFO [main.py:798]
{rank 0/128} MD step = 250000 step time: 00:00:00.365538 Performance: 34.588 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:56:35,880 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 59.481 -30308 6519.2 -36827 -36827 0.00032383 0.00011429 0.00034288 4.01e+05 2024-05-09 04:57:11,723 INFO [main.py:798]
{rank 0/128} MD step = 250100 step time: 00:00:00.474092 Performance: 34.588 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:57:20,500 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 59.975 -30314 6573.3 -36887 -36887 0.00020954 0.0002143 0.00044764 4.0114e+05 2024-05-09 04:57:55,077 INFO [main.py:798]
{rank 0/128} MD step = 250200 step time: 00:00:00.335168 Performance: 34.590 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:58:06,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 60.059 -30237 6582.5 -36820 -36820 0.00012382 0.00026668 0.00047622 4.013e+05 2024-05-09 04:58:41,313 INFO [main.py:798]
{rank 0/128} MD step = 250300 step time: 00:00:00.373305 Performance: 34.591 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:58:51,791 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 60.209 -30220 6598.9 -36819 -36819 0.00014287 3.8097e-05 0.0003905 4.0148e+05 2024-05-09 04:59:26,558 INFO [main.py:798]
{rank 0/128} MD step = 250400 step time: 00:00:00.441338 Performance: 34.592 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 04:59:37,821 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 60.453 -30230 6625.7 -36856 -36856 0.00032383 0.00020001 0.00023811 4.0162e+05 2024-05-09 05:00:09,875 INFO [main.py:798]
{rank 0/128} MD step = 250500 step time: 00:00:00.403132 Performance: 34.594 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 05:00:20,735 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 60.841 -30108 6668.2 -36777 -36777 0.00026668 0.00026668 0.00028573 4.0178e+05 2024-05-09 05:00:52,922 INFO [main.py:798]
{rank 0/128} MD step = 250600 step time: 00:00:00.297875 Performance: 34.596 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 05:01:03,173 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 59.887 -30242 6563.7 -36806 -36806 0.00028097 0.00022858 0.00030478 4.0194e+05 2024-05-09 05:01:40,720 INFO [main.py:798]
{rank 0/128} MD step = 250700 step time: 00:00:00.292127 Performance: 34.597 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 05:01:50,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 60.72 -30127 6655 -36782 -36782 0.00015239 0.00020954 0.00029525 4.0211e+05 2024-05-09 05:02:23,662 INFO [main.py:798]
{rank 0/128} MD step = 250800 step time: 00:00:00.343688 Performance: 34.599 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 05:02:35,525 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 59.952 -30366 6570.8 -36937 -36937 0.00027144 0.00019049 0.00040955 4.0229e+05 2024-05-09 05:03:10,805 INFO [main.py:798]
{rank 0/128} MD step = 250900 step time: 00:00:00.327864 Performance: 34.599 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 05:03:24,137 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 59.838 -30180 6558.3 -36739 -36739 0.00010477 -3.8097e-05 0.00054289 4.0244e+05 2024-05-09 05:03:56,678 INFO [main.py:798]
{rank 0/128} MD step = 251000 step time: 00:00:00.396604 Performance: 34.601 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 05:04:07,433 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 60.287 -30210 6607.5 -36817 -36817 0.00013334 0.00010477 0.00033335 4.0261e+05 2024-05-09 05:04:43,737 INFO [main.py:798]
{rank 0/128} MD step = 251100 step time: 00:00:00.412916 Performance: 34.601 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 05:04:55,261 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 61.649 -30142 6756.8 -36898 -36898 0.00022858 8.5719e-05 0.00041907 4.0275e+05 2024-05-09 05:05:28,970 INFO [main.py:798]
{rank 0/128} MD step = 251200 step time: 00:00:00.347302 Performance: 34.603 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 05:05:40,088 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 59.512 -30290 6522.6 -36812 -36812 0.00022858 0.00026668 0.00032859 4.0294e+05 2024-05-09 05:06:13,292 INFO [main.py:798]
{rank 0/128} MD step = 251300 step time: 00:00:00.331757 Performance: 34.604 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:06:24,440 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 60.376 -30231 6617.3 -36848 -36848 0.00022858 0.00022858 0.00034288 4.0311e+05 2024-05-09 05:06:57,470 INFO [main.py:798]
{rank 0/128} MD step = 251400 step time: 00:00:00.340459 Performance: 34.606 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:07:08,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 60.792 -30183 6662.9 -36846 -36846 0.00011429 5.7146e-05 0.00030478 4.0326e+05 2024-05-09 05:07:42,466 INFO [main.py:798]
{rank 0/128} MD step = 251500 step time: 00:00:00.390548 Performance: 34.607 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:07:53,171 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 60.79 -30160 6662.7 -36823 -36823 0.00010477 0.00022858 0.00030478 4.0342e+05 2024-05-09 05:08:26,891 INFO [main.py:798]
{rank 0/128} MD step = 251600 step time: 00:00:00.381531 Performance: 34.609 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:08:46,935 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 60.592 -30151 6640.9 -36792 -36792 0.00011429 0.00022858 0.00049527 4.0359e+05 2024-05-09 05:09:20,169 INFO [main.py:798]
{rank 0/128} MD step = 251700 step time: 00:00:00.333047 Performance: 34.608 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:09:31,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 60.439 -30112 6624.2 -36736 -36736 0.00034288 0.00019049 0.00022858 4.0377e+05 2024-05-09 05:10:06,160 INFO [main.py:798]
{rank 0/128} MD step = 251800 step time: 00:00:00.361796 Performance: 34.609 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:10:35,348 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 59.864 -30108 6561.2 -36669 -36669 0.00021906 0.00024763 0.00030478 4.039e+05 2024-05-09 05:11:02,216 INFO [main.py:798]
{rank 0/128} MD step = 251900 step time: 00:00:00.288061 Performance: 34.607 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:11:16,155 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 59.933 -30138 6568.7 -36707 -36707 0.00010477 0.00026668 0.00025716 4.0405e+05 2024-05-09 05:11:47,682 INFO [main.py:798]
{rank 0/128} MD step = 252000 step time: 00:00:00.310882 Performance: 34.608 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:12:00,828 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 58.495 -30299 6411.2 -36710 -36710 0.00015239 0.00026192 0.00048574 4.0422e+05 2024-05-09 05:12:37,437 INFO [main.py:798]
{rank 0/128} MD step = 252100 step time: 00:00:00.349772 Performance: 34.608 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:13:01,471 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 60.257 -30118 6604.3 -36722 -36722 0 9.5243e-05 0.00033811 4.0439e+05 2024-05-09 05:13:33,046 INFO [main.py:798]
{rank 0/128} MD step = 252200 step time: 00:00:00.367031 Performance: 34.607 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:13:49,624 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 59.936 -30237 6569.1 -36806 -36806 8.5719e-05 0.00015239 0.00038097 4.0454e+05 2024-05-09 05:14:23,422 INFO [main.py:798]
{rank 0/128} MD step = 252300 step time: 00:00:00.337046 Performance: 34.607 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:14:39,044 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 59.675 -30179 6540.4 -36719 -36719 0.00015239 0.00019049 0.0003905 4.047e+05 2024-05-09 05:15:13,923 INFO [main.py:798]
{rank 0/128} MD step = 252400 step time: 00:00:00.321924 Performance: 34.607 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:15:25,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 60.953 -30030 6680.5 -36711 -36711 0.00029525 0.00024763 0.00041907 4.0488e+05 2024-05-09 05:16:04,914 INFO [main.py:798]
{rank 0/128} MD step = 252500 step time: 00:00:00.421668 Performance: 34.606 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:16:20,289 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 59.252 -30163 6494.1 -36658 -36658 0.00011429 0.00025716 0.00026668 4.0503e+05 2024-05-09 05:16:56,162 INFO [main.py:798]
{rank 0/128} MD step = 252600 step time: 00:00:00.393021 Performance: 34.606 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:17:09,300 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 59.502 -30136 6521.5 -36658 -36658 5.7146e-05 0.00034288 0.00036193 4.0523e+05 2024-05-09 05:17:41,530 INFO [main.py:798]
{rank 0/128} MD step = 252700 step time: 00:00:00.328207 Performance: 34.607 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:17:56,117 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 60.053 -30110 6581.9 -36692 -36692 0.00013334 0.00019049 0.00046669 4.0541e+05 2024-05-09 05:18:32,422 INFO [main.py:798]
{rank 0/128} MD step = 252800 step time: 00:00:00.356648 Performance: 34.607 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:18:43,938 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 60.084 -30067 6585.3 -36653 -36653 0.00017144 0.00022858 0.00049527 4.0556e+05 2024-05-09 05:19:22,190 INFO [main.py:798]
{rank 0/128} MD step = 252900 step time: 00:00:00.367031 Performance: 34.607 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 05:19:35,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 59.939 -29952 6569.4 -36522 -36522 0.00023811 0.00017144 0.00034288 4.0571e+05 2024-05-09 05:20:09,821 INFO [main.py:798]
{rank 0/128} MD step = 253000 step time: 00:00:00.306267 Performance: 34.608 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:20:21,468 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 60.339 -30108 6613.2 -36721 -36721 0.00027621 0.00025716 0.00044764 4.0586e+05 2024-05-09 05:20:56,704 INFO [main.py:798]
{rank 0/128} MD step = 253100 step time: 00:00:00.318889 Performance: 34.608 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:21:08,497 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 60.882 -29905 6672.7 -36578 -36578 3.8097e-05 0.00030478 0.00037859 4.0608e+05 2024-05-09 05:21:45,071 INFO [main.py:798]
{rank 0/128} MD step = 253200 step time: 00:00:00.316289 Performance: 34.609 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:21:56,462 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 60.256 -30071 6604.1 -36675 -36675 0.00024763 0.00018096 0.00030478 4.0622e+05 2024-05-09 05:22:33,141 INFO [main.py:798]
{rank 0/128} MD step = 253300 step time: 00:00:00.340115 Performance: 34.609 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:22:45,470 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 60.598 -29883 6641.6 -36525 -36525 9.5243e-05 0.00021906 0.00041907 4.0641e+05 2024-05-09 05:23:22,169 INFO [main.py:798]
{rank 0/128} MD step = 253400 step time: 00:00:00.338326 Performance: 34.610 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:23:33,783 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 59.779 -30062 6551.9 -36614 -36614 0.00026668 0.00026192 0.0004286 4.0657e+05 2024-05-09 05:24:05,892 INFO [main.py:798]
{rank 0/128} MD step = 253500 step time: 00:00:00.306311 Performance: 34.611 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:24:17,882 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 60.721 -30106 6655.1 -36761 -36761 0.00019049 0.00015239 0.00032383 4.0672e+05 2024-05-09 05:24:54,973 INFO [main.py:798]
{rank 0/128} MD step = 253600 step time: 00:00:00.386973 Performance: 34.612 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:25:05,619 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 59.782 -30208 6552.2 -36760 -36760 0.00020001 0.00030002 0.00032383 4.0685e+05 2024-05-09 05:25:41,990 INFO [main.py:798]
{rank 0/128} MD step = 253700 step time: 00:00:00.417981 Performance: 34.612 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:25:52,129 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 60.055 -30068 6582.1 -36650 -36650 0.00015715 0.00024763 0.00045717 4.0704e+05 2024-05-09 05:26:29,609 INFO [main.py:798]
{rank 0/128} MD step = 253800 step time: 00:00:00.430277 Performance: 34.613 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:26:40,471 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 60.137 -30026 6591.1 -36618 -36618 0.00018096 0.00027144 0.00034288 4.0721e+05 2024-05-09 05:27:16,368 INFO [main.py:798]
{rank 0/128} MD step = 253900 step time: 00:00:00.402548 Performance: 34.614 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:27:29,155 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 60.452 -30021 6625.6 -36647 -36647 0.00015239 0.00010477 0.00024763 4.0737e+05 2024-05-09 05:28:02,871 INFO [main.py:798]
{rank 0/128} MD step = 254000 step time: 00:00:00.337852 Performance: 34.615 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:28:14,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 60.101 -30089 6587.1 -36676 -36676 0.00027621 0.00020954 0.00034288 4.0752e+05 2024-05-09 05:28:50,696 INFO [main.py:798]
{rank 0/128} MD step = 254100 step time: 00:00:00.302656 Performance: 34.615 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:29:00,919 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 60.023 -30106 6578.6 -36685 -36685 0.00022858 0.00022858 0.00026668 4.0768e+05 2024-05-09 05:29:37,609 INFO [main.py:798]
{rank 0/128} MD step = 254200 step time: 00:00:00.364130 Performance: 34.616 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:29:50,003 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 60.237 -30193 6602.1 -36795 -36795 0.00021906 7.8576e-05 0.00034288 4.0785e+05 2024-05-09 05:30:20,072 INFO [main.py:798]
{rank 0/128} MD step = 254300 step time: 00:00:00.303227 Performance: 34.618 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:30:32,474 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 59.376 -30310 6507.7 -36818 -36818 0.00032383 0.00019049 0.00043812 4.0798e+05 2024-05-09 05:31:07,377 INFO [main.py:798]
{rank 0/128} MD step = 254400 step time: 00:00:00.297646 Performance: 34.619 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:31:21,640 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 60.718 -29930 6654.7 -36584 -36584 0.00024763 0.00027621 0.00020001 4.0817e+05 2024-05-09 05:31:59,737 INFO [main.py:798]
{rank 0/128} MD step = 254500 step time: 00:00:00.413546 Performance: 34.618 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:32:12,266 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 59.727 -30107 6546.2 -36653 -36653 0 0.00034288 0.00036193 4.0834e+05 2024-05-09 05:32:51,692 INFO [main.py:798]
{rank 0/128} MD step = 254600 step time: 00:00:00.447682 Performance: 34.618 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:33:03,456 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 60.149 -30161 6592.4 -36753 -36753 0.00019049 0.00022858 0.00020954 4.0852e+05 2024-05-09 05:33:36,870 INFO [main.py:798]
{rank 0/128} MD step = 254700 step time: 00:00:00.407460 Performance: 34.619 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 05:33:44,006 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 60.373 -30207 6617 -36824 -36824 0.00022858 0.00018096 0.00029525 4.0868e+05 2024-05-09 05:34:18,966 INFO [main.py:798]
{rank 0/128} MD step = 254800 step time: 00:00:00.323361 Performance: 34.621 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:34:29,282 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 60.534 -30183 6634.6 -36817 -36817 0.00034288 0.00023811 0.00039526 4.0883e+05 2024-05-09 05:34:59,367 INFO [main.py:798]
{rank 0/128} MD step = 254900 step time: 00:00:00.386679 Performance: 34.624 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:35:10,047 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 60.187 -30264 6596.6 -36861 -36861 0.00012382 0.00018572 0.00045717 4.09e+05 2024-05-09 05:35:42,138 INFO [main.py:798]
{rank 0/128} MD step = 255000 step time: 00:00:00.379476 Performance: 34.626 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:35:58,852 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 59.975 -30289 6573.4 -36863 -36863 0.00022858 0.00030478 0.00022858 4.0915e+05 2024-05-09 05:36:30,718 INFO [main.py:798]
{rank 0/128} MD step = 255100 step time: 00:00:00.342696 Performance: 34.626 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:36:43,365 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 59.552 -30311 6527 -36838 -36838 0.00031907 0.00030478 0.00030478 4.0931e+05 2024-05-09 05:37:18,255 INFO [main.py:798]
{rank 0/128} MD step = 255200 step time: 00:00:00.335586 Performance: 34.627 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:37:28,552 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 60.16 -30148 6593.6 -36742 -36742 0.00029525 0.00020954 0.00041907 4.0949e+05 2024-05-09 05:38:02,700 INFO [main.py:798]
{rank 0/128} MD step = 255300 step time: 00:00:00.305460 Performance: 34.628 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:38:15,868 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 60.322 -30084 6611.3 -36696 -36696 0.00028097 0.00026668 0.00034288 4.0966e+05 2024-05-09 05:38:48,915 INFO [main.py:798]
{rank 0/128} MD step = 255400 step time: 00:00:00.288375 Performance: 34.629 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:38:59,306 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 59.917 -30182 6566.9 -36749 -36749 0.00026668 0.0003524 0.00030478 4.0982e+05 2024-05-09 05:39:32,455 INFO [main.py:798]
{rank 0/128} MD step = 255500 step time: 00:00:00.348915 Performance: 34.631 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:39:42,507 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 59.57 -30320 6528.9 -36849 -36849 0.00026668 0.00026668 0.00030478 4.0995e+05 2024-05-09 05:40:23,983 INFO [main.py:798]
{rank 0/128} MD step = 255600 step time: 00:00:00.338767 Performance: 34.630 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:40:35,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 60.029 -30245 6579.3 -36824 -36824 0.00015239 0.00019049 0.00051431 4.1014e+05 2024-05-09 05:41:13,510 INFO [main.py:798]
{rank 0/128} MD step = 255700 step time: 00:00:00.420709 Performance: 34.631 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:41:24,070 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 59.163 -30273 6484.3 -36757 -36757 0.00034288 0.00026668 0.00027382 4.1031e+05 2024-05-09 05:41:56,909 INFO [main.py:798]
{rank 0/128} MD step = 255800 step time: 00:00:00.335112 Performance: 34.632 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:42:08,497 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 59.959 -30317 6571.6 -36889 -36889 0.00026668 0.00017144 0.00022858 4.1046e+05 2024-05-09 05:42:45,946 INFO [main.py:798]
{rank 0/128} MD step = 255900 step time: 00:00:00.311681 Performance: 34.633 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:43:09,489 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 59.956 -30191 6571.3 -36762 -36762 0.00016191 0.00023811 0.00036193 4.1066e+05 2024-05-09 05:43:47,219 INFO [main.py:798]
{rank 0/128} MD step = 256000 step time: 00:00:00.310528 Performance: 34.629 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:43:57,342 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 60.804 -30164 6664.2 -36828 -36828 -1.9049e-05 0.00029764 0.00050479 4.1082e+05 2024-05-09 05:44:35,460 INFO [main.py:798]
{rank 0/128} MD step = 256100 step time: 00:00:00.345770 Performance: 34.630 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:44:44,946 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 60.574 -30129 6639 -36768 -36768 0.00015239 0.00026192 0.00054765 4.1101e+05 2024-05-09 05:45:22,895 INFO [main.py:798]
{rank 0/128} MD step = 256200 step time: 00:00:00.331779 Performance: 34.631 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:45:36,889 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 59.764 -30208 6550.2 -36759 -36759 0.00027621 0.00028573 0.00034288 4.1116e+05 2024-05-09 05:46:10,413 INFO [main.py:798]
{rank 0/128} MD step = 256300 step time: 00:00:00.358867 Performance: 34.631 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:46:22,064 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 60.067 -30344 6583.4 -36928 -36928 0.00018096 0.00017144 0.00019049 4.1131e+05 2024-05-09 05:46:59,401 INFO [main.py:798]
{rank 0/128} MD step = 256400 step time: 00:00:00.359325 Performance: 34.631 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:47:09,451 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 59.367 -30311 6506.7 -36817 -36817 0.00022858 0.00015239 0.00030478 4.115e+05 2024-05-09 05:47:44,647 INFO [main.py:798]
{rank 0/128} MD step = 256500 step time: 00:00:00.381054 Performance: 34.633 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:48:04,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 60.515 -30172 6632.6 -36804 -36804 0.00013334 0.00034288 0.0003905 4.1166e+05 2024-05-09 05:48:36,039 INFO [main.py:798]
{rank 0/128} MD step = 256600 step time: 00:00:00.413125 Performance: 34.632 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:48:48,175 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 59.518 -30247 6523.2 -36770 -36770 0.0003143 0.00040002 0.00032383 4.1185e+05 2024-05-09 05:49:25,053 INFO [main.py:798]
{rank 0/128} MD step = 256700 step time: 00:00:00.395813 Performance: 34.633 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:49:34,888 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 59.163 -30387 6484.3 -36871 -36871 0.00016191 0.00034288 0.00041907 4.1198e+05 2024-05-09 05:50:06,069 INFO [main.py:798]
{rank 0/128} MD step = 256800 step time: 00:00:00.353012 Performance: 34.635 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:50:16,828 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 59.423 -30394 6512.9 -36907 -36907 0.00023811 0.00022858 0.00040002 4.1215e+05 2024-05-09 05:50:52,755 INFO [main.py:798]
{rank 0/128} MD step = 256900 step time: 00:00:00.334678 Performance: 34.636 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:51:04,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 59.868 -30176 6561.6 -36738 -36738 0.00030478 0.00022858 0.00041907 4.1233e+05 2024-05-09 05:51:39,695 INFO [main.py:798]
{rank 0/128} MD step = 257000 step time: 00:00:00.356099 Performance: 34.637 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:51:50,571 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 59.87 -30092 6561.8 -36654 -36654 0.00015239 0.00026668 0.00039288 4.125e+05 2024-05-09 05:52:20,207 INFO [main.py:798]
{rank 0/128} MD step = 257100 step time: 00:00:00.313552 Performance: 34.639 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:52:36,248 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 59.816 -30136 6555.9 -36692 -36692 0.00019049 0.00024763 0.0003524 4.1267e+05 2024-05-09 05:53:13,336 INFO [main.py:798]
{rank 0/128} MD step = 257200 step time: 00:00:00.341411 Performance: 34.638 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:53:24,131 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 60.025 -30160 6578.8 -36739 -36739 0.00028573 0.00022858 0.00036193 4.1283e+05 2024-05-09 05:54:07,425 INFO [main.py:798]
{rank 0/128} MD step = 257300 step time: 00:00:00.350271 Performance: 34.637 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 05:54:19,215 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 60.923 -30130 6677.3 -36807 -36807 0.00021906 0.00026668 0.00043812 4.1299e+05 2024-05-09 05:54:54,995 INFO [main.py:798]
{rank 0/128} MD step = 257400 step time: 00:00:00.323298 Performance: 34.638 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:55:05,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257400 51480 59.976 -30118 6573.4 -36692 -36692 0.00021906 0.00019049 0.00022858 4.132e+05 2024-05-09 05:55:37,958 INFO [main.py:798]
{rank 0/128} MD step = 257500 step time: 00:00:00.444786 Performance: 34.640 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:55:49,815 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 59.632 -30330 6535.8 -36865 -36865 0.00015239 0.00030478 0.00030478 4.133e+05 2024-05-09 05:56:22,032 INFO [main.py:798]
{rank 0/128} MD step = 257600 step time: 00:00:00.373607 Performance: 34.641 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:56:33,919 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 59.709 -30429 6544.1 -36973 -36973 0.00019049 0.00026668 0.00047622 4.1346e+05 2024-05-09 05:57:08,626 INFO [main.py:798]
{rank 0/128} MD step = 257700 step time: 00:00:00.348802 Performance: 34.642 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:57:20,432 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 60.644 -30079 6646.7 -36725 -36725 0.00026668 0.00022858 0.00026668 4.1365e+05 2024-05-09 05:57:55,888 INFO [main.py:798]
{rank 0/128} MD step = 257800 step time: 00:00:00.395725 Performance: 34.643 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:58:07,899 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 60.088 -30229 6585.7 -36814 -36814 0.00026668 0.00022858 0.00030478 4.1381e+05 2024-05-09 05:58:38,438 INFO [main.py:798]
{rank 0/128} MD step = 257900 step time: 00:00:00.318053 Performance: 34.645 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:58:50,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257900 51580 60.308 -30161 6609.8 -36770 -36770 0.00032383 0.00032383 0.00024763 4.14e+05 2024-05-09 05:59:26,250 INFO [main.py:798]
{rank 0/128} MD step = 258000 step time: 00:00:00.373384 Performance: 34.645 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 05:59:36,766 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 59.64 -30129 6536.7 -36666 -36666 0.00026668 0.00038097 0.00041907 4.1415e+05 2024-05-09 06:00:11,818 INFO [main.py:798]
{rank 0/128} MD step = 258100 step time: 00:00:00.346831 Performance: 34.646 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:00:23,863 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 60.544 -30090 6635.7 -36726 -36726 0.00026668 0.00020001 0.00020001 4.1433e+05 2024-05-09 06:00:57,520 INFO [main.py:798]
{rank 0/128} MD step = 258200 step time: 00:00:00.306739 Performance: 34.648 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:01:10,619 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 59.784 -30158 6552.4 -36711 -36711 0.0002524 0.00015239 0.00043812 4.1449e+05 2024-05-09 06:01:45,560 INFO [main.py:798]
{rank 0/128} MD step = 258300 step time: 00:00:00.289775 Performance: 34.648 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:01:56,843 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 59.291 -30333 6498.4 -36832 -36832 0.00033335 0.00024763 0.00024763 4.1462e+05 2024-05-09 06:02:29,650 INFO [main.py:798]
{rank 0/128} MD step = 258400 step time: 00:00:00.266147 Performance: 34.650 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:02:40,017 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 59.068 -30449 6474 -36923 -36923 0.00013096 0.00019049 0.00030478 4.1477e+05 2024-05-09 06:03:21,370 INFO [main.py:798]
{rank 0/128} MD step = 258500 step time: 00:00:00.344398 Performance: 34.649 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:03:34,769 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 60.682 -30195 6650.9 -36846 -36846 0.00030478 0.00010953 0.00043812 4.1495e+05 2024-05-09 06:04:07,927 INFO [main.py:798]
{rank 0/128} MD step = 258600 step time: 00:00:00.308038 Performance: 34.650 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:04:18,609 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 60.377 -30110 6617.4 -36728 -36728 0.00011429 0.00021906 0.00030478 4.1511e+05 2024-05-09 06:04:56,618 INFO [main.py:798]
{rank 0/128} MD step = 258700 step time: 00:00:00.330233 Performance: 34.650 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:05:09,435 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 58.772 -30378 6441.4 -36819 -36819 0.00022858 0.00015239 0.00045717 4.1529e+05 2024-05-09 06:05:43,527 INFO [main.py:798]
{rank 0/128} MD step = 258800 step time: 00:00:00.411618 Performance: 34.651 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:05:51,429 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 59.877 -30319 6562.6 -36882 -36882 0.00030478 0.00033335 0.00023811 4.1545e+05 2024-05-09 06:06:29,168 INFO [main.py:798]
{rank 0/128} MD step = 258900 step time: 00:00:00.360437 Performance: 34.652 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:06:40,264 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 58.863 -30300 6451.5 -36751 -36751 0.0003143 0.00030478 0.00038097 4.1563e+05 2024-05-09 06:07:14,879 INFO [main.py:798]
{rank 0/128} MD step = 259000 step time: 00:00:00.427640 Performance: 34.653 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:07:28,634 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 60.432 -30299 6623.4 -36922 -36922 0.00020954 0.0003524 0.00041907 4.1579e+05 2024-05-09 06:08:01,149 INFO [main.py:798]
{rank 0/128} MD step = 259100 step time: 00:00:00.361281 Performance: 34.654 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 06:08:13,351 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 60.383 -30282 6618.1 -36900 -36900 0.00012382 0.00022858 0.00047622 4.1593e+05 2024-05-09 06:08:47,490 INFO [main.py:798]
{rank 0/128} MD step = 259200 step time: 00:00:00.328681 Performance: 34.655 ns/day 0.693 hours/ns 2.006 steps/s 2024-05-09 06:09:00,650 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 60.159 -30350 6593.5 -36943 -36943 0.00018096 0.00034288 0.00032383 4.1613e+05 2024-05-09 06:09:36,332 INFO [main.py:798]
{rank 0/128} MD step = 259300 step time: 00:00:00.346857 Performance: 34.656 ns/day 0.693 hours/ns 2.006 steps/s 2024-05-09 06:09:49,213 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 58.864 -30493 6451.6 -36945 -36945 0.00026192 0.00024763 0.00019049 4.1628e+05 2024-05-09 06:10:21,637 INFO [main.py:798]
{rank 0/128} MD step = 259400 step time: 00:00:00.399723 Performance: 34.657 ns/day 0.693 hours/ns 2.006 steps/s 2024-05-09 06:10:33,584 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 59.724 -30321 6545.8 -36867 -36867 0.00029525 0.00011429 0.00039526 4.1646e+05 2024-05-09 06:11:07,094 INFO [main.py:798]
{rank 0/128} MD step = 259500 step time: 00:00:00.346714 Performance: 34.658 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:11:17,974 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 59.769 -30341 6550.8 -36891 -36891 0.00027144 0.00027621 0.00033335 4.1662e+05 2024-05-09 06:11:54,004 INFO [main.py:798]
{rank 0/128} MD step = 259600 step time: 00:00:00.313004 Performance: 34.659 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:12:06,405 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 59.944 -30379 6569.9 -36949 -36949 0.00019049 0.00030478 0.00041907 4.1676e+05 2024-05-09 06:12:41,899 INFO [main.py:798]
{rank 0/128} MD step = 259700 step time: 00:00:00.407033 Performance: 34.659 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:12:52,554 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 60.642 -30221 6646.4 -36867 -36867 0.00034288 8.5719e-05 0.00032383 4.1694e+05 2024-05-09 06:13:29,787 INFO [main.py:798]
{rank 0/128} MD step = 259800 step time: 00:00:00.407918 Performance: 34.660 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:13:41,703 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 59.426 -30278 6513.1 -36792 -36792 6.667e-05 0.0003143 0.00034288 4.171e+05 2024-05-09 06:14:13,167 INFO [main.py:798]
{rank 0/128} MD step = 259900 step time: 00:00:00.405541 Performance: 34.662 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:14:23,778 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 59.465 -30485 6517.4 -37003 -37003 0.00016191 0.00022858 0.00030478 4.1722e+05 2024-05-09 06:14:58,271 INFO [main.py:798]
{rank 0/128} MD step = 260000 step time: 00:00:00.408789 Performance: 34.663 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:15:08,441 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 59.805 -30248 6554.7 -36803 -36803 0.00028573 0.00026668 0.00053336 4.1742e+05 2024-05-09 06:15:44,426 INFO [main.py:798]
{rank 0/128} MD step = 260100 step time: 00:00:00.334640 Performance: 34.664 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:15:54,934 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 60.485 -30244 6629.2 -36874 -36874 0.00017144 0.00026668 0.00032383 4.1757e+05 2024-05-09 06:16:32,432 INFO [main.py:798]
{rank 0/128} MD step = 260200 step time: 00:00:00.400751 Performance: 34.664 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:16:43,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260200 52040 60.126 -30304 6589.9 -36894 -36894 0.00030478 0.00026668 0.00049527 4.1773e+05 2024-05-09 06:17:14,583 INFO [main.py:798]
{rank 0/128} MD step = 260300 step time: 00:00:00.346442 Performance: 34.666 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:17:24,996 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 59.468 -30412 6517.8 -36930 -36930 0.00015239 0.00020954 0.00030954 4.1788e+05 2024-05-09 06:17:58,183 INFO [main.py:798]
{rank 0/128} MD step = 260400 step time: 00:00:00.324316 Performance: 34.668 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:18:08,632 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 59.836 -30220 6558.1 -36778 -36778 0.00028573 0.00026668 0.00022858 4.1806e+05 2024-05-09 06:18:42,622 INFO [main.py:798]
{rank 0/128} MD step = 260500 step time: 00:00:00.375104 Performance: 34.669 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:18:54,246 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 60.056 -30241 6582.2 -36824 -36824 0.00015239 0.00011429 0.00036193 4.1822e+05 2024-05-09 06:19:26,334 INFO [main.py:798]
{rank 0/128} MD step = 260600 step time: 00:00:00.340227 Performance: 34.671 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:19:36,995 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 60.334 -30197 6612.6 -36809 -36809 0.00031907 0.00020001 0.00045717 4.1841e+05 2024-05-09 06:20:12,022 INFO [main.py:798]
{rank 0/128} MD step = 260700 step time: 00:00:00.363097 Performance: 34.672 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 06:20:22,711 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 59.862 -30269 6561 -36830 -36830 0.00012382 0.00018096 0.00030478 4.1856e+05 2024-05-09 06:20:59,533 INFO [main.py:798]
{rank 0/128} MD step = 260800 step time: 00:00:00.377126 Performance: 34.673 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:21:09,619 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 59.214 -30284 6490 -36774 -36774 0.00019049 0.00019049 0.00034288 4.1873e+05 2024-05-09 06:21:45,446 INFO [main.py:798]
{rank 0/128} MD step = 260900 step time: 00:00:00.355518 Performance: 34.674 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:21:56,915 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 59.661 -30253 6538.9 -36792 -36792 0.00029525 0.00016429 0.00037145 4.189e+05 2024-05-09 06:22:30,936 INFO [main.py:798]
{rank 0/128} MD step = 261000 step time: 00:00:00.353283 Performance: 34.675 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:22:43,898 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 59.965 -30266 6572.2 -36839 -36839 0.00028573 0.00024763 0.00021906 4.1906e+05 2024-05-09 06:23:17,750 INFO [main.py:798]
{rank 0/128} MD step = 261100 step time: 00:00:00.313309 Performance: 34.676 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:23:27,987 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 60.44 -30159 6624.3 -36784 -36784 0.00027621 0.00030478 0.00045717 4.1922e+05 2024-05-09 06:24:05,887 INFO [main.py:798]
{rank 0/128} MD step = 261200 step time: 00:00:00.364386 Performance: 34.676 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:24:16,164 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 60.471 -30093 6627.7 -36720 -36720 0.00022858 0.00017144 0.00040002 4.1941e+05 2024-05-09 06:24:48,618 INFO [main.py:798]
{rank 0/128} MD step = 261300 step time: 00:00:00.314785 Performance: 34.678 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:25:00,576 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 59.889 -30199 6563.9 -36763 -36763 0.00026668 0.00037145 0.00041907 4.1958e+05 2024-05-09 06:25:35,028 INFO [main.py:798]
{rank 0/128} MD step = 261400 step time: 00:00:00.336724 Performance: 34.679 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:25:48,464 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 60.56 -30178 6637.5 -36816 -36816 0.00021906 0.00026668 0.00038574 4.1973e+05 2024-05-09 06:26:19,015 INFO [main.py:798]
{rank 0/128} MD step = 261500 step time: 00:00:00.324558 Performance: 34.681 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:26:31,684 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 60.034 -30184 6579.8 -36764 -36764 0.00020001 0.00026668 0.00049527 4.1993e+05 2024-05-09 06:27:06,811 INFO [main.py:798]
{rank 0/128} MD step = 261600 step time: 00:00:00.390956 Performance: 34.681 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:27:17,931 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 59.969 -30297 6572.7 -36869 -36869 0.00020954 0.00028573 0.00052384 4.2008e+05 2024-05-09 06:27:52,424 INFO [main.py:798]
{rank 0/128} MD step = 261700 step time: 00:00:00.363775 Performance: 34.682 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:28:03,040 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 59.479 -30300 6519 -36819 -36819 0.00034288 0.00020954 0.00034288 4.2025e+05 2024-05-09 06:28:36,361 INFO [main.py:798]
{rank 0/128} MD step = 261800 step time: 00:00:00.369583 Performance: 34.684 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:28:47,731 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 59.243 -30352 6493.1 -36845 -36845 0.00030478 0.00026668 0.00034288 4.2042e+05 2024-05-09 06:29:23,068 INFO [main.py:798]
{rank 0/128} MD step = 261900 step time: 00:00:00.317526 Performance: 34.685 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:29:34,285 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 60.27 -30264 6605.7 -36869 -36869 0.00024763 0.00030478 0.00040002 4.2057e+05 2024-05-09 06:30:10,143 INFO [main.py:798]
{rank 0/128} MD step = 262000 step time: 00:00:00.307094 Performance: 34.685 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:30:21,556 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 60.261 -30312 6604.7 -36917 -36917 0.00027144 0.00034288 0.00049527 4.2072e+05 2024-05-09 06:30:58,385 INFO [main.py:798]
{rank 0/128} MD step = 262100 step time: 00:00:00.265867 Performance: 34.686 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:31:19,295 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 60.572 -30189 6638.8 -36828 -36828 0.00025716 0.00011429 0.00022858 4.2091e+05 2024-05-09 06:31:53,648 INFO [main.py:798]
{rank 0/128} MD step = 262200 step time: 00:00:00.295895 Performance: 34.684 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:32:05,106 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 59.398 -30484 6510.1 -36995 -36995 0.00026192 0.00025716 0.00038097 4.2108e+05 2024-05-09 06:32:37,411 INFO [main.py:798]
{rank 0/128} MD step = 262300 step time: 00:00:00.362126 Performance: 34.686 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:32:47,488 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 60.647 -30089 6647 -36736 -36736 0.00020001 0.00025716 0.00047622 4.2129e+05 2024-05-09 06:33:20,653 INFO [main.py:798]
{rank 0/128} MD step = 262400 step time: 00:00:00.315365 Performance: 34.688 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:33:30,304 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 59.63 -30189 6535.6 -36724 -36724 0.00026668 0.00024763 0.00043812 4.2147e+05 2024-05-09 06:34:07,856 INFO [main.py:798]
{rank 0/128} MD step = 262500 step time: 00:00:00.357373 Performance: 34.688 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:34:21,002 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 59.925 -30356 6567.9 -36924 -36924 0.00024763 3.8097e-05 0.00036193 4.216e+05 2024-05-09 06:34:53,881 INFO [main.py:798]
{rank 0/128} MD step = 262600 step time: 00:00:00.340987 Performance: 34.689 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 06:35:04,171 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 59.945 -30360 6570 -36930 -36930 0.00022858 0.00028573 0.00034288 4.2177e+05 2024-05-09 06:35:36,856 INFO [main.py:798]
{rank 0/128} MD step = 262700 step time: 00:00:00.377798 Performance: 34.691 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:35:48,257 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 59.499 -30416 6521.2 -36937 -36937 0.00029525 0.00023811 0.00023811 4.2194e+05 2024-05-09 06:36:22,426 INFO [main.py:798]
{rank 0/128} MD step = 262800 step time: 00:00:00.360298 Performance: 34.692 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:36:33,850 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 60.226 -30240 6600.9 -36841 -36841 0.00026668 0.00032383 0.00043812 4.2214e+05 2024-05-09 06:37:10,018 INFO [main.py:798]
{rank 0/128} MD step = 262900 step time: 00:00:00.316534 Performance: 34.693 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:37:20,371 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 60.244 -30212 6602.9 -36815 -36815 0.00020001 0.00020001 0.00033811 4.2229e+05 2024-05-09 06:37:55,552 INFO [main.py:798]
{rank 0/128} MD step = 263000 step time: 00:00:00.370354 Performance: 34.694 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:38:05,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 59.933 -30117 6568.8 -36685 -36685 0.00020954 0.00011429 0.00028573 4.225e+05 2024-05-09 06:38:49,297 INFO [main.py:798]
{rank 0/128} MD step = 263100 step time: 00:00:00.404707 Performance: 34.693 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:38:57,487 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 60.571 -29988 6638.7 -36626 -36626 0.00024763 0.00022858 0.00049527 4.2268e+05 2024-05-09 06:39:32,410 INFO [main.py:798]
{rank 0/128} MD step = 263200 step time: 00:00:00.359393 Performance: 34.695 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:39:42,616 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 59.433 -30399 6514 -36913 -36913 0.00022858 0.00025716 0.00029525 4.2283e+05 2024-05-09 06:40:24,725 INFO [main.py:798]
{rank 0/128} MD step = 263300 step time: 00:00:00.306969 Performance: 34.694 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:40:35,322 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 59.98 -30350 6573.9 -36924 -36924 0.00020954 0.00022858 0.00034288 4.2298e+05 2024-05-09 06:41:11,851 INFO [main.py:798]
{rank 0/128} MD step = 263400 step time: 00:00:00.313523 Performance: 34.695 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:41:23,222 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 60 -30397 6576.1 -36973 -36973 0.00028573 0.00029525 0.00030478 4.2314e+05 2024-05-09 06:41:59,455 INFO [main.py:798]
{rank 0/128} MD step = 263500 step time: 00:00:00.347835 Performance: 34.696 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:42:10,896 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 60.188 -30640 6596.6 -37237 -37237 0.00019049 0.00019049 0.00027621 4.2325e+05 2024-05-09 06:42:42,545 INFO [main.py:798]
{rank 0/128} MD step = 263600 step time: 00:00:00.346508 Performance: 34.697 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:42:54,216 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 60.183 -31021 6596.2 -37617 -37617 0.00026668 0.00026668 0.00040002 4.2342e+05 2024-05-09 06:43:30,313 INFO [main.py:798]
{rank 0/128} MD step = 263700 step time: 00:00:00.385475 Performance: 34.698 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:43:41,378 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 60.534 -31193 6634.6 -37828 -37828 0.00023811 -1.9049e-05 0.00032859 4.236e+05 2024-05-09 06:44:18,933 INFO [main.py:798]
{rank 0/128} MD step = 263800 step time: 00:00:00.268573 Performance: 34.698 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:44:29,696 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 59.558 -31361 6527.6 -37888 -37888 0.00022858 -3.8097e-05 0.00021906 4.2375e+05 2024-05-09 06:45:06,242 INFO [main.py:798]
{rank 0/128} MD step = 263900 step time: 00:00:00.380042 Performance: 34.699 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:45:15,933 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 59.208 -31275 6489.3 -37765 -37765 0.00013334 0.00015239 0.00047622 4.2393e+05 2024-05-09 06:45:52,414 INFO [main.py:798]
{rank 0/128} MD step = 264000 step time: 00:00:00.377395 Performance: 34.700 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:46:02,583 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 60.039 -31087 6580.3 -37667 -37667 0.00019049 -9.5243e-05 0.00055717 4.2413e+05 2024-05-09 06:46:34,193 INFO [main.py:798]
{rank 0/128} MD step = 264100 step time: 00:00:00.311916 Performance: 34.702 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:46:45,067 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 60.667 -31031 6649.2 -37680 -37680 0.00014763 7.6195e-05 0.0003524 4.2427e+05 2024-05-09 06:47:20,948 INFO [main.py:798]
{rank 0/128} MD step = 264200 step time: 00:00:00.306414 Performance: 34.703 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:47:31,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 59.603 -30995 6532.5 -37528 -37528 0.00012382 -0.00026668 0.00037145 4.2447e+05 2024-05-09 06:48:06,456 INFO [main.py:798]
{rank 0/128} MD step = 264300 step time: 00:00:00.371541 Performance: 34.704 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:48:19,801 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 59.958 -31187 6571.5 -37758 -37758 -3.8097e-05 -9.5243e-05 0.00033811 4.2462e+05 2024-05-09 06:48:51,473 INFO [main.py:798]
{rank 0/128} MD step = 264400 step time: 00:00:00.331882 Performance: 34.705 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:48:58,374 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 59.883 -31130 6563.2 -37693 -37693 0.00016191 -0.00020001 0.00049527 4.248e+05 2024-05-09 06:49:37,359 INFO [main.py:798]
{rank 0/128} MD step = 264500 step time: 00:00:00.355703 Performance: 34.706 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:49:50,096 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 59.739 -31183 6547.5 -37730 -37730 2.8573e-05 0.00015239 0.00038097 4.2492e+05 2024-05-09 06:50:29,549 INFO [main.py:798]
{rank 0/128} MD step = 264600 step time: 00:00:00.375782 Performance: 34.705 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:50:41,468 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 60.384 -31102 6618.2 -37720 -37720 0.00016191 0.00015239 0.00029525 4.251e+05 2024-05-09 06:51:20,040 INFO [main.py:798]
{rank 0/128} MD step = 264700 step time: 00:00:00.346328 Performance: 34.705 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:51:36,229 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 60.244 -30977 6602.8 -37580 -37580 0.00022858 -7.1433e-05 0.00041907 4.2525e+05 2024-05-09 06:52:12,113 INFO [main.py:798]
{rank 0/128} MD step = 264800 step time: 00:00:00.346836 Performance: 34.705 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:52:22,297 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 59.508 -31168 6522.2 -37690 -37690 0.00021906 -1.9049e-05 0.00032383 4.2539e+05 2024-05-09 06:52:56,676 INFO [main.py:798]
{rank 0/128} MD step = 264900 step time: 00:00:00.322185 Performance: 34.706 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:53:07,311 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 59.758 -31161 6549.5 -37710 -37710 0.00023811 -5.7146e-05 0.00023811 4.2555e+05 2024-05-09 06:53:43,710 INFO [main.py:798]
{rank 0/128} MD step = 265000 step time: 00:00:00.383189 Performance: 34.707 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 06:53:58,075 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 59.932 -31214 6568.6 -37783 -37783 0.00016191 -7.6195e-05 0.00044764 4.2569e+05 2024-05-09 06:54:30,379 INFO [main.py:798]
{rank 0/128} MD step = 265100 step time: 00:00:00.372761 Performance: 34.708 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 06:54:39,886 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 60.759 -31089 6659.3 -37749 -37749 9.5243e-05 -3.8097e-05 0.00015239 4.259e+05 2024-05-09 06:55:17,197 INFO [main.py:798]
{rank 0/128} MD step = 265200 step time: 00:00:00.323658 Performance: 34.708 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 06:55:28,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265200 53040 59.769 -31057 6550.7 -37607 -37607 0.00030478 5.7146e-05 0.00027621 4.2607e+05 2024-05-09 06:56:04,294 INFO [main.py:798]
{rank 0/128} MD step = 265300 step time: 00:00:00.363058 Performance: 34.709 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 06:56:16,263 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 59.471 -31156 6518.1 -37674 -37674 0.00026668 -0.00016191 0.00038097 4.2622e+05 2024-05-09 06:56:49,583 INFO [main.py:798]
{rank 0/128} MD step = 265400 step time: 00:00:00.382041 Performance: 34.710 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 06:57:00,628 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 59.347 -31100 6504.5 -37604 -37604 0.00019049 -3.8097e-05 0.00022858 4.264e+05 2024-05-09 06:57:33,857 INFO [main.py:798]
{rank 0/128} MD step = 265500 step time: 00:00:00.387862 Performance: 34.712 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 06:57:46,014 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 59.936 -31101 6569.1 -37670 -37670 0.00022858 -0.00015239 0.00037621 4.2655e+05 2024-05-09 06:58:19,500 INFO [main.py:798]
{rank 0/128} MD step = 265600 step time: 00:00:00.362800 Performance: 34.713 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 06:58:29,385 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 59.425 -31154 6513.1 -37668 -37668 0.00016191 0.00016191 0.00045717 4.2676e+05 2024-05-09 06:59:04,123 INFO [main.py:798]
{rank 0/128} MD step = 265700 step time: 00:00:00.309602 Performance: 34.714 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 06:59:15,782 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 59.468 -31169 6517.7 -37686 -37686 0.00024287 -0.00016191 0.00045717 4.2693e+05 2024-05-09 06:59:52,207 INFO [main.py:798]
{rank 0/128} MD step = 265800 step time: 00:00:00.347347 Performance: 34.715 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:00:03,273 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 59.277 -31149 6496.8 -37646 -37646 0.00015239 0.00032383 0.00032383 4.271e+05 2024-05-09 07:00:36,530 INFO [main.py:798]
{rank 0/128} MD step = 265900 step time: 00:00:00.403692 Performance: 34.716 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:00:48,197 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 59.481 -31209 6519.2 -37728 -37728 0.00026668 0.00024763 0.00041907 4.2727e+05 2024-05-09 07:01:22,314 INFO [main.py:798]
{rank 0/128} MD step = 266000 step time: 00:00:00.402264 Performance: 34.717 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:01:32,979 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 59.672 -31148 6540.1 -37688 -37688 5.7146e-05 3.8097e-05 0.00020001 4.2746e+05 2024-05-09 07:02:09,578 INFO [main.py:798]
{rank 0/128} MD step = 266100 step time: 00:00:00.340145 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:02:39,552 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 59.847 -31099 6559.3 -37659 -37659 0.00030478 -9.5243e-06 0.00030478 4.2764e+05 2024-05-09 07:03:13,137 INFO [main.py:798]
{rank 0/128} MD step = 266200 step time: 00:00:00.372270 Performance: 34.714 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:03:24,419 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 60.076 -31046 6584.4 -37630 -37630 0.00026668 0.00011429 0.00053336 4.2778e+05 2024-05-09 07:04:03,042 INFO [main.py:798]
{rank 0/128} MD step = 266300 step time: 00:00:00.318677 Performance: 34.714 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:04:20,062 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 60.601 -30976 6642 -37618 -37618 0.00022858 -0.00015239 0.00038097 4.2796e+05 2024-05-09 07:04:53,556 INFO [main.py:798]
{rank 0/128} MD step = 266400 step time: 00:00:00.328787 Performance: 34.714 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:05:05,602 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 59.741 -30970 6547.7 -37518 -37518 7.1433e-05 2.8573e-05 0.00047622 4.2819e+05 2024-05-09 07:05:38,729 INFO [main.py:798]
{rank 0/128} MD step = 266500 step time: 00:00:00.366031 Performance: 34.715 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:05:52,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 59.807 -30967 6554.9 -37522 -37522 0.00025716 0.00012382 0.00041431 4.2835e+05 2024-05-09 07:06:25,368 INFO [main.py:798]
{rank 0/128} MD step = 266600 step time: 00:00:00.364965 Performance: 34.716 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:06:36,605 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 59.424 -31029 6512.9 -37542 -37542 0.00022858 -0.00010953 0.00028573 4.2853e+05 2024-05-09 07:07:11,212 INFO [main.py:798]
{rank 0/128} MD step = 266700 step time: 00:00:00.358950 Performance: 34.717 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:07:22,459 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 60.35 -30967 6614.5 -37582 -37582 0.00020954 -9.5243e-05 0.00028573 4.2869e+05 2024-05-09 07:07:57,024 INFO [main.py:798]
{rank 0/128} MD step = 266800 step time: 00:00:00.313891 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:08:08,012 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 59.816 -30991 6555.9 -37547 -37547 0.00032859 -8.5719e-05 0.0004286 4.2887e+05 2024-05-09 07:08:44,728 INFO [main.py:798]
{rank 0/128} MD step = 266900 step time: 00:00:00.365773 Performance: 34.719 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:08:55,605 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 60.011 -30940 6577.3 -37517 -37517 0.00014763 -6.667e-05 0.00046193 4.2905e+05 2024-05-09 07:09:30,117 INFO [main.py:798]
{rank 0/128} MD step = 267000 step time: 00:00:00.353233 Performance: 34.720 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:09:42,543 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 60.557 -30891 6637.1 -37528 -37528 0.00015239 5.2384e-05 0.00036193 4.2924e+05 2024-05-09 07:10:17,123 INFO [main.py:798]
{rank 0/128} MD step = 267100 step time: 00:00:00.329698 Performance: 34.720 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:10:34,701 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 59.49 -31017 6520.2 -37537 -37537 0.00018096 -0.00011429 0.00034288 4.2941e+05 2024-05-09 07:11:05,784 INFO [main.py:798]
{rank 0/128} MD step = 267200 step time: 00:00:00.346615 Performance: 34.721 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:11:24,317 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 60.106 -31009 6587.7 -37597 -37597 0.00013334 -0.00011429 0.00022858 4.2962e+05 2024-05-09 07:11:58,038 INFO [main.py:798]
{rank 0/128} MD step = 267300 step time: 00:00:00.378427 Performance: 34.720 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:12:10,031 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 59.873 -31073 6562.2 -37635 -37635 9.5243e-05 0.00016191 0.00030478 4.2976e+05 2024-05-09 07:12:41,426 INFO [main.py:798]
{rank 0/128} MD step = 267400 step time: 00:00:00.360403 Performance: 34.722 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:12:52,432 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 60.382 -30983 6617.9 -37601 -37601 -7.6195e-05 0.00020954 0.00045717 4.2994e+05 2024-05-09 07:13:29,238 INFO [main.py:798]
{rank 0/128} MD step = 267500 step time: 00:00:00.312659 Performance: 34.722 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:13:39,675 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 59.417 -31028 6512.2 -37540 -37540 0.00020954 -0.00013334 0.00052384 4.3012e+05 2024-05-09 07:14:16,621 INFO [main.py:798]
{rank 0/128} MD step = 267600 step time: 00:00:00.368645 Performance: 34.723 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:14:26,500 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 59.914 -30982 6566.7 -37548 -37548 0.00018096 7.6195e-05 0.00038097 4.3029e+05 2024-05-09 07:14:59,759 INFO [main.py:798]
{rank 0/128} MD step = 267700 step time: 00:00:00.326859 Performance: 34.725 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:15:25,657 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 59.792 -31155 6553.3 -37708 -37708 0.00010477 -9.5243e-05 0.00040955 4.3045e+05 2024-05-09 07:15:56,239 INFO [main.py:798]
{rank 0/128} MD step = 267800 step time: 00:00:00.322979 Performance: 34.723 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:16:08,667 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 59.363 -31044 6506.3 -37551 -37551 0.00026668 -1.9049e-05 0.00034288 4.3066e+05 2024-05-09 07:16:41,778 INFO [main.py:798]
{rank 0/128} MD step = 267900 step time: 00:00:00.292202 Performance: 34.724 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:16:57,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267900 53580 59.259 -31019 6494.8 -37513 -37513 0.00021906 -9.5243e-06 0.00038097 4.3083e+05 2024-05-09 07:17:33,949 INFO [main.py:798]
{rank 0/128} MD step = 268000 step time: 00:00:00.336816 Performance: 34.723 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 07:17:44,194 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 60.269 -30827 6605.6 -37433 -37433 2.3811e-05 0.00010477 0.00036193 4.31e+05 2024-05-09 07:18:16,796 INFO [main.py:798]
{rank 0/128} MD step = 268100 step time: 00:00:00.398603 Performance: 34.725 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:18:29,172 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 60.041 -31035 6580.5 -37615 -37615 0 -0.00011429 0.0003905 4.3116e+05 2024-05-09 07:19:02,017 INFO [main.py:798]
{rank 0/128} MD step = 268200 step time: 00:00:00.311671 Performance: 34.726 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:19:15,574 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 60.064 -30832 6583 -37415 -37415 0.00020954 0.00017144 0.00046669 4.3134e+05 2024-05-09 07:19:49,682 INFO [main.py:798]
{rank 0/128} MD step = 268300 step time: 00:00:00.395626 Performance: 34.727 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:20:02,819 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 59.166 -31083 6484.6 -37568 -37568 4.7622e-05 -0.00010477 0.00048574 4.315e+05 2024-05-09 07:20:36,740 INFO [main.py:798]
{rank 0/128} MD step = 268400 step time: 00:00:00.389767 Performance: 34.727 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:20:47,760 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 59.371 -31004 6507.1 -37511 -37511 -0.00011429 9.5243e-05 0.00022144 4.3168e+05 2024-05-09 07:21:22,237 INFO [main.py:798]
{rank 0/128} MD step = 268500 step time: 00:00:00.374618 Performance: 34.729 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:21:32,330 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 58.943 -31150 6460.2 -37611 -37611 0.00015239 0.00015715 0.00047622 4.3185e+05 2024-05-09 07:22:06,249 INFO [main.py:798]
{rank 0/128} MD step = 268600 step time: 00:00:00.385513 Performance: 34.730 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:22:19,246 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 60.388 -30918 6618.6 -37536 -37536 0.00015239 5.7146e-05 0.00033811 4.3203e+05 2024-05-09 07:22:52,351 INFO [main.py:798]
{rank 0/128} MD step = 268700 step time: 00:00:00.453234 Performance: 34.731 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:23:02,097 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 59.865 -31083 6561.3 -37644 -37644 0.00019049 7.6195e-05 0.00050479 4.3217e+05 2024-05-09 07:23:37,493 INFO [main.py:798]
{rank 0/128} MD step = 268800 step time: 00:00:00.302272 Performance: 34.732 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:23:49,122 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 60.114 -30984 6588.6 -37573 -37573 0.00015239 -0.00019049 0.00034288 4.3235e+05 2024-05-09 07:24:24,644 INFO [main.py:798]
{rank 0/128} MD step = 268900 step time: 00:00:01.021824 Performance: 34.733 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:24:35,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 60.888 -30810 6673.4 -37483 -37483 0.00024763 0.00014287 0.00032383 4.3253e+05 2024-05-09 07:25:10,708 INFO [main.py:798]
{rank 0/128} MD step = 269000 step time: 00:00:00.308083 Performance: 34.734 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:25:26,349 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 60.26 -30989 6604.6 -37594 -37594 0.00024763 0.00019049 0.00030478 4.3272e+05 2024-05-09 07:26:00,881 INFO [main.py:798]
{rank 0/128} MD step = 269100 step time: 00:00:00.280082 Performance: 34.734 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:26:24,840 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 59.789 -30907 6552.9 -37460 -37460 0.00020001 3.8097e-05 0.00030478 4.329e+05 2024-05-09 07:26:53,972 INFO [main.py:798]
{rank 0/128} MD step = 269200 step time: 00:00:00.346923 Performance: 34.733 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:27:07,552 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 60.851 -30934 6669.4 -37603 -37603 0.00011429 5.7146e-05 0.00026192 4.3303e+05 2024-05-09 07:27:42,088 INFO [main.py:798]
{rank 0/128} MD step = 269300 step time: 00:00:00.354304 Performance: 34.733 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:27:53,652 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 59.999 -30969 6575.9 -37545 -37545 0.00017144 -0.00015239 0.00034288 4.3322e+05 2024-05-09 07:28:28,781 INFO [main.py:798]
{rank 0/128} MD step = 269400 step time: 00:00:00.336543 Performance: 34.734 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:28:39,831 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 59.507 -31062 6522.1 -37584 -37584 0.00015239 -1.9049e-05 0.00028573 4.3339e+05 2024-05-09 07:29:14,966 INFO [main.py:798]
{rank 0/128} MD step = 269500 step time: 00:00:00.337124 Performance: 34.735 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:29:25,257 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 59.908 -31003 6566 -37569 -37569 0.00032621 0.00010001 0.00032383 4.3356e+05 2024-05-09 07:30:06,843 INFO [main.py:798]
{rank 0/128} MD step = 269600 step time: 00:00:00.343126 Performance: 34.734 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:30:31,767 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 59.946 -30867 6570.1 -37438 -37438 0.00028573 -0.00013334 0.00030478 4.3374e+05 2024-05-09 07:31:07,352 INFO [main.py:798]
{rank 0/128} MD step = 269700 step time: 00:00:00.342417 Performance: 34.732 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:31:18,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 60.038 -30933 6580.2 -37513 -37513 7.6195e-05 0.00022858 0.00036193 4.3392e+05 2024-05-09 07:31:54,110 INFO [main.py:798]
{rank 0/128} MD step = 269800 step time: 00:00:00.366126 Performance: 34.732 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:32:04,827 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 60.424 -30952 6622.5 -37574 -37574 0.00022858 -5.7146e-05 0.00028573 4.3406e+05 2024-05-09 07:32:39,940 INFO [main.py:798]
{rank 0/128} MD step = 269900 step time: 00:00:00.383196 Performance: 34.733 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:32:51,915 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 59.521 -30979 6523.6 -37502 -37502 7.6195e-05 -1.9049e-05 0.00047622 4.3425e+05 2024-05-09 07:33:24,839 INFO [main.py:798]
{rank 0/128} MD step = 270000 step time: 00:00:00.404773 Performance: 34.735 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:33:35,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 60.553 -30952 6636.7 -37589 -37589 0.00020954 -0.00027144 0.00041907 4.3444e+05 2024-05-09 07:34:12,287 INFO [main.py:798]
{rank 0/128} MD step = 270100 step time: 00:00:00.338847 Performance: 34.735 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:34:26,745 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 60.002 -30929 6576.3 -37505 -37505 7.6195e-05 9.5243e-05 0.00034288 4.3459e+05 2024-05-09 07:34:57,090 INFO [main.py:798]
{rank 0/128} MD step = 270200 step time: 00:00:00.346015 Performance: 34.737 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:35:08,195 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 59.55 -31026 6526.7 -37553 -37553 0.00019049 1.9049e-05 0.00019049 4.3477e+05 2024-05-09 07:35:43,002 INFO [main.py:798]
{rank 0/128} MD step = 270300 step time: 00:00:00.320445 Performance: 34.738 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:35:54,522 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 60.339 -30919 6613.2 -37532 -37532 0.00022858 0.00013334 0.00049527 4.3495e+05 2024-05-09 07:36:28,550 INFO [main.py:798]
{rank 0/128} MD step = 270400 step time: 00:00:00.372679 Performance: 34.739 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:36:40,161 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 61.397 -30988 6729.2 -37717 -37717 0.00038097 -0.00011429 0.00030478 4.3512e+05 2024-05-09 07:37:13,111 INFO [main.py:798]
{rank 0/128} MD step = 270500 step time: 00:00:00.408119 Performance: 34.740 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:37:26,242 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 60.205 -30991 6598.5 -37589 -37589 0.00018096 7.6195e-05 0.0003905 4.353e+05 2024-05-09 07:38:00,205 INFO [main.py:798]
{rank 0/128} MD step = 270600 step time: 00:00:00.345174 Performance: 34.741 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 07:38:11,403 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 60.262 -30903 6604.8 -37507 -37507 0.00020477 -8.5719e-05 0.00026668 4.3549e+05 2024-05-09 07:38:46,278 INFO [main.py:798]
{rank 0/128} MD step = 270700 step time: 00:00:00.325203 Performance: 34.742 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:38:57,578 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 59.884 -30926 6563.4 -37490 -37490 -7.6195e-05 7.6195e-05 0.00037145 4.3569e+05 2024-05-09 07:39:31,031 INFO [main.py:798]
{rank 0/128} MD step = 270800 step time: 00:00:00.364069 Performance: 34.743 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:39:43,530 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 58.96 -31063 6462.1 -37526 -37526 0.00014287 -0.00011429 0.00040002 4.3581e+05 2024-05-09 07:40:17,572 INFO [main.py:798]
{rank 0/128} MD step = 270900 step time: 00:00:00.360218 Performance: 34.744 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:40:29,015 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 60.414 -30932 6621.5 -37554 -37554 0.00027144 0.00016668 0.00040002 4.3598e+05 2024-05-09 07:41:05,206 INFO [main.py:798]
{rank 0/128} MD step = 271000 step time: 00:00:00.333329 Performance: 34.744 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:41:15,166 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 60.981 -30996 6683.5 -37680 -37680 0.00022858 9.5243e-05 0.00026668 4.3614e+05 2024-05-09 07:41:49,961 INFO [main.py:798]
{rank 0/128} MD step = 271100 step time: 00:00:00.336001 Performance: 34.746 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:42:00,722 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 60.304 -31017 6609.4 -37627 -37627 0.00019049 0.00030478 0.00057146 4.3633e+05 2024-05-09 07:42:32,737 INFO [main.py:798]
{rank 0/128} MD step = 271200 step time: 00:00:00.305856 Performance: 34.747 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:42:42,245 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 60.258 -31082 6604.3 -37686 -37686 0.0002143 -0.00029049 0.00024763 4.3643e+05 2024-05-09 07:43:16,139 INFO [main.py:798]
{rank 0/128} MD step = 271300 step time: 00:00:00.299144 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:43:27,023 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 61.146 -30892 6701.6 -37593 -37593 0.00015239 -0.00015239 0.00036193 4.3662e+05 2024-05-09 07:44:03,971 INFO [main.py:798]
{rank 0/128} MD step = 271400 step time: 00:00:00.404539 Performance: 34.750 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:44:14,738 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 59.084 -31230 6475.6 -37706 -37706 0.00026668 -3.8097e-05 0.00036193 4.368e+05 2024-05-09 07:44:48,219 INFO [main.py:798]
{rank 0/128} MD step = 271500 step time: 00:00:00.416906 Performance: 34.751 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:45:13,731 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 59.427 -31064 6513.2 -37577 -37577 3.8097e-05 1.9049e-05 0.00025716 4.3697e+05 2024-05-09 07:45:48,390 INFO [main.py:798]
{rank 0/128} MD step = 271600 step time: 00:00:00.375624 Performance: 34.748 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:45:59,594 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 60.024 -31073 6578.8 -37652 -37652 0.00032383 0.00018096 0.00040002 4.3714e+05 2024-05-09 07:46:34,994 INFO [main.py:798]
{rank 0/128} MD step = 271700 step time: 00:00:00.327580 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:46:50,335 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 59.364 -31127 6506.4 -37634 -37634 0.00015239 -1.9049e-05 0.00038097 4.3732e+05 2024-05-09 07:47:24,277 INFO [main.py:798]
{rank 0/128} MD step = 271800 step time: 00:00:00.298864 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:47:37,365 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 59.516 -31153 6523 -37676 -37676 -1.9049e-05 -3.8097e-05 0.00025716 4.3749e+05 2024-05-09 07:48:11,915 INFO [main.py:798]
{rank 0/128} MD step = 271900 step time: 00:00:00.368004 Performance: 34.750 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:48:22,472 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 59.144 -31113 6482.2 -37596 -37596 7.6195e-05 4.7622e-05 0.00032383 4.3766e+05 2024-05-09 07:48:55,882 INFO [main.py:798]
{rank 0/128} MD step = 272000 step time: 00:00:00.356953 Performance: 34.751 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:49:23,484 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 60.742 -30858 6657.4 -37516 -37516 0.00010953 -0.0001381 0.00040002 4.3784e+05 2024-05-09 07:49:54,859 INFO [main.py:798]
{rank 0/128} MD step = 272100 step time: 00:00:00.323072 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:50:06,050 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 59.566 -31136 6528.5 -37664 -37664 0.00015239 -7.6195e-05 0.00026668 4.38e+05 2024-05-09 07:50:42,457 INFO [main.py:798]
{rank 0/128} MD step = 272200 step time: 00:00:00.269563 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:50:54,803 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 58.688 -31285 6432.3 -37717 -37717 0.00027621 0.00016191 0.00024763 4.3816e+05 2024-05-09 07:51:34,482 INFO [main.py:798]
{rank 0/128} MD step = 272300 step time: 00:00:00.286904 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:51:51,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 59.958 -31116 6571.4 -37687 -37687 0.00015239 0.00020001 0.0003143 4.3834e+05 2024-05-09 07:52:24,057 INFO [main.py:798]
{rank 0/128} MD step = 272400 step time: 00:00:00.294708 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:52:35,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 60.488 -31046 6629.5 -37676 -37676 0.0003143 -7.6195e-05 0.00030478 4.385e+05 2024-05-09 07:53:15,614 INFO [main.py:798]
{rank 0/128} MD step = 272500 step time: 00:00:00.335952 Performance: 34.748 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:53:27,227 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 61.334 -30925 6722.3 -37647 -37647 0.00028573 7.6195e-05 0.00034288 4.3866e+05 2024-05-09 07:54:00,294 INFO [main.py:798]
{rank 0/128} MD step = 272600 step time: 00:00:00.316000 Performance: 34.750 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:54:11,809 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 59.677 -31115 6540.6 -37656 -37656 0.00030478 0.00012382 0.00028573 4.3885e+05 2024-05-09 07:54:48,472 INFO [main.py:798]
{rank 0/128} MD step = 272700 step time: 00:00:00.314884 Performance: 34.750 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:55:01,853 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 61.191 -30773 6706.6 -37480 -37480 0.00017144 5.7146e-05 0.00045717 4.3906e+05 2024-05-09 07:55:33,593 INFO [main.py:798]
{rank 0/128} MD step = 272800 step time: 00:00:00.295957 Performance: 34.751 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:55:44,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 60.144 -30895 6591.9 -37487 -37487 0.00026668 7.6195e-05 0.00030478 4.3924e+05 2024-05-09 07:56:19,022 INFO [main.py:798]
{rank 0/128} MD step = 272900 step time: 00:00:00.301269 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:56:38,876 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 59.771 -31049 6551 -37600 -37600 0.00028573 6.667e-05 0.00041907 4.3942e+05 2024-05-09 07:57:09,412 INFO [main.py:798]
{rank 0/128} MD step = 273000 step time: 00:00:00.291740 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:57:28,113 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 59.932 -31020 6568.7 -37588 -37588 0.00015239 0 0.00024763 4.396e+05 2024-05-09 07:58:03,098 INFO [main.py:798]
{rank 0/128} MD step = 273100 step time: 00:00:00.298057 Performance: 34.751 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:58:17,307 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 59.227 -31008 6491.3 -37499 -37499 7.6195e-05 0.00028573 0.00028573 4.398e+05 2024-05-09 07:58:53,652 INFO [main.py:798]
{rank 0/128} MD step = 273200 step time: 00:00:00.290642 Performance: 34.751 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:59:06,770 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 60.685 -30936 6651.2 -37587 -37587 0.00029049 0.00012382 0.0003524 4.3999e+05 2024-05-09 07:59:40,847 INFO [main.py:798]
{rank 0/128} MD step = 273300 step time: 00:00:00.366757 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 07:59:53,791 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 59.6 -31092 6532.3 -37624 -37624 0.00016191 -0.00019049 0.00036193 4.4017e+05 2024-05-09 08:00:24,216 INFO [main.py:798]
{rank 0/128} MD step = 273400 step time: 00:00:00.291640 Performance: 34.753 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:00:38,420 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 59.697 -31075 6542.9 -37618 -37618 7.6195e-05 -0.00026668 0.00040002 4.4032e+05 2024-05-09 08:01:16,828 INFO [main.py:798]
{rank 0/128} MD step = 273500 step time: 00:00:00.332545 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:01:28,329 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 59.561 -31112 6527.9 -37640 -37640 5.7146e-05 7.6195e-05 0.00030478 4.4049e+05 2024-05-09 08:02:08,368 INFO [main.py:798]
{rank 0/128} MD step = 273600 step time: 00:00:00.406900 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:02:22,092 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 60.894 -31073 6674 -37747 -37747 0.00015715 -0.00011429 0.00030478 4.4063e+05 2024-05-09 08:03:01,690 INFO [main.py:798]
{rank 0/128} MD step = 273700 step time: 00:00:00.411907 Performance: 34.751 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:03:13,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273700 54740 59.499 -31144 6521.2 -37665 -37665 0.00022858 0.00013334 0.00022858 4.4078e+05 2024-05-09 08:03:47,751 INFO [main.py:798]
{rank 0/128} MD step = 273800 step time: 00:00:00.377359 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:04:00,246 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 59.323 -31158 6501.8 -37660 -37660 -1.9049e-05 -0.00011429 0.00038097 4.4096e+05 2024-05-09 08:04:32,424 INFO [main.py:798]
{rank 0/128} MD step = 273900 step time: 00:00:00.317165 Performance: 34.753 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:04:43,430 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 59.291 -31090 6498.4 -37589 -37589 0.00028573 4.7622e-05 0.00040002 4.4115e+05 2024-05-09 08:05:19,187 INFO [main.py:798]
{rank 0/128} MD step = 274000 step time: 00:00:00.391175 Performance: 34.754 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:05:30,258 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 59.888 -31043 6563.8 -37607 -37607 0.00011429 9.5243e-06 0.00020954 4.4132e+05 2024-05-09 08:06:03,080 INFO [main.py:798]
{rank 0/128} MD step = 274100 step time: 00:00:00.332106 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:06:15,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 60.287 -31049 6607.5 -37657 -37657 0.00010477 3.8097e-05 0.00048098 4.4147e+05 2024-05-09 08:06:47,353 INFO [main.py:798]
{rank 0/128} MD step = 274200 step time: 00:00:00.272313 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:06:59,584 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 59.696 -31011 6542.8 -37554 -37554 0.00025716 6.667e-05 0.00043812 4.4166e+05 2024-05-09 08:07:39,548 INFO [main.py:798]
{rank 0/128} MD step = 274300 step time: 00:00:00.306747 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:07:53,798 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 60.588 -30933 6640.5 -37574 -37574 0.00016191 -1.9049e-05 0.00047622 4.4182e+05 2024-05-09 08:08:29,999 INFO [main.py:798]
{rank 0/128} MD step = 274400 step time: 00:00:00.338703 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:08:40,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274400 54880 59.909 -30888 6566 -37454 -37454 0.00026668 0.00015239 0.00034288 4.4201e+05 2024-05-09 08:09:13,545 INFO [main.py:798]
{rank 0/128} MD step = 274500 step time: 00:00:00.275042 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:09:31,272 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 58.858 -31187 6450.9 -37638 -37638 0.00022858 7.6195e-05 0.00033335 4.4217e+05 2024-05-09 08:10:08,651 INFO [main.py:798]
{rank 0/128} MD step = 274600 step time: 00:00:00.343396 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:10:23,433 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 59.837 -30861 6558.2 -37420 -37420 0.00036193 0.00017144 0.00041907 4.4238e+05 2024-05-09 08:11:03,026 INFO [main.py:798]
{rank 0/128} MD step = 274700 step time: 00:00:00.299371 Performance: 34.755 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:11:14,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274700 54940 59.769 -31074 6550.7 -37624 -37624 0.00013334 0.00016191 0.00031907 4.4254e+05 2024-05-09 08:11:51,033 INFO [main.py:798]
{rank 0/128} MD step = 274800 step time: 00:00:00.316276 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:12:03,374 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 60.2 -30893 6598 -37491 -37491 0.00015239 0.00013334 0.00043812 4.4272e+05 2024-05-09 08:12:37,517 INFO [main.py:798]
{rank 0/128} MD step = 274900 step time: 00:00:00.286163 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:12:48,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 60.742 -31063 6657.4 -37720 -37720 0.00021906 3.8097e-05 0.00033335 4.4284e+05 2024-05-09 08:13:23,315 INFO [main.py:798]
{rank 0/128} MD step = 275000 step time: 00:00:00.360914 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:13:37,311 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 60.411 -31008 6621.1 -37630 -37630 0.00011429 -0.00020954 0.00041431 4.4304e+05 2024-05-09 08:14:13,726 INFO [main.py:798]
{rank 0/128} MD step = 275100 step time: 00:00:00.332400 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:14:25,355 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 60.294 -31064 6608.3 -37673 -37673 0.00030478 3.8097e-05 0.00041907 4.4322e+05 2024-05-09 08:15:02,049 INFO [main.py:798]
{rank 0/128} MD step = 275200 step time: 00:00:00.423963 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:15:13,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 59.372 -31055 6507.2 -37562 -37562 0.00014287 7.6195e-05 0.0003143 4.434e+05 2024-05-09 08:15:49,174 INFO [main.py:798]
{rank 0/128} MD step = 275300 step time: 00:00:00.367379 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:15:59,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275300 55060 60.196 -30964 6597.6 -37562 -37562 0.00015239 3.8097e-05 0.00038097 4.4359e+05 2024-05-09 08:16:35,002 INFO [main.py:798]
{rank 0/128} MD step = 275400 step time: 00:00:00.323476 Performance: 34.759 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:16:50,668 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 59.463 -31074 6517.2 -37591 -37591 0.00015239 0.00017144 0.00019049 4.4377e+05 2024-05-09 08:17:26,520 INFO [main.py:798]
{rank 0/128} MD step = 275500 step time: 00:00:00.304610 Performance: 34.759 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:17:38,176 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 59.951 -31041 6570.7 -37612 -37612 0.00011429 0.00016191 0.00051431 4.4393e+05 2024-05-09 08:18:15,357 INFO [main.py:798]
{rank 0/128} MD step = 275600 step time: 00:00:00.361896 Performance: 34.759 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:18:27,454 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 59.72 -31073 6545.4 -37619 -37619 9.5243e-05 0.00016191 0.00037145 4.4411e+05 2024-05-09 08:19:01,640 INFO [main.py:798]
{rank 0/128} MD step = 275700 step time: 00:00:00.367871 Performance: 34.760 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:19:11,804 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 61.114 -30891 6698.2 -37589 -37589 0.00014287 0.00017144 0.00038097 4.443e+05 2024-05-09 08:19:50,098 INFO [main.py:798]
{rank 0/128} MD step = 275800 step time: 00:00:00.364768 Performance: 34.760 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:20:11,504 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 59.259 -31194 6494.9 -37689 -37689 0.00020954 -2.8573e-05 0.00044764 4.4446e+05 2024-05-09 08:20:48,448 INFO [main.py:798]
{rank 0/128} MD step = 275900 step time: 00:00:00.410550 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:21:01,931 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 60.1 -30902 6587 -37489 -37489 0.00022858 -7.6195e-05 0.00041907 4.4465e+05 2024-05-09 08:21:33,628 INFO [main.py:798]
{rank 0/128} MD step = 276000 step time: 00:00:00.303811 Performance: 34.759 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:21:53,593 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 59.872 -31001 6562 -37563 -37563 0.00032383 0.00013334 0.00038097 4.4482e+05 2024-05-09 08:22:31,000 INFO [main.py:798]
{rank 0/128} MD step = 276100 step time: 00:00:00.324251 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:22:43,234 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 59.675 -31027 6540.4 -37567 -37567 0.00034288 -0.00029525 0.00029525 4.4503e+05 2024-05-09 08:23:20,359 INFO [main.py:798]
{rank 0/128} MD step = 276200 step time: 00:00:00.374937 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:23:32,768 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 59.782 -31000 6552.2 -37552 -37552 0.00014287 -1.9049e-05 0.00041907 4.4514e+05 2024-05-09 08:24:08,659 INFO [main.py:798]
{rank 0/128} MD step = 276300 step time: 00:00:00.384244 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:24:21,147 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 60.186 -31018 6596.5 -37614 -37614 0.00013334 -0.00015239 0.00029525 4.4531e+05 2024-05-09 08:24:54,292 INFO [main.py:798]
{rank 0/128} MD step = 276400 step time: 00:00:00.401539 Performance: 34.759 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:25:15,323 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 60.034 -31050 6579.8 -37629 -37629 0.00012382 6.667e-05 0.0003143 4.4547e+05 2024-05-09 08:25:47,928 INFO [main.py:798]
{rank 0/128} MD step = 276500 step time: 00:00:00.335971 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:26:00,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 59.952 -31076 6570.8 -37647 -37647 0.00024763 0.00013334 0.00024763 4.4566e+05 2024-05-09 08:26:35,783 INFO [main.py:798]
{rank 0/128} MD step = 276600 step time: 00:00:00.431324 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:26:49,860 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 59.284 -31088 6497.6 -37586 -37586 0.00020954 0.00019049 0.00038097 4.4587e+05 2024-05-09 08:27:24,503 INFO [main.py:798]
{rank 0/128} MD step = 276700 step time: 00:00:00.367759 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:27:42,961 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 59.753 -31091 6549 -37640 -37640 0.00026668 -9.5243e-05 0.00030478 4.4608e+05 2024-05-09 08:28:21,891 INFO [main.py:798]
{rank 0/128} MD step = 276800 step time: 00:00:00.338588 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:28:38,274 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 59.933 -30961 6568.7 -37530 -37530 4.7622e-05 0.00013334 0.00052384 4.4624e+05 2024-05-09 08:29:14,479 INFO [main.py:798]
{rank 0/128} MD step = 276900 step time: 00:00:00.398453 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:29:27,668 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 60.15 -30978 6592.5 -37570 -37570 0.00025716 3.8097e-05 0.00036193 4.4639e+05 2024-05-09 08:29:59,044 INFO [main.py:798]
{rank 0/128} MD step = 277000 step time: 00:00:00.318166 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:30:12,721 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 59.761 -31050 6549.9 -37600 -37600 0.00024763 0.00024763 0.00017144 4.4654e+05 2024-05-09 08:30:49,970 INFO [main.py:798]
{rank 0/128} MD step = 277100 step time: 00:00:00.361722 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 08:31:01,683 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 59.423 -31065 6512.9 -37578 -37578 3.8097e-05 0 0.00047622 4.4673e+05 2024-05-09 08:31:34,024 INFO [main.py:798]
{rank 0/128} MD step = 277200 step time: 00:00:00.318651 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:31:47,524 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 60.297 -31115 6608.6 -37724 -37724 9.5243e-05 4.286e-05 0.0004286 4.4689e+05 2024-05-09 08:32:23,605 INFO [main.py:798]
{rank 0/128} MD step = 277300 step time: 00:00:00.354492 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:32:38,685 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 59.353 -31153 6505.1 -37658 -37658 0.00032383 0.00010477 0.00034288 4.4706e+05 2024-05-09 08:33:11,273 INFO [main.py:798]
{rank 0/128} MD step = 277400 step time: 00:00:00.392952 Performance: 34.759 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 08:33:23,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277400 55480 59.968 -31278 6572.6 -37850 -37850 0.00028573 0 0.00025716 4.472e+05 2024-05-09 08:33:56,362 INFO [main.py:798]
{rank 0/128} MD step = 277500 step time: 00:00:00.357307 Performance: 34.760 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:34:07,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 60.853 -31107 6669.5 -37777 -37777 3.8097e-05 9.5243e-05 0.00032383 4.4737e+05 2024-05-09 08:34:43,117 INFO [main.py:798]
{rank 0/128} MD step = 277600 step time: 00:00:00.339211 Performance: 34.761 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:34:53,709 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 59.538 -31087 6525.5 -37612 -37612 0.00019049 0.00022858 0.00024763 4.4758e+05 2024-05-09 08:35:29,362 INFO [main.py:798]
{rank 0/128} MD step = 277700 step time: 00:00:00.297173 Performance: 34.761 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:35:39,726 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 59.715 -30984 6544.9 -37529 -37529 0.00028573 0.00013334 0.00030478 4.4773e+05 2024-05-09 08:36:14,706 INFO [main.py:798]
{rank 0/128} MD step = 277800 step time: 00:00:00.332717 Performance: 34.763 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:36:27,160 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 59.718 -31009 6545.2 -37554 -37554 0.00020001 0.00023811 0.00042383 4.479e+05 2024-05-09 08:36:57,623 INFO [main.py:798]
{rank 0/128} MD step = 277900 step time: 00:00:00.352115 Performance: 34.764 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:37:09,517 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 60.39 -31008 6618.8 -37627 -37627 0.00018572 9.5243e-05 0.00028097 4.4806e+05 2024-05-09 08:37:43,117 INFO [main.py:798]
{rank 0/128} MD step = 278000 step time: 00:00:00.485713 Performance: 34.765 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:37:51,604 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 60.824 -31009 6666.4 -37676 -37676 0.00029525 -0.00011429 0.00041907 4.4821e+05 2024-05-09 08:38:26,337 INFO [main.py:798]
{rank 0/128} MD step = 278100 step time: 00:00:00.348243 Performance: 34.767 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:38:42,050 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 60.447 -30863 6625.1 -37488 -37488 0.00016668 0.00019049 0.00041907 4.4842e+05 2024-05-09 08:39:15,086 INFO [main.py:798]
{rank 0/128} MD step = 278200 step time: 00:00:00.329315 Performance: 34.767 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:39:26,298 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 59.634 -31045 6536 -37581 -37581 7.1433e-05 0.0001381 0.00034288 4.4858e+05 2024-05-09 08:40:01,226 INFO [main.py:798]
{rank 0/128} MD step = 278300 step time: 00:00:00.287935 Performance: 34.768 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:40:19,647 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 60.659 -30883 6648.3 -37531 -37531 0.00019049 0.00011429 0.00029049 4.4875e+05 2024-05-09 08:40:54,508 INFO [main.py:798]
{rank 0/128} MD step = 278400 step time: 00:00:00.368779 Performance: 34.767 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:41:08,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278400 55680 60.375 -31036 6617.2 -37653 -37653 0.00020954 0.00011429 0.00045717 4.4888e+05 2024-05-09 08:41:40,863 INFO [main.py:798]
{rank 0/128} MD step = 278500 step time: 00:00:00.397238 Performance: 34.768 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:41:48,745 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 59.853 -31175 6560 -37736 -37736 0.00017144 -0.00012382 0.00026668 4.4905e+05 2024-05-09 08:42:25,842 INFO [main.py:798]
{rank 0/128} MD step = 278600 step time: 00:00:00.434084 Performance: 34.769 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:42:37,983 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 60.352 -30997 6614.6 -37612 -37612 0.00011905 9.5243e-05 0.00026668 4.4925e+05 2024-05-09 08:43:13,650 INFO [main.py:798]
{rank 0/128} MD step = 278700 step time: 00:00:00.318308 Performance: 34.770 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:43:24,785 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 59.949 -31074 6570.5 -37645 -37645 0 0.00015239 0.0003143 4.4943e+05 2024-05-09 08:44:02,047 INFO [main.py:798]
{rank 0/128} MD step = 278800 step time: 00:00:00.286137 Performance: 34.770 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:44:14,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278800 55760 59.418 -31026 6512.3 -37539 -37539 0.00036193 -9.5243e-05 0.00036193 4.4963e+05 2024-05-09 08:44:50,733 INFO [main.py:798]
{rank 0/128} MD step = 278900 step time: 00:00:00.270991 Performance: 34.770 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:45:05,398 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 59.891 -31125 6564.1 -37689 -37689 0.00019049 8.5719e-05 0.00030478 4.4979e+05 2024-05-09 08:45:37,355 INFO [main.py:798]
{rank 0/128} MD step = 279000 step time: 00:00:00.331170 Performance: 34.771 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:45:48,862 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 60.414 -30966 6621.4 -37587 -37587 0.00024763 3.8097e-05 0.00032383 4.5001e+05 2024-05-09 08:46:23,642 INFO [main.py:798]
{rank 0/128} MD step = 279100 step time: 00:00:00.304277 Performance: 34.772 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:46:38,976 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 58.59 -31139 6421.5 -37561 -37561 0.00036193 0.00020954 0.00030478 4.5017e+05 2024-05-09 08:47:14,734 INFO [main.py:798]
{rank 0/128} MD step = 279200 step time: 00:00:00.303106 Performance: 34.772 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:47:31,744 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 60.008 -30949 6576.9 -37526 -37526 0.00019049 0.00027621 0.00041907 4.5034e+05 2024-05-09 08:48:07,753 INFO [main.py:798]
{rank 0/128} MD step = 279300 step time: 00:00:00.299380 Performance: 34.771 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:48:18,627 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 59.886 -30964 6563.6 -37528 -37528 0.00028573 4.7622e-05 0.00034288 4.5052e+05 2024-05-09 08:48:57,245 INFO [main.py:798]
{rank 0/128} MD step = 279400 step time: 00:00:00.341417 Performance: 34.771 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:49:09,507 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 60.461 -31086 6626.6 -37713 -37713 0.00030478 0.00011429 0.00027621 4.5064e+05 2024-05-09 08:49:45,444 INFO [main.py:798]
{rank 0/128} MD step = 279500 step time: 00:00:00.330886 Performance: 34.771 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:49:57,586 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 59.674 -30954 6540.3 -37494 -37494 0.00017144 7.6195e-05 0.00051431 4.5087e+05 2024-05-09 08:50:34,579 INFO [main.py:798]
{rank 0/128} MD step = 279600 step time: 00:00:00.330458 Performance: 34.771 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:50:49,981 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 60.883 -30929 6672.8 -37602 -37602 0.00025716 9.5243e-05 0.00026668 4.5102e+05 2024-05-09 08:51:26,747 INFO [main.py:798]
{rank 0/128} MD step = 279700 step time: 00:00:00.376514 Performance: 34.771 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:51:40,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279700 55940 60.025 -31027 6578.9 -37606 -37606 0.00019049 0.00022858 0.00033335 4.5118e+05 2024-05-09 08:52:15,744 INFO [main.py:798]
{rank 0/128} MD step = 279800 step time: 00:00:00.411635 Performance: 34.771 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:52:27,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279800 55960 60.56 -30946 6637.5 -37583 -37583 0.00015239 0.00017144 0.00037145 4.5137e+05 2024-05-09 08:53:00,628 INFO [main.py:798]
{rank 0/128} MD step = 279900 step time: 00:00:00.308634 Performance: 34.772 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:53:19,197 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 60.599 -30967 6641.7 -37609 -37609 0.00026668 0.00016191 0.00027621 4.5153e+05 2024-05-09 08:53:47,403 INFO [main.py:798]
{rank 0/128} MD step = 280000 step time: 00:00:00.316908 Performance: 34.773 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:54:01,501 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 59.447 -31055 6515.5 -37570 -37570 0.00015239 2.8573e-05 0.00044764 4.5167e+05 2024-05-09 08:54:34,116 INFO [main.py:798]
{rank 0/128} MD step = 280100 step time: 00:00:00.374396 Performance: 34.774 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:54:46,384 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 60.799 -31041 6663.6 -37705 -37705 0.00028097 0.00020954 0.00043812 4.5183e+05 2024-05-09 08:55:18,813 INFO [main.py:798]
{rank 0/128} MD step = 280200 step time: 00:00:00.295277 Performance: 34.775 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:55:28,381 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 60.425 -30819 6622.7 -37441 -37441 0.00012382 9.5243e-05 0.00028097 4.5203e+05 2024-05-09 08:56:06,423 INFO [main.py:798]
{rank 0/128} MD step = 280300 step time: 00:00:00.352749 Performance: 34.775 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:56:18,420 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 61.295 -30746 6718 -37464 -37464 0.00023811 5.7146e-05 0.00041907 4.5221e+05 2024-05-09 08:56:54,776 INFO [main.py:798]
{rank 0/128} MD step = 280400 step time: 00:00:00.390008 Performance: 34.776 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 08:57:05,987 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 59.945 -30933 6570.1 -37503 -37503 0.00021906 1.9049e-05 0.00040002 4.5236e+05 2024-05-09 08:57:38,884 INFO [main.py:798]
{rank 0/128} MD step = 280500 step time: 00:00:00.319804 Performance: 34.777 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 08:57:50,012 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 60.108 -30907 6587.9 -37495 -37495 3.8097e-05 7.6195e-05 0.00030954 4.5253e+05 2024-05-09 08:58:21,842 INFO [main.py:798]
{rank 0/128} MD step = 280600 step time: 00:00:00.321656 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 08:58:36,717 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 59.442 -30972 6514.9 -37487 -37487 0.00023335 -3.8097e-05 0.00034288 4.5271e+05 2024-05-09 08:59:14,020 INFO [main.py:798]
{rank 0/128} MD step = 280700 step time: 00:00:00.358817 Performance: 34.778 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 08:59:25,381 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 60.33 -30942 6612.3 -37555 -37555 0.00021906 0.00028573 0.00038097 4.5286e+05 2024-05-09 08:59:59,033 INFO [main.py:798]
{rank 0/128} MD step = 280800 step time: 00:00:00.308458 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:00:11,179 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 59.762 -30985 6550 -37535 -37535 0.00015239 -1.9049e-05 0.00023811 4.5306e+05 2024-05-09 09:00:48,920 INFO [main.py:798]
{rank 0/128} MD step = 280900 step time: 00:00:00.340423 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:01:02,587 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 59.377 -31100 6507.8 -37608 -37608 0.00024763 5.7146e-05 0.00041907 4.5322e+05 2024-05-09 09:01:37,941 INFO [main.py:798]
{rank 0/128} MD step = 281000 step time: 00:00:00.355744 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:01:51,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 59.383 -31126 6508.5 -37635 -37635 0.00036193 0.0001762 0.00038097 4.5339e+05 2024-05-09 09:02:28,816 INFO [main.py:798]
{rank 0/128} MD step = 281100 step time: 00:00:00.354881 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:02:41,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281100 56220 60.177 -30924 6595.5 -37519 -37519 1.9049e-05 5.7146e-05 0.00031907 4.5359e+05 2024-05-09 09:03:17,234 INFO [main.py:798]
{rank 0/128} MD step = 281200 step time: 00:00:00.332054 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:03:27,782 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 59.99 -30902 6574.9 -37477 -37477 0.00028573 0.00017144 0.00018096 4.5377e+05 2024-05-09 09:04:02,494 INFO [main.py:798]
{rank 0/128} MD step = 281300 step time: 00:00:00.349595 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:04:10,634 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 60.343 -30961 6613.6 -37575 -37575 0.00030478 -7.8576e-05 0.00041907 4.539e+05 2024-05-09 09:04:49,432 INFO [main.py:798]
{rank 0/128} MD step = 281400 step time: 00:00:00.334875 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:05:01,233 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 59.385 -30950 6508.7 -37459 -37459 0.00019049 -0.00011429 0.00024763 4.5411e+05 2024-05-09 09:05:36,127 INFO [main.py:798]
{rank 0/128} MD step = 281500 step time: 00:00:00.371284 Performance: 34.782 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:05:57,682 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 59.553 -31090 6527.1 -37618 -37618 0.00028573 0.00020954 0.00027621 4.5427e+05 2024-05-09 09:06:29,735 INFO [main.py:798]
{rank 0/128} MD step = 281600 step time: 00:00:00.299097 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:06:38,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 60.625 -30825 6644.5 -37470 -37470 0.00026668 0.00020954 0.00037145 4.5446e+05 2024-05-09 09:07:17,191 INFO [main.py:798]
{rank 0/128} MD step = 281700 step time: 00:00:00.356605 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:07:28,402 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 60.218 -30967 6599.9 -37567 -37567 0.00022858 0.00028573 0.00029525 4.5463e+05 2024-05-09 09:08:05,539 INFO [main.py:798]
{rank 0/128} MD step = 281800 step time: 00:00:00.390410 Performance: 34.782 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:08:20,169 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 60.289 -30818 6607.7 -37426 -37426 0.00020954 -0.00017144 0.00022858 4.5481e+05 2024-05-09 09:08:55,953 INFO [main.py:798]
{rank 0/128} MD step = 281900 step time: 00:00:00.354345 Performance: 34.782 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:09:14,918 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 59.633 -31037 6535.8 -37573 -37573 0.00032383 7.6195e-05 0.0003905 4.5493e+05 2024-05-09 09:09:50,654 INFO [main.py:798]
{rank 0/128} MD step = 282000 step time: 00:00:00.310939 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:10:02,349 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 59.788 -30982 6552.8 -37535 -37535 0.00015239 9.5243e-05 0.00047622 4.5513e+05 2024-05-09 09:10:36,397 INFO [main.py:798]
{rank 0/128} MD step = 282100 step time: 00:00:00.330154 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:10:48,907 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 60.159 -30957 6593.5 -37550 -37550 0.00022858 0.00011429 0.00041907 4.5531e+05 2024-05-09 09:11:29,774 INFO [main.py:798]
{rank 0/128} MD step = 282200 step time: 00:00:00.315478 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:11:43,956 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 60.993 -30864 6685 -37549 -37549 0.00015239 0.00013334 0.00032383 4.5548e+05 2024-05-09 09:12:22,036 INFO [main.py:798]
{rank 0/128} MD step = 282300 step time: 00:00:00.360437 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:12:33,744 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 59.583 -31099 6530.3 -37629 -37629 0.00019049 0.00022858 0.00015715 4.5564e+05 2024-05-09 09:13:07,504 INFO [main.py:798]
{rank 0/128} MD step = 282400 step time: 00:00:00.348402 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:13:21,377 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 59.391 -31094 6509.4 -37603 -37603 0.00017144 -0.00011429 0.00034288 4.5578e+05 2024-05-09 09:13:56,610 INFO [main.py:798]
{rank 0/128} MD step = 282500 step time: 00:00:00.282685 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:14:09,943 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 60.109 -30924 6588 -37512 -37512 -1.9049e-05 0.00011429 0.00050003 4.5599e+05 2024-05-09 09:14:49,342 INFO [main.py:798]
{rank 0/128} MD step = 282600 step time: 00:00:00.307469 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:15:02,440 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 60.237 -30854 6602 -37456 -37456 0.00015239 0.00023811 0.00026668 4.5615e+05 2024-05-09 09:15:43,960 INFO [main.py:798]
{rank 0/128} MD step = 282700 step time: 00:00:00.353493 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:15:58,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 60.017 -30948 6578 -37526 -37526 0.00013334 3.8097e-05 0.00034288 4.5629e+05 2024-05-09 09:16:32,781 INFO [main.py:798]
{rank 0/128} MD step = 282800 step time: 00:00:00.317874 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:16:41,707 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 59.531 -30915 6524.7 -37439 -37439 0.00013334 -9.5243e-05 0.00036193 4.5647e+05 2024-05-09 09:17:21,203 INFO [main.py:798]
{rank 0/128} MD step = 282900 step time: 00:00:00.307552 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:17:33,329 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 60.142 -30967 6591.6 -37559 -37559 0.00015239 -3.8097e-05 0.00045717 4.5666e+05 2024-05-09 09:18:07,681 INFO [main.py:798]
{rank 0/128} MD step = 283000 step time: 00:00:00.301871 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:18:32,615 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 59.645 -30927 6537.2 -37464 -37464 0.00019049 -0.00020954 0.00038097 4.5684e+05 2024-05-09 09:19:08,655 INFO [main.py:798]
{rank 0/128} MD step = 283100 step time: 00:00:00.357928 Performance: 34.778 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:19:23,472 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 60.766 -30968 6660.1 -37628 -37628 0.00022858 0.00013334 0.00049527 4.5698e+05 2024-05-09 09:20:01,482 INFO [main.py:798]
{rank 0/128} MD step = 283200 step time: 00:00:00.374024 Performance: 34.777 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:20:12,778 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 60.373 -30922 6616.9 -37538 -37538 0.00024763 0.00022858 0.0003905 4.5717e+05 2024-05-09 09:20:49,663 INFO [main.py:798]
{rank 0/128} MD step = 283300 step time: 00:00:00.327330 Performance: 34.777 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:21:02,561 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 59.456 -31015 6516.5 -37532 -37532 0.00025716 0.00024763 0.00028573 4.5737e+05 2024-05-09 09:21:40,120 INFO [main.py:798]
{rank 0/128} MD step = 283400 step time: 00:00:00.287542 Performance: 34.777 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:21:53,827 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 58.926 -30940 6458.4 -37398 -37398 0.0003143 0.00022858 0.00022858 4.5752e+05 2024-05-09 09:22:27,103 INFO [main.py:798]
{rank 0/128} MD step = 283500 step time: 00:00:00.325731 Performance: 34.778 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:22:39,310 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 60.261 -30908 6604.7 -37513 -37513 0.00026668 2.3811e-05 0.00043812 4.5769e+05 2024-05-09 09:23:17,839 INFO [main.py:798]
{rank 0/128} MD step = 283600 step time: 00:00:00.318203 Performance: 34.777 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:23:28,689 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 59.298 -30980 6499.2 -37479 -37479 3.8097e-05 1.9049e-05 0.00034288 4.5788e+05 2024-05-09 09:24:06,021 INFO [main.py:798]
{rank 0/128} MD step = 283700 step time: 00:00:00.415706 Performance: 34.778 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:24:16,273 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 60.265 -30898 6605.1 -37503 -37503 0.00045717 0.00028573 0.00040002 4.5802e+05 2024-05-09 09:24:47,608 INFO [main.py:798]
{rank 0/128} MD step = 283800 step time: 00:00:00.324678 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:25:00,488 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 58.75 -31039 6439 -37478 -37478 0.00020477 0.00014287 0.00038097 4.582e+05 2024-05-09 09:25:34,606 INFO [main.py:798]
{rank 0/128} MD step = 283900 step time: 00:00:00.416859 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:25:45,677 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 60.757 -30864 6659.1 -37523 -37523 0.00026668 -0.00015239 0.00030478 4.5836e+05 2024-05-09 09:26:18,732 INFO [main.py:798]
{rank 0/128} MD step = 284000 step time: 00:00:00.365009 Performance: 34.782 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:26:29,687 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 60.716 -30863 6654.6 -37518 -37518 0.00029525 -9.5243e-06 0.00034764 4.5857e+05 2024-05-09 09:27:00,332 INFO [main.py:798]
{rank 0/128} MD step = 284100 step time: 00:00:00.343927 Performance: 34.784 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:27:12,003 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 60.137 -30767 6591.1 -37358 -37358 0.00020954 6.667e-05 0.00022858 4.5874e+05 2024-05-09 09:27:43,061 INFO [main.py:798]
{rank 0/128} MD step = 284200 step time: 00:00:00.298409 Performance: 34.785 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:27:57,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284200 56840 60.375 -30950 6617.2 -37567 -37567 0.00015239 -4.7622e-05 0.00040002 4.5886e+05 2024-05-09 09:28:28,772 INFO [main.py:798]
{rank 0/128} MD step = 284300 step time: 00:00:00.308565 Performance: 34.786 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:28:42,034 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 60.791 -30663 6662.8 -37326 -37326 0.00020954 -7.6195e-05 0.00041907 4.5906e+05 2024-05-09 09:29:14,707 INFO [main.py:798]
{rank 0/128} MD step = 284400 step time: 00:00:00.317613 Performance: 34.787 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:29:28,566 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 59.211 -31007 6489.6 -37496 -37496 7.6195e-05 -1.9049e-05 0.00040002 4.5924e+05 2024-05-09 09:30:00,350 INFO [main.py:798]
{rank 0/128} MD step = 284500 step time: 00:00:00.305386 Performance: 34.788 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:30:09,080 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 60.413 -30891 6621.4 -37512 -37512 0.0003143 0.00020954 0.00034288 4.5937e+05 2024-05-09 09:30:46,856 INFO [main.py:798]
{rank 0/128} MD step = 284600 step time: 00:00:00.304573 Performance: 34.789 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:30:58,556 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 60.848 -30952 6669 -37621 -37621 3.8097e-05 0.00015715 0.00051431 4.5952e+05 2024-05-09 09:31:29,387 INFO [main.py:798]
{rank 0/128} MD step = 284700 step time: 00:00:00.295767 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:31:43,760 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 60.05 -30899 6581.6 -37481 -37481 0.00028573 -0.00013334 0.00036669 4.5972e+05 2024-05-09 09:32:16,472 INFO [main.py:798]
{rank 0/128} MD step = 284800 step time: 00:00:00.276235 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:32:30,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 59.73 -31095 6546.5 -37642 -37642 0.00022858 0.00013334 0.00040955 4.5987e+05 2024-05-09 09:33:04,124 INFO [main.py:798]
{rank 0/128} MD step = 284900 step time: 00:00:00.304570 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:33:19,922 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 59.851 -30938 6559.8 -37498 -37498 0.00025716 -5.7146e-05 0.00045717 4.6003e+05 2024-05-09 09:33:56,590 INFO [main.py:798]
{rank 0/128} MD step = 285000 step time: 00:00:00.280162 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:34:09,324 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 60.315 -31024 6610.6 -37635 -37635 0.00026668 0.00032383 0.00028573 4.6021e+05 2024-05-09 09:34:42,978 INFO [main.py:798]
{rank 0/128} MD step = 285100 step time: 00:00:00.271938 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:34:54,740 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 60.422 -30918 6622.4 -37540 -37540 0.00023811 0.00014287 0.00019049 4.6042e+05 2024-05-09 09:35:29,844 INFO [main.py:798]
{rank 0/128} MD step = 285200 step time: 00:00:00.297245 Performance: 34.793 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:35:42,138 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 60.012 -31009 6577.4 -37586 -37586 0.00024763 7.6195e-05 0.00026668 4.6059e+05 2024-05-09 09:36:26,933 INFO [main.py:798]
{rank 0/128} MD step = 285300 step time: 00:00:00.314358 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:36:39,440 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 60.612 -30934 6643.2 -37577 -37577 0.00025716 0.00019049 0.00023811 4.6076e+05 2024-05-09 09:37:12,095 INFO [main.py:798]
{rank 0/128} MD step = 285400 step time: 00:00:00.315174 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:37:24,233 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 60.333 -30887 6612.6 -37499 -37499 0.00013334 0.00015239 0.00033335 4.6093e+05 2024-05-09 09:37:59,751 INFO [main.py:798]
{rank 0/128} MD step = 285500 step time: 00:00:00.322588 Performance: 34.793 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:38:15,378 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 59.201 -31056 6488.5 -37545 -37545 -9.5243e-05 -7.6195e-05 0.00026668 4.6111e+05 2024-05-09 09:38:52,122 INFO [main.py:798]
{rank 0/128} MD step = 285600 step time: 00:00:00.375306 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:39:04,186 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 60.306 -30877 6609.6 -37486 -37486 0.00022858 -9.5243e-05 0.00022858 4.6128e+05 2024-05-09 09:39:36,647 INFO [main.py:798]
{rank 0/128} MD step = 285700 step time: 00:00:00.325917 Performance: 34.793 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 09:39:47,847 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 59.627 -30808 6535.2 -37343 -37343 0.00030716 0.00030478 0.00036193 4.615e+05 2024-05-09 09:40:17,659 INFO [main.py:798]
{rank 0/128} MD step = 285800 step time: 00:00:00.320272 Performance: 34.795 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:40:31,569 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 60.489 -30818 6629.6 -37447 -37447 0.00018096 0.00026192 0.00048574 4.6162e+05 2024-05-09 09:41:00,993 INFO [main.py:798]
{rank 0/128} MD step = 285900 step time: 00:00:00.332417 Performance: 34.797 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:41:13,963 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 60.317 -30761 6610.9 -37372 -37372 0.00026668 -6.667e-05 0.00047622 4.6183e+05 2024-05-09 09:41:44,979 INFO [main.py:798]
{rank 0/128} MD step = 286000 step time: 00:00:00.318792 Performance: 34.798 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:41:57,066 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 61.278 -30761 6716.2 -37477 -37477 0.00019049 9.5243e-06 0.00026668 4.62e+05 2024-05-09 09:42:28,710 INFO [main.py:798]
{rank 0/128} MD step = 286100 step time: 00:00:00.329047 Performance: 34.800 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:42:40,933 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 59.713 -30905 6544.6 -37450 -37450 9.5243e-05 1.9049e-05 0.00038574 4.6217e+05 2024-05-09 09:43:12,430 INFO [main.py:798]
{rank 0/128} MD step = 286200 step time: 00:00:00.323346 Performance: 34.801 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:43:26,129 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 60.339 -30917 6613.2 -37530 -37530 1.9049e-05 -6.667e-05 0.00017144 4.6232e+05 2024-05-09 09:43:59,444 INFO [main.py:798]
{rank 0/128} MD step = 286300 step time: 00:00:00.352343 Performance: 34.802 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:44:11,164 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 60.511 -30769 6632.1 -37401 -37401 0.00015239 0.00015239 0.00038097 4.6251e+05 2024-05-09 09:44:44,056 INFO [main.py:798]
{rank 0/128} MD step = 286400 step time: 00:00:00.312557 Performance: 34.803 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:44:56,522 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 59.512 -30947 6522.6 -37470 -37470 0.00018096 0.00015239 0.00034288 4.6269e+05 2024-05-09 09:45:30,675 INFO [main.py:798]
{rank 0/128} MD step = 286500 step time: 00:00:00.347720 Performance: 34.804 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:45:44,812 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 60.862 -30832 6670.6 -37502 -37502 0.00014287 -3.8097e-05 0.00022858 4.6283e+05 2024-05-09 09:46:16,914 INFO [main.py:798]
{rank 0/128} MD step = 286600 step time: 00:00:00.304923 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:46:29,459 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 59.718 -30966 6545.2 -37511 -37511 0.00017144 -0.00011429 0.00020954 4.63e+05 2024-05-09 09:47:02,780 INFO [main.py:798]
{rank 0/128} MD step = 286700 step time: 00:00:00.353187 Performance: 34.806 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:47:18,024 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 60.101 -31025 6587.2 -37612 -37612 0.00015239 -2.8573e-05 0.00034288 4.6316e+05 2024-05-09 09:48:06,082 INFO [main.py:798]
{rank 0/128} MD step = 286800 step time: 00:00:00.331477 Performance: 34.802 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:48:16,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286800 57360 59.916 -30944 6566.8 -37511 -37511 0.00026668 5.7146e-05 0.00034288 4.6335e+05 2024-05-09 09:48:47,475 INFO [main.py:798]
{rank 0/128} MD step = 286900 step time: 00:00:00.326107 Performance: 34.804 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:48:59,275 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 60.368 -30905 6616.4 -37522 -37522 0.00022858 5.7146e-05 0.00033335 4.6354e+05 2024-05-09 09:49:29,393 INFO [main.py:798]
{rank 0/128} MD step = 287000 step time: 00:00:00.320069 Performance: 34.806 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:49:40,484 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 60.255 -30847 6604 -37451 -37451 0.00024763 -0.00022858 0.00041907 4.6375e+05 2024-05-09 09:50:14,552 INFO [main.py:798]
{rank 0/128} MD step = 287100 step time: 00:00:00.351361 Performance: 34.807 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 09:50:27,126 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 59.558 -30894 6527.6 -37422 -37422 0.00025716 0.00029525 0.00033335 4.6389e+05 2024-05-09 09:50:57,694 INFO [main.py:798]
{rank 0/128} MD step = 287200 step time: 00:00:00.264325 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 09:51:12,255 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 59.335 -30725 6503.1 -37228 -37228 0.00032383 0.00026668 0.00026668 4.6409e+05 2024-05-09 09:51:48,078 INFO [main.py:798]
{rank 0/128} MD step = 287300 step time: 00:00:00.327302 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 09:51:58,529 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 59.55 -30892 6526.7 -37419 -37419 0.00022858 7.6195e-05 0.00026668 4.6423e+05 2024-05-09 09:52:33,299 INFO [main.py:798]
{rank 0/128} MD step = 287400 step time: 00:00:00.397631 Performance: 34.810 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 09:52:48,304 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 59.266 -30883 6495.6 -37379 -37379 0.00019049 -3.8097e-05 0.00047622 4.6441e+05 2024-05-09 09:53:22,845 INFO [main.py:798]
{rank 0/128} MD step = 287500 step time: 00:00:00.385647 Performance: 34.810 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 09:53:35,486 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 60.418 -30731 6621.9 -37352 -37352 0.00015239 7.6195e-05 0.00030478 4.6457e+05 2024-05-09 09:54:08,397 INFO [main.py:798]
{rank 0/128} MD step = 287600 step time: 00:00:00.350703 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 09:54:24,383 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 60.324 -30788 6611.6 -37399 -37399 0.00024763 0.0001762 0.00040002 4.6473e+05 2024-05-09 09:54:55,525 INFO [main.py:798]
{rank 0/128} MD step = 287700 step time: 00:00:00.368883 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 09:55:12,716 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 60.809 -30707 6664.8 -37372 -37372 0.00025716 6.667e-05 0.00026668 4.6489e+05 2024-05-09 09:55:44,313 INFO [main.py:798]
{rank 0/128} MD step = 287800 step time: 00:00:00.291554 Performance: 34.812 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 09:55:55,554 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 59.898 -30892 6564.9 -37457 -37457 0.0002143 9.5243e-05 0.00029525 4.6508e+05 2024-05-09 09:56:31,168 INFO [main.py:798]
{rank 0/128} MD step = 287900 step time: 00:00:00.369633 Performance: 34.812 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 09:56:43,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287900 57580 59.992 -30833 6575.2 -37408 -37408 0.00028573 0.00013334 0.00028573 4.6525e+05 2024-05-09 09:57:14,715 INFO [main.py:798]
{rank 0/128} MD step = 288000 step time: 00:00:00.346704 Performance: 34.814 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 09:57:26,078 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 60.483 -30756 6629 -37385 -37385 0.00023811 0.00020001 0.00028573 4.6543e+05 2024-05-09 09:58:03,460 INFO [main.py:798]
{rank 0/128} MD step = 288100 step time: 00:00:00.344264 Performance: 34.814 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 09:58:16,465 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 59.986 -30837 6574.5 -37412 -37412 0.00015239 0.00024287 0.00038097 4.6559e+05 2024-05-09 09:58:47,516 INFO [main.py:798]
{rank 0/128} MD step = 288200 step time: 00:00:00.357809 Performance: 34.815 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 09:59:01,599 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 60.673 -30787 6649.9 -37437 -37437 6.667e-05 0.00017144 0.00034288 4.6572e+05 2024-05-09 09:59:32,713 INFO [main.py:798]
{rank 0/128} MD step = 288300 step time: 00:00:00.309634 Performance: 34.816 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 09:59:43,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 58.402 -30890 6400.9 -37291 -37291 4.286e-05 0.00022858 0.00041907 4.6588e+05 2024-05-09 10:00:18,560 INFO [main.py:798]
{rank 0/128} MD step = 288400 step time: 00:00:00.342910 Performance: 34.817 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:00:30,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288400 57680 59.477 -30869 6518.7 -37388 -37388 0.00024763 0.00020954 0.00030478 4.6604e+05 2024-05-09 10:01:06,614 INFO [main.py:798]
{rank 0/128} MD step = 288500 step time: 00:00:00.397294 Performance: 34.818 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:01:18,189 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 60.339 -30885 6613.2 -37498 -37498 0.00019049 0.00011429 0.00026668 4.662e+05 2024-05-09 10:01:51,340 INFO [main.py:798]
{rank 0/128} MD step = 288600 step time: 00:00:00.357402 Performance: 34.819 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:02:02,674 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 60.546 -30919 6635.9 -37555 -37555 0.00017144 0.00020477 0.00045717 4.6636e+05 2024-05-09 10:02:34,397 INFO [main.py:798]
{rank 0/128} MD step = 288700 step time: 00:00:00.396980 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:02:47,563 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 60.593 -30927 6641.1 -37568 -37568 0.00020954 0.00015239 0.00040002 4.6651e+05 2024-05-09 10:03:18,759 INFO [main.py:798]
{rank 0/128} MD step = 288800 step time: 00:00:00.342909 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:03:30,487 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 60.566 -30798 6638.1 -37436 -37436 0.00024763 0.00015239 0.00048098 4.6669e+05 2024-05-09 10:04:01,658 INFO [main.py:798]
{rank 0/128} MD step = 288900 step time: 00:00:00.341629 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:04:13,249 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 60.753 -30657 6658.6 -37316 -37316 0.00012382 0.00011429 0.00030478 4.669e+05 2024-05-09 10:04:43,180 INFO [main.py:798]
{rank 0/128} MD step = 289000 step time: 00:00:00.284557 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:04:55,314 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 60.592 -30705 6641 -37346 -37346 0.00024763 8.5719e-05 0.00038097 4.6708e+05 2024-05-09 10:05:26,722 INFO [main.py:798]
{rank 0/128} MD step = 289100 step time: 00:00:00.320728 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:05:38,050 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 60.019 -30912 6578.2 -37491 -37491 0.00022858 0.00019049 0.00028573 4.6719e+05 2024-05-09 10:06:14,278 INFO [main.py:798]
{rank 0/128} MD step = 289200 step time: 00:00:00.352809 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:06:26,157 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 60.647 -30848 6647 -37495 -37495 0.00028097 0.00011429 0.00034288 4.6739e+05 2024-05-09 10:07:05,242 INFO [main.py:798]
{rank 0/128} MD step = 289300 step time: 00:00:06.807896 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:07:18,754 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 60.336 -30803 6612.9 -37416 -37416 5.7146e-05 0 0.00040002 4.6759e+05 2024-05-09 10:07:57,739 INFO [main.py:798]
{rank 0/128} MD step = 289400 step time: 00:00:00.300306 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 10:08:09,543 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 59.44 -30864 6514.7 -37379 -37379 0.00030478 0.00011905 0.00028573 4.6776e+05 2024-05-09 10:08:39,514 INFO [main.py:798]
{rank 0/128} MD step = 289500 step time: 00:00:00.363443 Performance: 34.828 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:08:51,528 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 59.572 -30922 6529.2 -37451 -37451 0.00022858 0 0.00045717 4.6793e+05 2024-05-09 10:09:25,077 INFO [main.py:798]
{rank 0/128} MD step = 289600 step time: 00:00:00.379606 Performance: 34.829 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:09:37,693 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 59.759 -30810 6549.7 -37360 -37360 0.00022858 0.00026668 0.00049527 4.6811e+05 2024-05-09 10:10:13,653 INFO [main.py:798]
{rank 0/128} MD step = 289700 step time: 00:00:00.384460 Performance: 34.829 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:10:27,653 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 59.11 -30999 6478.5 -37477 -37477 0.00030478 5.7146e-05 0.00024763 4.6828e+05 2024-05-09 10:11:00,739 INFO [main.py:798]
{rank 0/128} MD step = 289800 step time: 00:00:00.310272 Performance: 34.830 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:11:13,051 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 60.222 -30724 6600.4 -37324 -37324 0.00018096 0.00019049 0.00041907 4.6848e+05 2024-05-09 10:11:45,248 INFO [main.py:798]
{rank 0/128} MD step = 289900 step time: 00:00:00.295340 Performance: 34.831 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:11:57,761 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 59.604 -30906 6532.6 -37438 -37438 0.00020954 -7.6195e-05 0.00046669 4.6859e+05 2024-05-09 10:12:31,016 INFO [main.py:798]
{rank 0/128} MD step = 290000 step time: 00:00:00.275323 Performance: 34.832 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:12:43,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 60.15 -30740 6592.5 -37333 -37333 0.00022858 0.00011429 0.0003905 4.6877e+05 2024-05-09 10:13:16,917 INFO [main.py:798]
{rank 0/128} MD step = 290100 step time: 00:00:00.323249 Performance: 34.833 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:13:28,945 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 60.436 -30713 6623.8 -37336 -37336 0.00018096 0.00010477 0.00030478 4.6896e+05 2024-05-09 10:14:01,719 INFO [main.py:798]
{rank 0/128} MD step = 290200 step time: 00:00:00.294363 Performance: 34.834 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:14:13,646 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 59.589 -30831 6531 -37362 -37362 0.00021906 7.6195e-05 0.00045717 4.6913e+05 2024-05-09 10:14:45,562 INFO [main.py:798]
{rank 0/128} MD step = 290300 step time: 00:00:00.326674 Performance: 34.836 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:14:57,367 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 59.493 -30814 6520.5 -37334 -37334 0.00020954 -7.6195e-05 0.00032383 4.6928e+05 2024-05-09 10:15:30,283 INFO [main.py:798]
{rank 0/128} MD step = 290400 step time: 00:00:00.314204 Performance: 34.837 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:15:41,388 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 60.532 -30707 6634.3 -37342 -37342 0.00017144 0.00020954 0.00043812 4.6944e+05 2024-05-09 10:16:16,687 INFO [main.py:798]
{rank 0/128} MD step = 290500 step time: 00:00:00.348758 Performance: 34.838 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:16:28,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 59.284 -30849 6497.6 -37346 -37346 0.00012382 0.00020954 0.00033335 4.6959e+05 2024-05-09 10:16:59,163 INFO [main.py:798]
{rank 0/128} MD step = 290600 step time: 00:00:00.349075 Performance: 34.839 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:17:06,972 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 59.699 -30845 6543.1 -37388 -37388 0.00014287 -0.00015239 0.00047622 4.6974e+05 2024-05-09 10:17:41,926 INFO [main.py:798]
{rank 0/128} MD step = 290700 step time: 00:00:00.347746 Performance: 34.841 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:17:52,753 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 60.147 -30737 6592.2 -37329 -37329 0.00026192 0.00028573 0.00032383 4.699e+05 2024-05-09 10:18:23,544 INFO [main.py:798]
{rank 0/128} MD step = 290800 step time: 00:00:00.306825 Performance: 34.843 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:18:33,987 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 59.805 -30837 6554.8 -37392 -37392 0.00030478 0.00019049 0.00030478 4.7008e+05 2024-05-09 10:19:08,562 INFO [main.py:798]
{rank 0/128} MD step = 290900 step time: 00:00:00.267618 Performance: 34.844 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:19:21,254 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 60.311 -30682 6610.2 -37292 -37292 0.00040955 0.00022858 0.00034288 4.7026e+05 2024-05-09 10:19:53,698 INFO [main.py:798]
{rank 0/128} MD step = 291000 step time: 00:00:00.268839 Performance: 34.845 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 10:20:03,697 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 60.466 -30737 6627.2 -37364 -37364 0.00033335 0.00023335 0.00036669 4.7044e+05 2024-05-09 10:20:38,613 INFO [main.py:798]
{rank 0/128} MD step = 291100 step time: 00:00:00.306803 Performance: 34.846 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 10:20:49,224 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 60.857 -30639 6670 -37309 -37309 0.00027621 9.5243e-05 0.00047622 4.7058e+05 2024-05-09 10:21:22,301 INFO [main.py:798]
{rank 0/128} MD step = 291200 step time: 00:00:00.331324 Performance: 34.848 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 10:21:34,572 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 59.832 -30847 6557.6 -37404 -37404 0.00020954 -9.5243e-06 0.00040955 4.7073e+05 2024-05-09 10:22:07,979 INFO [main.py:798]
{rank 0/128} MD step = 291300 step time: 00:00:00.302081 Performance: 34.849 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 10:22:18,514 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 59.87 -30732 6561.8 -37294 -37294 0.00025716 -7.6195e-05 0.00035716 4.7096e+05 2024-05-09 10:22:51,297 INFO [main.py:798]
{rank 0/128} MD step = 291400 step time: 00:00:00.336703 Performance: 34.850 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 10:23:03,023 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 60.064 -30804 6583.1 -37387 -37387 0.00029525 0.00011429 0.00028573 4.7111e+05 2024-05-09 10:23:33,251 INFO [main.py:798]
{rank 0/128} MD step = 291500 step time: 00:00:00.336945 Performance: 34.852 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 10:23:45,985 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 60.229 -30713 6601.2 -37314 -37314 0.00019049 5.7146e-05 0.00034288 4.7133e+05 2024-05-09 10:24:16,419 INFO [main.py:798]
{rank 0/128} MD step = 291600 step time: 00:00:00.321014 Performance: 34.853 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 10:24:28,885 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 60.785 -30577 6662.1 -37239 -37239 0.00024763 -1.9049e-05 0.0003524 4.7148e+05 2024-05-09 10:25:01,342 INFO [main.py:798]
{rank 0/128} MD step = 291700 step time: 00:00:00.339486 Performance: 34.855 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 10:25:12,347 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 59.425 -30788 6513 -37301 -37301 0.00030478 0.00019049 0.00043812 4.7166e+05 2024-05-09 10:25:44,825 INFO [main.py:798]
{rank 0/128} MD step = 291800 step time: 00:00:00.317478 Performance: 34.856 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 10:25:55,084 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 60.525 -30669 6633.7 -37302 -37302 0.00015239 7.6195e-05 0.00040002 4.7181e+05 2024-05-09 10:26:24,376 INFO [main.py:798]
{rank 0/128} MD step = 291900 step time: 00:00:00.310080 Performance: 34.858 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 10:26:36,618 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 60.134 -30866 6590.8 -37456 -37456 0.0001762 -7.6195e-05 0.00047622 4.7196e+05 2024-05-09 10:27:11,535 INFO [main.py:798]
{rank 0/128} MD step = 292000 step time: 00:00:00.309611 Performance: 34.859 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 10:27:25,000 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 58.769 -31012 6441.2 -37453 -37453 0.00011429 0.00028573 0.00028573 4.7215e+05 2024-05-09 10:27:56,203 INFO [main.py:798]
{rank 0/128} MD step = 292100 step time: 00:00:00.252367 Performance: 34.860 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 10:28:09,037 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 60.312 -30726 6610.2 -37337 -37337 0.00014287 8.5719e-05 0.00031907 4.7234e+05 2024-05-09 10:28:48,929 INFO [main.py:798]
{rank 0/128} MD step = 292200 step time: 00:00:00.313698 Performance: 34.859 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 10:29:01,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 60.652 -30763 6647.6 -37411 -37411 0.00022858 -5.7146e-05 0.00040478 4.7252e+05 2024-05-09 10:29:34,448 INFO [main.py:798]
{rank 0/128} MD step = 292300 step time: 00:00:00.287944 Performance: 34.860 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 10:29:47,858 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 59.903 -30784 6565.5 -37350 -37350 0.00026668 -0.00015239 0.00029049 4.7271e+05 2024-05-09 10:30:21,512 INFO [main.py:798]
{rank 0/128} MD step = 292400 step time: 00:00:00.267068 Performance: 34.861 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 10:30:33,427 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 59.628 -30798 6535.3 -37333 -37333 0.00023811 -0.00011429 0.00024763 4.7287e+05 2024-05-09 10:31:07,097 INFO [main.py:798]
{rank 0/128} MD step = 292500 step time: 00:00:00.331359 Performance: 34.862 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 10:31:18,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 60.488 -30794 6629.6 -37423 -37423 0.00019049 0.00013334 0.00038097 4.7304e+05 2024-05-09 10:31:52,158 INFO [main.py:798]
{rank 0/128} MD step = 292600 step time: 00:00:00.328356 Performance: 34.863 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:32:02,908 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 60.009 -30762 6577.1 -37339 -37339 0.00013334 0.00018096 0.00030478 4.7324e+05 2024-05-09 10:32:35,449 INFO [main.py:798]
{rank 0/128} MD step = 292700 step time: 00:00:00.329840 Performance: 34.865 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:32:46,243 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 59.566 -30837 6528.5 -37365 -37365 0.00024763 7.6195e-05 0.00041907 4.7342e+05 2024-05-09 10:33:18,544 INFO [main.py:798]
{rank 0/128} MD step = 292800 step time: 00:00:00.341605 Performance: 34.866 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:33:28,918 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 59.899 -30751 6565 -37316 -37316 0.00028573 2.8573e-05 0.00032383 4.736e+05 2024-05-09 10:34:02,315 INFO [main.py:798]
{rank 0/128} MD step = 292900 step time: 00:00:00.346865 Performance: 34.868 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:34:15,585 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 60.291 -30774 6608 -37382 -37382 0.00019049 0.00027621 0.00048574 4.7377e+05 2024-05-09 10:34:45,548 INFO [main.py:798]
{rank 0/128} MD step = 293000 step time: 00:00:00.378436 Performance: 34.869 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:34:52,365 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 60.206 -30845 6598.7 -37443 -37443 0.00026668 0.00020001 0.00038097 4.7395e+05 2024-05-09 10:35:26,629 INFO [main.py:798]
{rank 0/128} MD step = 293100 step time: 00:00:00.345468 Performance: 34.871 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:35:37,631 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 59.779 -30817 6551.9 -37369 -37369 0.00024763 0.00010477 0.00040002 4.7411e+05 2024-05-09 10:36:08,610 INFO [main.py:798]
{rank 0/128} MD step = 293200 step time: 00:00:00.308297 Performance: 34.873 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:36:21,784 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 60.07 -30747 6583.8 -37331 -37331 0.00019049 0.00012382 0.00038097 4.7428e+05 2024-05-09 10:36:53,317 INFO [main.py:798]
{rank 0/128} MD step = 293300 step time: 00:00:00.305724 Performance: 34.874 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:37:08,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 60.055 -30859 6582.1 -37441 -37441 0.0002143 0.00017144 0.00026668 4.7447e+05 2024-05-09 10:37:40,704 INFO [main.py:798]
{rank 0/128} MD step = 293400 step time: 00:00:00.338037 Performance: 34.875 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:37:52,299 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 59.783 -30995 6552.2 -37547 -37547 0.00019049 0.00019049 0.00034288 4.7461e+05 2024-05-09 10:38:24,604 INFO [main.py:798]
{rank 0/128} MD step = 293500 step time: 00:00:00.280028 Performance: 34.876 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:38:37,636 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 60.451 -30808 6625.6 -37434 -37434 0.00016191 -3.8097e-05 0.00032383 4.748e+05 2024-05-09 10:39:12,482 INFO [main.py:798]
{rank 0/128} MD step = 293600 step time: 00:00:00.300689 Performance: 34.876 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:39:24,494 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 59.463 -30929 6517.2 -37446 -37446 0.00011429 0.00010477 0.00047622 4.7497e+05 2024-05-09 10:39:55,703 INFO [main.py:798]
{rank 0/128} MD step = 293700 step time: 00:00:00.289918 Performance: 34.878 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:40:05,723 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 59.822 -30948 6556.6 -37504 -37504 0.00019049 0.00011429 0.00044288 4.7517e+05 2024-05-09 10:40:40,210 INFO [main.py:798]
{rank 0/128} MD step = 293800 step time: 00:00:00.322662 Performance: 34.879 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 10:40:54,654 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 59.88 -30938 6562.9 -37501 -37501 0.00011429 0.00020001 0.00034288 4.7534e+05 2024-05-09 10:41:26,507 INFO [main.py:798]
{rank 0/128} MD step = 293900 step time: 00:00:00.335294 Performance: 34.880 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:41:43,889 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 59.952 -30746 6570.9 -37317 -37317 0.00016191 0.0002524 0.00028573 4.7548e+05 2024-05-09 10:42:16,062 INFO [main.py:798]
{rank 0/128} MD step = 294000 step time: 00:00:00.269078 Performance: 34.880 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:42:26,986 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 60.208 -30857 6598.9 -37456 -37456 0.00020001 9.5243e-05 0.00032383 4.7564e+05 2024-05-09 10:43:00,609 INFO [main.py:798]
{rank 0/128} MD step = 294100 step time: 00:00:00.284504 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:43:14,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294100 58820 59.636 -30804 6536.1 -37340 -37340 0.00015239 0.00011429 0.00022858 4.7584e+05 2024-05-09 10:43:48,391 INFO [main.py:798]
{rank 0/128} MD step = 294200 step time: 00:00:00.368879 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:44:02,718 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 59.787 -30895 6552.7 -37448 -37448 0.00020954 0.00019049 0.00032383 4.7598e+05 2024-05-09 10:44:35,758 INFO [main.py:798]
{rank 0/128} MD step = 294300 step time: 00:00:00.327521 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:44:47,606 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 59.26 -30935 6495 -37430 -37430 0.00019049 -3.8097e-05 0.00047622 4.7616e+05 2024-05-09 10:45:18,369 INFO [main.py:798]
{rank 0/128} MD step = 294400 step time: 00:00:00.357698 Performance: 34.884 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:45:29,620 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 60.376 -30932 6617.2 -37550 -37550 0.00015239 0.00019049 0.00024763 4.7631e+05 2024-05-09 10:46:01,793 INFO [main.py:798]
{rank 0/128} MD step = 294500 step time: 00:00:00.328526 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:46:12,546 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 59.453 -30973 6516.2 -37489 -37489 0.00038097 -0.00011429 0.00049527 4.7648e+05 2024-05-09 10:46:43,862 INFO [main.py:798]
{rank 0/128} MD step = 294600 step time: 00:00:00.299465 Performance: 34.887 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:46:57,015 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 59.905 -30920 6565.6 -37485 -37485 0.00015239 0.00022858 0.00036193 4.7668e+05 2024-05-09 10:47:31,080 INFO [main.py:798]
{rank 0/128} MD step = 294700 step time: 00:00:00.292457 Performance: 34.887 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:47:44,667 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 60.302 -30953 6609.1 -37562 -37562 0.00022858 0.00018096 0.00041907 4.7684e+05 2024-05-09 10:48:17,112 INFO [main.py:798]
{rank 0/128} MD step = 294800 step time: 00:00:00.307714 Performance: 34.888 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:48:33,351 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 59.598 -31008 6532.1 -37540 -37540 0.00018096 0.00010477 0.00033335 4.7699e+05 2024-05-09 10:49:18,242 INFO [main.py:798]
{rank 0/128} MD step = 294900 step time: 00:00:00.397333 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:49:29,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 60.409 -30879 6620.9 -37500 -37500 0.00022858 3.8097e-05 0.00021906 4.7718e+05 2024-05-09 10:50:00,280 INFO [main.py:798]
{rank 0/128} MD step = 295000 step time: 00:00:00.341171 Performance: 34.887 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:50:12,935 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 59.41 -30896 6511.4 -37407 -37407 0.00033335 0.00011429 0.00038097 4.7737e+05 2024-05-09 10:50:43,744 INFO [main.py:798]
{rank 0/128} MD step = 295100 step time: 00:00:00.316943 Performance: 34.889 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:50:54,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295100 59020 60.944 -30853 6679.5 -37532 -37532 -7.6195e-05 0.00026668 0.00032383 4.7753e+05 2024-05-09 10:51:26,006 INFO [main.py:798]
{rank 0/128} MD step = 295200 step time: 00:00:00.309716 Performance: 34.890 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:51:45,873 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 59.924 -31071 6567.8 -37639 -37639 0.00026668 0.00012382 0.00013334 4.7766e+05 2024-05-09 10:52:15,924 INFO [main.py:798]
{rank 0/128} MD step = 295300 step time: 00:00:00.314652 Performance: 34.890 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:52:27,165 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 60.343 -30848 6613.7 -37462 -37462 0.00015239 7.6195e-05 0.00033335 4.7786e+05 2024-05-09 10:53:01,074 INFO [main.py:798]
{rank 0/128} MD step = 295400 step time: 00:00:00.313862 Performance: 34.891 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:53:08,447 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 60.218 -30933 6600 -37533 -37533 9.5243e-05 0.00015239 0.00032383 4.78e+05 2024-05-09 10:53:42,511 INFO [main.py:798]
{rank 0/128} MD step = 295500 step time: 00:00:00.330758 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:54:07,302 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 59.86 -30835 6560.7 -37396 -37396 0.00015239 -0.00015239 0.00038097 4.782e+05 2024-05-09 10:54:39,027 INFO [main.py:798]
{rank 0/128} MD step = 295600 step time: 00:00:00.350836 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:54:46,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295600 59120 60.281 -30812 6606.9 -37419 -37419 -1.9049e-05 0.00015239 0.00034288 4.7835e+05 2024-05-09 10:55:20,915 INFO [main.py:798]
{rank 0/128} MD step = 295700 step time: 00:00:00.324111 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:55:33,238 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 60.123 -30898 6589.6 -37488 -37488 0.00016191 -0.00011429 0.00030478 4.7852e+05 2024-05-09 10:56:04,070 INFO [main.py:798]
{rank 0/128} MD step = 295800 step time: 00:00:00.333455 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:56:24,491 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 59.743 -31007 6547.9 -37555 -37555 0.00019049 0.00027621 0.00020954 4.7867e+05 2024-05-09 10:56:55,849 INFO [main.py:798]
{rank 0/128} MD step = 295900 step time: 00:00:00.355377 Performance: 34.894 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:57:07,763 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 59.527 -30942 6524.3 -37467 -37467 0.00022858 0.00024287 0.00041907 4.7884e+05 2024-05-09 10:57:39,587 INFO [main.py:798]
{rank 0/128} MD step = 296000 step time: 00:00:00.348932 Performance: 34.896 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 10:57:52,649 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 59.093 -30967 6476.7 -37443 -37443 -8.5719e-05 5.7146e-05 0.00026668 4.7903e+05 2024-05-09 10:58:21,139 INFO [main.py:798]
{rank 0/128} MD step = 296100 step time: 00:00:00.347740 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 10:58:32,370 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 60.143 -30824 6591.8 -37416 -37416 0.00013334 -0.00015239 0.00034288 4.7921e+05 2024-05-09 10:59:05,276 INFO [main.py:798]
{rank 0/128} MD step = 296200 step time: 00:00:00.276020 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 10:59:17,726 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 59.473 -30948 6518.3 -37467 -37467 0.00022858 0.00015239 0.00026668 4.7937e+05 2024-05-09 11:00:01,311 INFO [main.py:798]
{rank 0/128} MD step = 296300 step time: 00:00:00.276440 Performance: 34.897 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:00:14,784 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 59.224 -30942 6491 -37433 -37433 0.00026668 -3.8097e-05 0.00020954 4.7954e+05 2024-05-09 11:00:48,586 INFO [main.py:798]
{rank 0/128} MD step = 296400 step time: 00:00:00.317053 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:00:59,684 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 61.057 -30703 6691.9 -37395 -37395 0.00019049 0.00019049 0.00041907 4.797e+05 2024-05-09 11:01:35,172 INFO [main.py:798]
{rank 0/128} MD step = 296500 step time: 00:00:00.285384 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:01:49,191 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 60.041 -30866 6580.5 -37447 -37447 0.00022858 0.00022382 0.0003524 4.7985e+05 2024-05-09 11:02:21,584 INFO [main.py:798]
{rank 0/128} MD step = 296600 step time: 00:00:00.308508 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:02:36,865 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 60.384 -30761 6618.2 -37379 -37379 0.00015239 0.00015239 0.00036193 4.8006e+05 2024-05-09 11:03:11,626 INFO [main.py:798]
{rank 0/128} MD step = 296700 step time: 00:00:00.309744 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:03:24,277 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 60.208 -30738 6598.9 -37337 -37337 0.00022858 -0.00014287 0.00038097 4.8022e+05 2024-05-09 11:03:59,219 INFO [main.py:798]
{rank 0/128} MD step = 296800 step time: 00:00:00.302267 Performance: 34.900 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:04:16,827 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 59.887 -30936 6563.7 -37500 -37500 1.9049e-05 0.00017144 0.00038097 4.8037e+05 2024-05-09 11:04:49,620 INFO [main.py:798]
{rank 0/128} MD step = 296900 step time: 00:00:00.333316 Performance: 34.900 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:05:03,943 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 60.867 -30731 6671.1 -37402 -37402 -9.5243e-05 0.00011429 0.00026668 4.8058e+05 2024-05-09 11:05:36,792 INFO [main.py:798]
{rank 0/128} MD step = 297000 step time: 00:00:00.389222 Performance: 34.900 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:05:52,180 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 59.373 -30932 6507.3 -37439 -37439 -5.7146e-05 0 0.00049527 4.8074e+05 2024-05-09 11:06:24,530 INFO [main.py:798]
{rank 0/128} MD step = 297100 step time: 00:00:00.314335 Performance: 34.901 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:06:36,914 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 60.081 -30887 6585 -37472 -37472 0.00019049 7.6195e-05 0.00020954 4.8089e+05 2024-05-09 11:07:09,121 INFO [main.py:798]
{rank 0/128} MD step = 297200 step time: 00:00:00.363542 Performance: 34.902 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:07:23,640 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 60.726 -30878 6655.6 -37534 -37534 0.00020954 -1.9049e-05 0.0002524 4.8109e+05 2024-05-09 11:07:56,287 INFO [main.py:798]
{rank 0/128} MD step = 297300 step time: 00:00:00.354026 Performance: 34.902 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:08:11,803 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 59.846 -30932 6559.2 -37491 -37491 0.00021906 0.00022858 0.00046669 4.8127e+05 2024-05-09 11:08:42,713 INFO [main.py:798]
{rank 0/128} MD step = 297400 step time: 00:00:00.354029 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:08:54,589 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 60.087 -30929 6585.6 -37514 -37514 2.8573e-05 0 0.00040002 4.8142e+05 2024-05-09 11:09:25,082 INFO [main.py:798]
{rank 0/128} MD step = 297500 step time: 00:00:00.344087 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:09:36,758 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 60.386 -30670 6618.4 -37289 -37289 0.00020954 1.9049e-05 0.00043812 4.8161e+05 2024-05-09 11:10:14,213 INFO [main.py:798]
{rank 0/128} MD step = 297600 step time: 00:00:00.351150 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:10:28,187 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 59.249 -30975 6493.8 -37469 -37469 0.00018096 8.0957e-05 0.00045717 4.8176e+05 2024-05-09 11:10:59,210 INFO [main.py:798]
{rank 0/128} MD step = 297700 step time: 00:00:00.306488 Performance: 34.906 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:11:17,025 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 60.629 -30855 6645 -37500 -37500 0.00034288 0.00017144 0.00030954 4.8193e+05 2024-05-09 11:11:50,555 INFO [main.py:798]
{rank 0/128} MD step = 297800 step time: 00:00:00.331031 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:12:04,141 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 59.811 -30840 6555.3 -37396 -37396 0.00023811 0.00022858 0.00032383 4.8212e+05 2024-05-09 11:12:32,426 INFO [main.py:798]
{rank 0/128} MD step = 297900 step time: 00:00:00.268350 Performance: 34.907 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:12:44,740 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 59.919 -30811 6567.2 -37378 -37378 0.00019049 9.5243e-05 0.00024763 4.8228e+05 2024-05-09 11:13:16,012 INFO [main.py:798]
{rank 0/128} MD step = 298000 step time: 00:00:00.281182 Performance: 34.909 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 11:13:31,770 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 60.397 -30828 6619.6 -37447 -37447 0.00020477 0.00012382 0.00047622 4.8243e+05 2024-05-09 11:14:03,157 INFO [main.py:798]
{rank 0/128} MD step = 298100 step time: 00:00:00.256497 Performance: 34.909 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:14:17,609 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 60.783 -30976 6661.9 -37638 -37638 0.00037145 5.7146e-05 0.00030478 4.8258e+05 2024-05-09 11:14:49,792 INFO [main.py:798]
{rank 0/128} MD step = 298200 step time: 00:00:00.253833 Performance: 34.910 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:15:02,612 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 59.762 -30933 6550 -37482 -37482 0.00022858 0.00020001 0.00036193 4.8278e+05 2024-05-09 11:15:37,424 INFO [main.py:798]
{rank 0/128} MD step = 298300 step time: 00:00:00.271296 Performance: 34.910 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:15:50,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 60.385 -30982 6618.2 -37601 -37601 0.00010477 0.00024763 0.00048098 4.8294e+05 2024-05-09 11:16:25,040 INFO [main.py:798]
{rank 0/128} MD step = 298400 step time: 00:00:00.262043 Performance: 34.911 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:16:42,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 59.356 -30900 6505.5 -37406 -37406 0.00030478 0.00011905 0.00038097 4.8311e+05 2024-05-09 11:17:15,447 INFO [main.py:798]
{rank 0/128} MD step = 298500 step time: 00:00:00.278323 Performance: 34.911 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:17:27,500 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 59.911 -30857 6566.4 -37424 -37424 0.00026668 0.00019049 0.00037145 4.8329e+05 2024-05-09 11:18:00,511 INFO [main.py:798]
{rank 0/128} MD step = 298600 step time: 00:00:00.266437 Performance: 34.912 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:18:12,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 59.652 -30968 6538 -37506 -37506 4.7622e-06 0 0.00045241 4.8346e+05 2024-05-09 11:18:44,912 INFO [main.py:798]
{rank 0/128} MD step = 298700 step time: 00:00:00.266882 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:18:58,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298700 59740 59.857 -30893 6560.4 -37453 -37453 0.00030478 0.00011429 0.00027859 4.8361e+05 2024-05-09 11:19:33,618 INFO [main.py:798]
{rank 0/128} MD step = 298800 step time: 00:00:00.269990 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:19:44,891 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 60.211 -30815 6599.2 -37414 -37414 -0.00022858 0 0.00053336 4.8378e+05 2024-05-09 11:20:21,992 INFO [main.py:798]
{rank 0/128} MD step = 298900 step time: 00:00:00.306267 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:20:38,466 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 60.087 -30858 6585.6 -37443 -37443 0.00028573 1.4287e-05 0.00040955 4.8395e+05 2024-05-09 11:21:12,869 INFO [main.py:798]
{rank 0/128} MD step = 299000 step time: 00:00:00.306972 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:21:24,891 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 60.808 -30815 6664.6 -37479 -37479 0.00020477 0 0.00028573 4.8409e+05 2024-05-09 11:21:58,679 INFO [main.py:798]
{rank 0/128} MD step = 299100 step time: 00:00:00.295384 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 11:22:09,403 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 59.44 -30967 6514.7 -37482 -37482 0.00022858 9.5243e-05 0.00040955 4.8427e+05 2024-05-09 11:22:44,211 INFO [main.py:798]
{rank 0/128} MD step = 299200 step time: 00:00:00.325826 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:22:55,877 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 59.203 -30909 6488.7 -37398 -37398 0.00015239 6.667e-05 0.00045717 4.8445e+05 2024-05-09 11:23:30,855 INFO [main.py:798]
{rank 0/128} MD step = 299300 step time: 00:00:00.333399 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:23:45,909 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 59.218 -30813 6490.4 -37304 -37304 0.00011429 0.0002143 0.00038097 4.8466e+05 2024-05-09 11:24:17,834 INFO [main.py:798]
{rank 0/128} MD step = 299400 step time: 00:00:00.327018 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:24:32,758 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 59.281 -30974 6497.2 -37471 -37471 -9.5243e-06 0 0.0003405 4.8477e+05 2024-05-09 11:25:05,912 INFO [main.py:798]
{rank 0/128} MD step = 299500 step time: 00:00:00.283800 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:25:18,067 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 59.672 -30873 6540.2 -37414 -37414 0.00024763 0.00011429 0.00022858 4.8496e+05 2024-05-09 11:25:53,543 INFO [main.py:798]
{rank 0/128} MD step = 299600 step time: 00:00:00.291703 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:26:11,785 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 59.145 -30897 6482.4 -37380 -37380 0.00023335 0.00020954 0.00034288 4.8512e+05 2024-05-09 11:26:48,854 INFO [main.py:798]
{rank 0/128} MD step = 299700 step time: 00:00:00.297704 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:27:04,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299700 59940 59.775 -30946 6551.4 -37498 -37498 0.00024763 0.00015239 0.00044764 4.8529e+05 2024-05-09 11:27:36,757 INFO [main.py:798]
{rank 0/128} MD step = 299800 step time: 00:00:00.300980 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:27:51,450 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 59.49 -30989 6520.2 -37510 -37510 0.00020477 0.00015239 0.00051431 4.8547e+05 2024-05-09 11:28:23,936 INFO [main.py:798]
{rank 0/128} MD step = 299900 step time: 00:00:00.350791 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:28:35,621 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 60.432 -31002 6623.5 -37626 -37626 0.00014287 0.00015239 0.00022858 4.8562e+05 2024-05-09 11:29:09,134 INFO [main.py:798]
{rank 0/128} MD step = 300000 step time: 00:00:00.320085 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:29:21,217 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 60.323 -30898 6611.5 -37510 -37510 0.00024763 -5.7146e-05 0.00040002 4.8582e+05 2024-05-09 11:29:55,671 INFO [main.py:798]
{rank 0/128} MD step = 300100 step time: 00:00:00.311206 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:30:08,400 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 59.932 -31011 6568.6 -37579 -37579 0.00019049 0.00011429 0.00027621 4.8596e+05 2024-05-09 11:30:41,300 INFO [main.py:798]
{rank 0/128} MD step = 300200 step time: 00:00:00.321800 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:30:54,429 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 59.952 -30970 6570.8 -37540 -37540 0.00017144 -0.00030478 0.00024763 4.8612e+05 2024-05-09 11:31:28,563 INFO [main.py:798]
{rank 0/128} MD step = 300300 step time: 00:00:00.345154 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:31:43,556 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 60.52 -30845 6633 -37478 -37478 0.00026668 5.7146e-05 0.00053336 4.863e+05 2024-05-09 11:32:16,389 INFO [main.py:798]
{rank 0/128} MD step = 300400 step time: 00:00:00.329584 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:32:34,598 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 60.687 -30922 6651.3 -37573 -37573 0.00020954 0.00028097 0.00032383 4.8648e+05 2024-05-09 11:33:06,228 INFO [main.py:798]
{rank 0/128} MD step = 300500 step time: 00:00:00.319862 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:33:19,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 60.519 -30822 6633 -37455 -37455 0.00017144 0.00016668 0.00030478 4.8666e+05 2024-05-09 11:33:53,324 INFO [main.py:798]
{rank 0/128} MD step = 300600 step time: 00:00:00.329258 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:34:07,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 60.5 -30807 6630.8 -37438 -37438 0.00030478 6.667e-05 0.00020954 4.8685e+05 2024-05-09 11:34:40,503 INFO [main.py:798]
{rank 0/128} MD step = 300700 step time: 00:00:00.319752 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:34:53,425 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 60.066 -30862 6583.3 -37445 -37445 0.00015239 -7.6195e-05 0.00017144 4.8699e+05 2024-05-09 11:35:25,540 INFO [main.py:798]
{rank 0/128} MD step = 300800 step time: 00:00:00.307580 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:35:40,336 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 61.272 -30633 6715.5 -37349 -37349 6.667e-05 7.6195e-05 0.00041907 4.8718e+05 2024-05-09 11:36:17,729 INFO [main.py:798]
{rank 0/128} MD step = 300900 step time: 00:00:00.341513 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:36:32,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300900 60180 59.378 -31010 6507.9 -37518 -37518 0.00028097 0.00015715 0.00026668 4.8732e+05 2024-05-09 11:37:06,076 INFO [main.py:798]
{rank 0/128} MD step = 301000 step time: 00:00:00.339076 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:37:19,708 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 60.508 -30961 6631.8 -37592 -37592 0.00030478 0.00023335 0.00038097 4.8749e+05 2024-05-09 11:37:54,202 INFO [main.py:798]
{rank 0/128} MD step = 301100 step time: 00:00:00.447954 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:38:18,039 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 60.049 -30928 6581.4 -37510 -37510 0.00015239 -0.00015239 0.00037621 4.8769e+05 2024-05-09 11:38:49,105 INFO [main.py:798]
{rank 0/128} MD step = 301200 step time: 00:00:00.365382 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:39:12,954 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 60.086 -30985 6585.5 -37571 -37571 0.00015239 0.00019049 0.0004286 4.8782e+05 2024-05-09 11:39:43,959 INFO [main.py:798]
{rank 0/128} MD step = 301300 step time: 00:00:00.339605 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:39:58,413 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 60.471 -30870 6627.7 -37498 -37498 0.00022382 0.00026668 0.00046669 4.8801e+05 2024-05-09 11:40:29,135 INFO [main.py:798]
{rank 0/128} MD step = 301400 step time: 00:00:00.351645 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:40:52,617 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 59.804 -30954 6554.6 -37509 -37509 0.00024763 0.00017144 0.00034288 4.8818e+05 2024-05-09 11:41:24,813 INFO [main.py:798]
{rank 0/128} MD step = 301500 step time: 00:00:00.341031 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:41:38,073 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 59.822 -30867 6556.6 -37423 -37423 0.00021906 -9.5243e-06 0.00020954 4.8837e+05 2024-05-09 11:42:11,816 INFO [main.py:798]
{rank 0/128} MD step = 301600 step time: 00:00:00.394726 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:42:22,885 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 60.423 -30865 6622.4 -37487 -37487 0.00014287 -7.6195e-05 0.00026668 4.8854e+05 2024-05-09 11:42:55,139 INFO [main.py:798]
{rank 0/128} MD step = 301700 step time: 00:00:00.344022 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:43:09,357 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 59.744 -30958 6548 -37506 -37506 0.00030478 0.00023811 0.00028573 4.8871e+05 2024-05-09 11:43:40,633 INFO [main.py:798]
{rank 0/128} MD step = 301800 step time: 00:00:00.330845 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:43:53,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 60.363 -30824 6615.8 -37440 -37440 0.00026668 3.8097e-05 0.00051431 4.8889e+05 2024-05-09 11:44:25,493 INFO [main.py:798]
{rank 0/128} MD step = 301900 step time: 00:00:00.308059 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:44:40,193 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 60.202 -30941 6598.2 -37539 -37539 0.00022858 0.00011429 0.00045717 4.8903e+05 2024-05-09 11:45:13,411 INFO [main.py:798]
{rank 0/128} MD step = 302000 step time: 00:00:00.321755 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:45:28,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 60.089 -30874 6585.9 -37460 -37460 0.00016668 0.00016191 0.00036193 4.892e+05 2024-05-09 11:46:00,899 INFO [main.py:798]
{rank 0/128} MD step = 302100 step time: 00:00:00.346878 Performance: 34.924 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:46:15,597 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 60.927 -30868 6677.7 -37546 -37546 0.00020001 -1.4287e-05 0.00020954 4.8938e+05 2024-05-09 11:46:48,450 INFO [main.py:798]
{rank 0/128} MD step = 302200 step time: 00:00:00.366869 Performance: 34.924 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:46:59,147 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 59.617 -30959 6534.1 -37493 -37493 -0.00011429 0.00032859 0.00041907 4.8954e+05 2024-05-09 11:47:30,495 INFO [main.py:798]
{rank 0/128} MD step = 302300 step time: 00:00:00.401843 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:47:44,959 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 60.185 -30845 6596.4 -37441 -37441 0.00017144 7.6195e-05 0.00043812 4.8972e+05 2024-05-09 11:48:18,167 INFO [main.py:798]
{rank 0/128} MD step = 302400 step time: 00:00:00.306670 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:48:31,448 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 60.04 -30941 6580.5 -37522 -37522 0.00017144 0.00024763 0.00028573 4.8989e+05 2024-05-09 11:49:03,006 INFO [main.py:798]
{rank 0/128} MD step = 302500 step time: 00:00:00.320818 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:49:17,132 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 59.802 -30928 6554.4 -37482 -37482 0.00026668 0.00018096 0.00036193 4.9009e+05 2024-05-09 11:49:47,152 INFO [main.py:798]
{rank 0/128} MD step = 302600 step time: 00:00:00.328015 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:50:07,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 60.394 -30789 6619.2 -37409 -37409 0.00030478 0.00022858 0.00041907 4.9026e+05 2024-05-09 11:50:40,508 INFO [main.py:798]
{rank 0/128} MD step = 302700 step time: 00:00:00.356684 Performance: 34.928 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:50:58,213 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 60.487 -30862 6629.4 -37491 -37491 0.00017144 3.8097e-05 0.00022858 4.9042e+05 2024-05-09 11:51:32,736 INFO [main.py:798]
{rank 0/128} MD step = 302800 step time: 00:00:00.341137 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:51:55,283 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 60.429 -30821 6623.1 -37444 -37444 0.00034288 0.00020954 0.00028573 4.9059e+05 2024-05-09 11:52:31,089 INFO [main.py:798]
{rank 0/128} MD step = 302900 step time: 00:00:00.380154 Performance: 34.925 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:52:43,661 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 60.012 -30832 6577.3 -37410 -37410 0.00018096 0.00013334 0.00041907 4.9078e+05 2024-05-09 11:53:17,050 INFO [main.py:798]
{rank 0/128} MD step = 303000 step time: 00:00:00.354929 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:53:29,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 60.306 -30899 6609.7 -37509 -37509 0.00026668 1.9049e-05 0.00028573 4.9093e+05 2024-05-09 11:54:01,968 INFO [main.py:798]
{rank 0/128} MD step = 303100 step time: 00:00:00.330387 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:54:14,270 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 59.54 -31001 6525.7 -37527 -37527 0.00024763 3.3335e-05 0.0003905 4.9108e+05 2024-05-09 11:54:43,853 INFO [main.py:798]
{rank 0/128} MD step = 303200 step time: 00:00:00.363630 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:54:56,658 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 59.909 -30913 6566.1 -37479 -37479 0.00020001 6.667e-05 0.00045717 4.9126e+05 2024-05-09 11:55:27,286 INFO [main.py:798]
{rank 0/128} MD step = 303300 step time: 00:00:00.340313 Performance: 34.930 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:55:40,359 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 60.085 -30860 6585.4 -37446 -37446 0.00030478 0.00020001 0.00029525 4.9141e+05 2024-05-09 11:56:13,004 INFO [main.py:798]
{rank 0/128} MD step = 303400 step time: 00:00:00.289366 Performance: 34.931 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 11:56:26,167 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 60.764 -31045 6659.8 -37705 -37705 0.00030478 0.00028573 0.00037145 4.9155e+05 2024-05-09 11:56:57,799 INFO [main.py:798]
{rank 0/128} MD step = 303500 step time: 00:00:00.290862 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 11:57:12,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 59.556 -31191 6527.4 -37718 -37718 0.00025716 5.7146e-05 0.00022858 4.9176e+05 2024-05-09 11:57:44,709 INFO [main.py:798]
{rank 0/128} MD step = 303600 step time: 00:00:00.280161 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 11:57:59,390 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 59.846 -31015 6559.2 -37574 -37574 0.00019049 0.0001381 0.00052384 4.9194e+05 2024-05-09 11:58:33,271 INFO [main.py:798]
{rank 0/128} MD step = 303700 step time: 00:00:00.286816 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 11:58:45,455 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 59.094 -31178 6476.7 -37655 -37655 0.00022858 0.00026668 0.00053336 4.9208e+05 2024-05-09 11:59:24,873 INFO [main.py:798]
{rank 0/128} MD step = 303800 step time: 00:00:00.439918 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 11:59:39,982 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 59.706 -31003 6543.9 -37547 -37547 0.00036669 0.00013334 0.00038097 4.9226e+05 2024-05-09 12:00:12,746 INFO [main.py:798]
{rank 0/128} MD step = 303900 step time: 00:00:00.354846 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:00:23,910 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 60.485 -30820 6629.3 -37449 -37449 0.00028573 0.00030478 0.00024763 4.9243e+05 2024-05-09 12:00:54,242 INFO [main.py:798]
{rank 0/128} MD step = 304000 step time: 00:00:00.330960 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:01:12,332 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 59.233 -31049 6492 -37541 -37541 0.00011429 -0.00015239 0.00034288 4.9258e+05 2024-05-09 12:01:53,527 INFO [main.py:798]
{rank 0/128} MD step = 304100 step time: 00:00:00.399517 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:02:09,156 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 59.692 -30916 6542.3 -37458 -37458 0.00017144 0.00040955 0.00020954 4.9275e+05 2024-05-09 12:02:42,306 INFO [main.py:798]
{rank 0/128} MD step = 304200 step time: 00:00:00.341363 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:02:57,151 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 60.691 -30927 6651.8 -37579 -37579 0.00013334 0.00019049 0.00038097 4.9289e+05 2024-05-09 12:03:27,777 INFO [main.py:798]
{rank 0/128} MD step = 304300 step time: 00:00:00.372358 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:03:43,963 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 60.351 -30841 6614.6 -37456 -37456 0.00028573 0.00022858 0.00036193 4.9307e+05 2024-05-09 12:04:12,478 INFO [main.py:798]
{rank 0/128} MD step = 304400 step time: 00:00:00.375383 Performance: 34.934 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:04:27,871 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 60.437 -30871 6624 -37495 -37495 0.00015239 -6.667e-05 0.00030478 4.9323e+05 2024-05-09 12:05:00,344 INFO [main.py:798]
{rank 0/128} MD step = 304500 step time: 00:00:02.797608 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:05:14,015 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 59.387 -30863 6508.9 -37372 -37372 6.667e-05 -0.00013334 0.00030954 4.9341e+05 2024-05-09 12:05:48,249 INFO [main.py:798]
{rank 0/128} MD step = 304600 step time: 00:00:00.281213 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:06:02,033 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 61.48 -30731 6738.2 -37470 -37470 0.00026668 0.0002262 0.00024763 4.9354e+05 2024-05-09 12:06:33,274 INFO [main.py:798]
{rank 0/128} MD step = 304700 step time: 00:00:00.265257 Performance: 34.936 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:06:48,364 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 60.42 -30860 6622.1 -37483 -37483 0.00024763 0.00013334 0.00038097 4.9371e+05 2024-05-09 12:07:17,231 INFO [main.py:798]
{rank 0/128} MD step = 304800 step time: 00:00:00.262977 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:07:29,779 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 60.202 -30875 6598.2 -37473 -37473 0.00029525 0.00016191 0.00022858 4.9389e+05 2024-05-09 12:08:02,959 INFO [main.py:798]
{rank 0/128} MD step = 304900 step time: 00:00:00.270509 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:08:21,240 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 60.336 -30910 6612.9 -37523 -37523 0.00017144 0.00026668 0.00036193 4.9404e+05 2024-05-09 12:08:53,371 INFO [main.py:798]
{rank 0/128} MD step = 305000 step time: 00:00:00.297930 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:09:06,385 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 60.011 -30902 6577.3 -37480 -37480 0.00017144 -3.8097e-05 0.00049527 4.9421e+05 2024-05-09 12:09:40,732 INFO [main.py:798]
{rank 0/128} MD step = 305100 step time: 00:00:00.281369 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:09:52,752 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 60.39 -30916 6618.8 -37535 -37535 0.00028573 7.6195e-05 0.00041907 4.9441e+05 2024-05-09 12:10:27,028 INFO [main.py:798]
{rank 0/128} MD step = 305200 step time: 00:00:00.290448 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:10:40,096 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 59.882 -30913 6563.2 -37476 -37476 0.00024763 0.00022858 0.00038097 4.9458e+05 2024-05-09 12:11:14,644 INFO [main.py:798]
{rank 0/128} MD step = 305300 step time: 00:00:00.312887 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:11:30,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305300 61060 60.484 -30893 6629.1 -37522 -37522 9.5243e-05 0.00022858 0.00034288 4.9476e+05 2024-05-09 12:12:06,170 INFO [main.py:798]
{rank 0/128} MD step = 305400 step time: 00:00:00.334872 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:12:24,395 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 60.124 -30876 6589.7 -37466 -37466 0.00030478 0.00026668 0.00034288 4.9496e+05 2024-05-09 12:12:52,442 INFO [main.py:798]
{rank 0/128} MD step = 305500 step time: 00:00:00.355621 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:13:14,035 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 60.178 -30818 6595.5 -37414 -37414 0.00022858 0.00011429 0.00028573 4.9512e+05 2024-05-09 12:13:45,042 INFO [main.py:798]
{rank 0/128} MD step = 305600 step time: 00:00:00.332531 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:13:57,639 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 59.469 -30958 6517.9 -37476 -37476 0.00022858 5.7146e-05 0.00020954 4.9526e+05 2024-05-09 12:14:29,101 INFO [main.py:798]
{rank 0/128} MD step = 305700 step time: 00:00:00.334791 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:14:44,436 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 60.159 -30877 6593.5 -37470 -37470 7.1433e-05 0.00017144 0.00041907 4.954e+05 2024-05-09 12:15:26,693 INFO [main.py:798]
{rank 0/128} MD step = 305800 step time: 00:00:00.384261 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:15:40,567 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 60.203 -30887 6598.4 -37485 -37485 0.00012382 4.7622e-05 0.00034288 4.9559e+05 2024-05-09 12:16:14,489 INFO [main.py:798]
{rank 0/128} MD step = 305900 step time: 00:00:00.333746 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:16:31,866 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 59.792 -30947 6553.3 -37500 -37500 0.00015239 0.00022858 0.00036193 4.9577e+05 2024-05-09 12:17:04,089 INFO [main.py:798]
{rank 0/128} MD step = 306000 step time: 00:00:00.321863 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:17:21,213 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 59.465 -31005 6517.4 -37523 -37523 0.00019525 0.00025716 0.00024763 4.959e+05 2024-05-09 12:17:56,931 INFO [main.py:798]
{rank 0/128} MD step = 306100 step time: 00:00:00.428380 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:18:09,893 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 59.524 -30973 6523.9 -37496 -37496 9.5243e-05 0.00015239 0.00040002 4.9608e+05 2024-05-09 12:18:40,253 INFO [main.py:798]
{rank 0/128} MD step = 306200 step time: 00:00:00.354624 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:18:55,701 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 59.89 -30801 6564 -37365 -37365 0.00021906 9.5243e-05 0.00040002 4.9626e+05 2024-05-09 12:19:24,212 INFO [main.py:798]
{rank 0/128} MD step = 306300 step time: 00:00:00.321355 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:19:41,934 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 60.219 -30823 6600.1 -37423 -37423 0.00015239 0 0.00030478 4.9643e+05 2024-05-09 12:20:16,458 INFO [main.py:798]
{rank 0/128} MD step = 306400 step time: 00:00:00.371368 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:20:31,984 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 60.52 -30942 6633.1 -37575 -37575 0.00023811 0.00015239 0.00045717 4.966e+05 2024-05-09 12:21:02,639 INFO [main.py:798]
{rank 0/128} MD step = 306500 step time: 00:00:00.313858 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:21:18,479 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 60.036 -30768 6580.1 -37348 -37348 0.00019049 -7.6195e-05 0.00028573 4.9679e+05 2024-05-09 12:21:48,914 INFO [main.py:798]
{rank 0/128} MD step = 306600 step time: 00:00:00.313795 Performance: 34.942 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:22:00,916 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 60.469 -30748 6627.5 -37375 -37375 0.00024763 0.00020001 0.00033335 4.9696e+05 2024-05-09 12:22:41,463 INFO [main.py:798]
{rank 0/128} MD step = 306700 step time: 00:00:00.321714 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:22:53,834 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 60.548 -30764 6636.1 -37400 -37400 0.00028573 0.00024763 0.00034288 4.9713e+05 2024-05-09 12:23:27,471 INFO [main.py:798]
{rank 0/128} MD step = 306800 step time: 00:00:00.413195 Performance: 34.942 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:23:43,889 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 60.116 -30666 6588.8 -37255 -37255 0.00026668 0.00020954 0.00047622 4.9732e+05 2024-05-09 12:24:13,737 INFO [main.py:798]
{rank 0/128} MD step = 306900 step time: 00:00:00.272838 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:24:28,160 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 60.408 -30815 6620.8 -37436 -37436 0.0002524 7.6195e-05 0.0003143 4.9745e+05 2024-05-09 12:24:59,177 INFO [main.py:798]
{rank 0/128} MD step = 307000 step time: 00:00:00.276079 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:25:14,067 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 60.21 -30789 6599.1 -37388 -37388 0.00015239 0.00013334 0.00033335 4.9763e+05 2024-05-09 12:25:49,604 INFO [main.py:798]
{rank 0/128} MD step = 307100 step time: 00:00:00.262992 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:26:07,002 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 59.809 -30997 6555.1 -37553 -37553 0.00025478 0.00022858 0.00037145 4.9779e+05 2024-05-09 12:26:37,995 INFO [main.py:798]
{rank 0/128} MD step = 307200 step time: 00:00:00.297866 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:26:51,711 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 60.045 -30860 6581 -37441 -37441 0.00030478 0.00019049 0.00027621 4.9798e+05 2024-05-09 12:27:25,839 INFO [main.py:798]
{rank 0/128} MD step = 307300 step time: 00:00:00.259693 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:27:40,817 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 60.476 -30787 6628.3 -37415 -37415 0.00024763 0.00012382 0.00024763 4.9815e+05 2024-05-09 12:28:12,936 INFO [main.py:798]
{rank 0/128} MD step = 307400 step time: 00:00:00.298028 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:28:27,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 59.738 -30921 6547.4 -37468 -37468 0.00015239 0.00015239 0.00028573 4.983e+05 2024-05-09 12:28:59,653 INFO [main.py:798]
{rank 0/128} MD step = 307500 step time: 00:00:00.286365 Performance: 34.945 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:29:13,684 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 60.5 -30936 6630.8 -37567 -37567 0.00019049 0.00022858 0.00028573 4.9846e+05 2024-05-09 12:29:46,195 INFO [main.py:798]
{rank 0/128} MD step = 307600 step time: 00:00:00.299634 Performance: 34.946 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:29:58,918 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 60.32 -30832 6611.2 -37443 -37443 0.00022858 0.00019049 0.0003905 4.9865e+05 2024-05-09 12:30:31,652 INFO [main.py:798]
{rank 0/128} MD step = 307700 step time: 00:00:00.311632 Performance: 34.947 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:30:43,641 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 60.368 -30716 6616.4 -37333 -37333 0.00020477 0.00011429 0.00045717 4.9884e+05 2024-05-09 12:31:16,430 INFO [main.py:798]
{rank 0/128} MD step = 307800 step time: 00:00:00.334365 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:31:27,717 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 59.39 -30910 6509.3 -37420 -37420 0 9.0481e-05 0.00032383 4.99e+05 2024-05-09 12:32:01,286 INFO [main.py:798]
{rank 0/128} MD step = 307900 step time: 00:00:00.260934 Performance: 34.949 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:32:17,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307900 61580 60.273 -30955 6606 -37561 -37561 0.00028573 0.00022858 0.00020954 4.9917e+05 2024-05-09 12:32:54,659 INFO [main.py:798]
{rank 0/128} MD step = 308000 step time: 00:00:00.299758 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:33:08,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 59.948 -31049 6570.4 -37619 -37619 0.00028573 0.00023811 0.00040955 4.9931e+05 2024-05-09 12:33:39,218 INFO [main.py:798]
{rank 0/128} MD step = 308100 step time: 00:00:00.295184 Performance: 34.949 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:34:00,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 60.712 -30794 6654.1 -37448 -37448 -5.2384e-05 0.00015239 0.00053336 4.995e+05 2024-05-09 12:34:34,403 INFO [main.py:798]
{rank 0/128} MD step = 308200 step time: 00:00:00.395495 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:34:50,565 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 60.485 -30839 6629.3 -37468 -37468 0.00021906 0.00011429 0.00053336 4.9966e+05 2024-05-09 12:35:21,522 INFO [main.py:798]
{rank 0/128} MD step = 308300 step time: 00:00:00.341255 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 12:35:33,514 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 59.557 -30947 6527.5 -37474 -37474 0.00015239 0.00019049 0.00044764 4.9982e+05 2024-05-09 12:36:06,319 INFO [main.py:798]
{rank 0/128} MD step = 308400 step time: 00:00:00.327924 Performance: 34.949 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:36:19,528 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 59.907 -30961 6565.8 -37527 -37527 0.00029525 0.00019049 0.00026668 4.9996e+05 2024-05-09 12:36:50,307 INFO [main.py:798]
{rank 0/128} MD step = 308500 step time: 00:00:00.342320 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:37:06,016 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 59.805 -30996 6554.7 -37551 -37551 0.00026668 0.00026668 0.0003524 5.0014e+05 2024-05-09 12:37:42,638 INFO [main.py:798]
{rank 0/128} MD step = 308600 step time: 00:00:00.328893 Performance: 34.950 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:38:01,783 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 60.846 -30946 6668.8 -37615 -37615 0.00011905 0.00017144 0.0003524 5.0032e+05 2024-05-09 12:38:36,419 INFO [main.py:798]
{rank 0/128} MD step = 308700 step time: 00:00:00.315638 Performance: 34.949 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:38:50,300 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 58.376 -31230 6398.1 -37629 -37629 0.00024763 0.00030478 0.00047146 5.005e+05 2024-05-09 12:39:18,753 INFO [main.py:798]
{rank 0/128} MD step = 308800 step time: 00:00:00.308283 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:39:30,055 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 59.761 -31124 6549.9 -37673 -37673 0.00022858 -7.6195e-05 0.00045717 5.0065e+05 2024-05-09 12:40:08,156 INFO [main.py:798]
{rank 0/128} MD step = 308900 step time: 00:00:00.361639 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:40:24,315 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 60.2 -30983 6598 -37581 -37581 0.00026668 0.00026668 0.00034288 5.0084e+05 2024-05-09 12:40:54,965 INFO [main.py:798]
{rank 0/128} MD step = 309000 step time: 00:00:00.298291 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:41:07,897 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 60.245 -31226 6603 -37829 -37829 0.00018096 -2.3811e-05 0.00020954 5.01e+05 2024-05-09 12:41:38,521 INFO [main.py:798]
{rank 0/128} MD step = 309100 step time: 00:00:00.274057 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:41:51,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 59.643 -31204 6536.9 -37741 -37741 0.00017144 0.00020477 0.00049527 5.0116e+05 2024-05-09 12:42:22,711 INFO [main.py:798]
{rank 0/128} MD step = 309200 step time: 00:00:00.280782 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:42:39,770 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 59.761 -30930 6549.9 -37480 -37480 0.00018096 0.00011429 0.00044764 5.0137e+05 2024-05-09 12:43:15,460 INFO [main.py:798]
{rank 0/128} MD step = 309300 step time: 00:00:00.407154 Performance: 34.953 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:43:27,604 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 59.553 -31123 6527.1 -37650 -37650 9.5243e-05 0.00020954 0.00047622 5.015e+05 2024-05-09 12:43:59,523 INFO [main.py:798]
{rank 0/128} MD step = 309400 step time: 00:00:00.371433 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:44:15,326 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 60.166 -31063 6594.3 -37657 -37657 9.5243e-05 0.00020954 0.00036193 5.0167e+05 2024-05-09 12:44:44,936 INFO [main.py:798]
{rank 0/128} MD step = 309500 step time: 00:00:00.323109 Performance: 34.955 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:44:56,709 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 59.733 -31043 6546.8 -37589 -37589 0.00016191 1.9049e-05 0.00029525 5.0181e+05 2024-05-09 12:45:30,426 INFO [main.py:798]
{rank 0/128} MD step = 309600 step time: 00:00:00.310191 Performance: 34.956 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:45:45,221 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 60.222 -30974 6600.4 -37575 -37575 0.00012382 0.00010477 0.00027621 5.0201e+05 2024-05-09 12:46:13,812 INFO [main.py:798]
{rank 0/128} MD step = 309700 step time: 00:00:00.321999 Performance: 34.957 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:46:27,685 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 59.213 -31015 6489.8 -37505 -37505 0.00014287 1.9049e-05 0.00029049 5.0216e+05 2024-05-09 12:47:01,485 INFO [main.py:798]
{rank 0/128} MD step = 309800 step time: 00:00:00.284834 Performance: 34.958 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:47:14,901 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 59.967 -30934 6572.5 -37506 -37506 0.00022858 0.00030478 0.00020954 5.0235e+05 2024-05-09 12:47:46,065 INFO [main.py:798]
{rank 0/128} MD step = 309900 step time: 00:00:00.274596 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:48:02,339 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 60.359 -30897 6615.4 -37512 -37512 6.667e-05 0.00022858 0.00030478 5.0252e+05 2024-05-09 12:48:35,690 INFO [main.py:798]
{rank 0/128} MD step = 310000 step time: 00:00:00.291393 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 12:48:43,892 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 60.175 -30929 6595.2 -37524 -37524 0.00037145 3.8097e-05 0.00038097 5.0268e+05 2024-05-09 12:49:20,191 INFO [main.py:798]
{rank 0/128} MD step = 310100 step time: 00:00:00.299435 Performance: 34.960 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 12:49:31,472 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 58.389 -31185 6399.5 -37585 -37585 8.5719e-05 0.00010001 0.00028573 5.0285e+05 2024-05-09 12:50:08,839 INFO [main.py:798]
{rank 0/128} MD step = 310200 step time: 00:00:00.299131 Performance: 34.960 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 12:50:21,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 60.37 -30842 6616.6 -37459 -37459 0.00010477 0.00017144 0.00030478 5.0305e+05 2024-05-09 12:50:56,596 INFO [main.py:798]
{rank 0/128} MD step = 310300 step time: 00:00:00.353712 Performance: 34.961 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 12:51:10,879 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 60.417 -30928 6621.7 -37550 -37550 0.00021906 0.00022858 0.00020001 5.032e+05 2024-05-09 12:51:40,732 INFO [main.py:798]
{rank 0/128} MD step = 310400 step time: 00:00:00.329232 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 12:51:51,502 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 59.366 -31055 6506.6 -37562 -37562 0.00036193 -9.5243e-05 0.00029525 5.0337e+05 2024-05-09 12:52:21,299 INFO [main.py:798]
{rank 0/128} MD step = 310500 step time: 00:00:00.311300 Performance: 34.964 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 12:52:31,516 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 60.505 -30871 6631.4 -37502 -37502 0.00021906 0.00017144 0.00030478 5.0356e+05 2024-05-09 12:53:03,501 INFO [main.py:798]
{rank 0/128} MD step = 310600 step time: 00:00:00.372587 Performance: 34.965 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 12:53:20,146 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 60.809 -30700 6664.8 -37365 -37365 9.5243e-05 0.00015239 0.00030478 5.0378e+05 2024-05-09 12:53:50,644 INFO [main.py:798]
{rank 0/128} MD step = 310700 step time: 00:00:00.366813 Performance: 34.966 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 12:54:06,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310700 62140 60.779 -30738 6661.5 -37400 -37400 0.00028573 0.00011429 0.00024763 5.0395e+05 2024-05-09 12:54:39,488 INFO [main.py:798]
{rank 0/128} MD step = 310800 step time: 00:00:00.386006 Performance: 34.966 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 12:54:52,445 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 60.304 -30818 6609.4 -37428 -37428 0.00017144 0.00019049 0.00047622 5.0413e+05 2024-05-09 12:55:23,003 INFO [main.py:798]
{rank 0/128} MD step = 310900 step time: 00:00:00.274318 Performance: 34.967 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 12:55:43,065 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 59.913 -30947 6566.6 -37514 -37514 0.00014763 7.6195e-05 0.00034288 5.0428e+05 2024-05-09 12:56:13,174 INFO [main.py:798]
{rank 0/128} MD step = 311000 step time: 00:00:00.271713 Performance: 34.967 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 12:56:27,809 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 59.663 -30813 6539.1 -37352 -37352 0.00038097 0.00013334 0.00043812 5.0449e+05 2024-05-09 12:56:59,306 INFO [main.py:798]
{rank 0/128} MD step = 311100 step time: 00:00:00.319583 Performance: 34.968 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 12:57:11,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 59.349 -31028 6504.8 -37533 -37533 0.00024763 7.6195e-05 0.00043812 5.0462e+05 2024-05-09 12:57:44,202 INFO [main.py:798]
{rank 0/128} MD step = 311200 step time: 00:00:00.389293 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 12:57:55,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 60.393 -30918 6619.2 -37537 -37537 0.00012382 0.00026906 0.00028573 5.0479e+05 2024-05-09 12:58:36,748 INFO [main.py:798]
{rank 0/128} MD step = 311300 step time: 00:00:00.378569 Performance: 34.968 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 12:58:50,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311300 62260 59.734 -30968 6547 -37515 -37515 0.00043812 7.6195e-05 0.0003524 5.0495e+05 2024-05-09 12:59:21,289 INFO [main.py:798]
{rank 0/128} MD step = 311400 step time: 00:00:00.299503 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 12:59:37,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311400 62280 59.59 -30787 6531.2 -37318 -37318 0.00026668 3.8097e-05 0.00033335 5.0516e+05 2024-05-09 13:00:10,261 INFO [main.py:798]
{rank 0/128} MD step = 311500 step time: 00:00:00.300162 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:00:25,154 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 59.96 -30982 6571.7 -37553 -37553 9.5243e-05 5.7146e-05 0.00034288 5.0529e+05 2024-05-09 13:00:58,478 INFO [main.py:798]
{rank 0/128} MD step = 311600 step time: 00:00:00.347176 Performance: 34.970 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:01:12,848 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 59.77 -30991 6550.9 -37542 -37542 0.00017144 7.6195e-05 0.00029525 5.0547e+05 2024-05-09 13:01:44,532 INFO [main.py:798]
{rank 0/128} MD step = 311700 step time: 00:00:00.353114 Performance: 34.971 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:01:57,658 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 60.052 -30909 6581.8 -37491 -37491 0.00030478 0.00015239 0.00041907 5.0564e+05 2024-05-09 13:02:28,516 INFO [main.py:798]
{rank 0/128} MD step = 311800 step time: 00:00:00.340231 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:02:40,080 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 60.764 -30704 6659.8 -37364 -37364 0.00034288 7.6195e-05 0.00037145 5.0585e+05 2024-05-09 13:03:09,077 INFO [main.py:798]
{rank 0/128} MD step = 311900 step time: 00:00:00.306257 Performance: 34.974 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:03:23,912 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 60.731 -30746 6656.2 -37402 -37402 0.00034288 0 0.00049527 5.0601e+05 2024-05-09 13:03:55,291 INFO [main.py:798]
{rank 0/128} MD step = 312000 step time: 00:00:00.310311 Performance: 34.974 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:04:12,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 60.07 -30775 6583.8 -37358 -37358 0.00030478 0.00017144 0.0003524 5.062e+05 2024-05-09 13:04:48,282 INFO [main.py:798]
{rank 0/128} MD step = 312100 step time: 00:00:00.344592 Performance: 34.974 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:05:02,850 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 59.373 -30931 6507.4 -37438 -37438 0.00012382 0.00029049 0.00030478 5.0635e+05 2024-05-09 13:05:33,162 INFO [main.py:798]
{rank 0/128} MD step = 312200 step time: 00:00:00.336962 Performance: 34.975 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:05:46,377 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 60.065 -30906 6583.2 -37489 -37489 0.00019049 0.00022858 0.00057146 5.0655e+05 2024-05-09 13:06:18,137 INFO [main.py:798]
{rank 0/128} MD step = 312300 step time: 00:00:00.304799 Performance: 34.976 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:06:31,504 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 59.691 -30857 6542.2 -37400 -37400 0.00030954 5.7146e-05 0.00032383 5.0673e+05 2024-05-09 13:07:02,551 INFO [main.py:798]
{rank 0/128} MD step = 312400 step time: 00:00:00.285211 Performance: 34.977 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:07:15,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312400 62480 60.123 -30995 6589.5 -37585 -37585 0.00015715 0.00024763 0.00028097 5.0685e+05 2024-05-09 13:07:46,607 INFO [main.py:798]
{rank 0/128} MD step = 312500 step time: 00:00:00.286967 Performance: 34.978 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:08:01,182 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 59.322 -30980 6501.8 -37482 -37482 0.00017144 0.00030478 0.00036193 5.0702e+05 2024-05-09 13:08:39,210 INFO [main.py:798]
{rank 0/128} MD step = 312600 step time: 00:00:00.302365 Performance: 34.977 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:08:51,295 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 59.539 -31029 6525.6 -37555 -37555 0.00022858 0.00026668 0.00023335 5.0719e+05 2024-05-09 13:09:25,628 INFO [main.py:798]
{rank 0/128} MD step = 312700 step time: 00:00:00.397732 Performance: 34.978 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:09:37,859 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 59.957 -30921 6571.4 -37493 -37493 -9.0481e-05 0.00011429 0.00034288 5.0738e+05 2024-05-09 13:10:10,663 INFO [main.py:798]
{rank 0/128} MD step = 312800 step time: 00:00:00.359322 Performance: 34.979 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:10:21,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 59.032 -31169 6470 -37639 -37639 0.00024763 0.00019049 0.00039526 5.0751e+05 2024-05-09 13:10:53,602 INFO [main.py:798]
{rank 0/128} MD step = 312900 step time: 00:00:00.377886 Performance: 34.980 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:11:05,550 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 60.288 -31046 6607.6 -37654 -37654 0.00024763 0.00019049 0.00040002 5.0765e+05 2024-05-09 13:11:38,398 INFO [main.py:798]
{rank 0/128} MD step = 313000 step time: 00:00:00.386371 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:11:50,490 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 60.431 -30921 6623.3 -37544 -37544 0.00015239 0.00024763 0.00034288 5.0784e+05 2024-05-09 13:12:19,490 INFO [main.py:798]
{rank 0/128} MD step = 313100 step time: 00:00:00.320474 Performance: 34.983 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 13:12:32,591 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 60.004 -31010 6576.5 -37587 -37587 -9.5243e-06 -4.7622e-05 0.00045717 5.0797e+05 2024-05-09 13:13:07,545 INFO [main.py:798]
{rank 0/128} MD step = 313200 step time: 00:00:00.332543 Performance: 34.984 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:13:20,835 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 59.68 -31025 6541 -37566 -37566 0.00012382 0.00016191 0.00030954 5.0816e+05 2024-05-09 13:13:52,399 INFO [main.py:798]
{rank 0/128} MD step = 313300 step time: 00:00:00.345909 Performance: 34.985 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:14:04,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 60.151 -30988 6592.6 -37581 -37581 0.00026668 7.6195e-05 0.00049527 5.0832e+05 2024-05-09 13:14:34,783 INFO [main.py:798]
{rank 0/128} MD step = 313400 step time: 00:00:00.315473 Performance: 34.986 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:14:47,819 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 60.202 -31023 6598.2 -37621 -37621 0.00022858 0.00022858 0.00038097 5.0849e+05 2024-05-09 13:15:17,046 INFO [main.py:798]
{rank 0/128} MD step = 313500 step time: 00:00:00.278790 Performance: 34.988 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:15:28,935 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 61.286 -30766 6717 -37483 -37483 0 3.8097e-05 0.00034288 5.0868e+05 2024-05-09 13:16:00,042 INFO [main.py:798]
{rank 0/128} MD step = 313600 step time: 00:00:00.274565 Performance: 34.989 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:16:13,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313600 62720 59.524 -31056 6524 -37580 -37580 0.00020954 0.00026668 0.00027621 5.0885e+05 2024-05-09 13:16:47,237 INFO [main.py:798]
{rank 0/128} MD step = 313700 step time: 00:00:00.291073 Performance: 34.990 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:16:59,558 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 60.62 -30922 6644.1 -37566 -37566 0.00049527 0.00013334 0.00019049 5.0903e+05 2024-05-09 13:17:33,236 INFO [main.py:798]
{rank 0/128} MD step = 313800 step time: 00:00:00.365446 Performance: 34.991 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:17:45,936 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 59.229 -30990 6491.5 -37481 -37481 0.00026668 0.00015239 0.0003143 5.0922e+05 2024-05-09 13:18:19,100 INFO [main.py:798]
{rank 0/128} MD step = 313900 step time: 00:00:00.333108 Performance: 34.991 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:18:32,216 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 59.626 -30957 6535.1 -37492 -37492 0.00015715 0.00014287 0.00020954 5.0938e+05 2024-05-09 13:19:03,504 INFO [main.py:798]
{rank 0/128} MD step = 314000 step time: 00:00:00.407206 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:19:16,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 59.767 -31049 6550.5 -37599 -37599 0.00014287 0.00015239 0.00026668 5.0956e+05 2024-05-09 13:19:46,091 INFO [main.py:798]
{rank 0/128} MD step = 314100 step time: 00:00:00.375144 Performance: 34.994 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:19:59,750 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 60.423 -30844 6622.5 -37467 -37467 0.00022858 0.00020477 0.00038097 5.097e+05 2024-05-09 13:20:30,586 INFO [main.py:798]
{rank 0/128} MD step = 314200 step time: 00:00:00.348369 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:20:43,430 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 59.976 -31021 6573.4 -37594 -37594 0.00028573 8.5719e-05 0.00024763 5.0987e+05 2024-05-09 13:21:12,726 INFO [main.py:798]
{rank 0/128} MD step = 314300 step time: 00:00:00.334352 Performance: 34.997 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:21:24,852 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 60.817 -30911 6665.6 -37577 -37577 0.00026668 0.00013334 0.00047622 5.1002e+05 2024-05-09 13:21:54,957 INFO [main.py:798]
{rank 0/128} MD step = 314400 step time: 00:00:00.335918 Performance: 34.998 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:22:08,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 60.438 -30974 6624 -37598 -37598 0.00020954 7.6195e-05 0.00028573 5.102e+05 2024-05-09 13:22:38,922 INFO [main.py:798]
{rank 0/128} MD step = 314500 step time: 00:00:00.262369 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:22:51,798 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 59.015 -31156 6468.1 -37624 -37624 0.00022858 1.9049e-05 0.00022858 5.1037e+05 2024-05-09 13:23:27,863 INFO [main.py:798]
{rank 0/128} MD step = 314600 step time: 00:00:00.303420 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 13:23:40,241 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 59.857 -31036 6560.4 -37597 -37597 1.9049e-05 0.00020954 0.00043812 5.1053e+05 2024-05-09 13:24:12,484 INFO [main.py:798]
{rank 0/128} MD step = 314700 step time: 00:00:00.346392 Performance: 35.001 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:24:25,338 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 58.982 -31066 6464.6 -37531 -37531 0.00020954 9.5243e-05 0.00032383 5.1073e+05 2024-05-09 13:24:57,971 INFO [main.py:798]
{rank 0/128} MD step = 314800 step time: 00:00:00.334545 Performance: 35.002 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:25:09,038 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 59.891 -30924 6564.1 -37488 -37488 0.00022858 -0.00015239 0.00030478 5.1091e+05 2024-05-09 13:25:43,890 INFO [main.py:798]
{rank 0/128} MD step = 314900 step time: 00:00:00.312211 Performance: 35.002 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:25:58,639 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 60.222 -30838 6600.4 -37438 -37438 0.00019049 0.00013334 0.00034288 5.1107e+05 2024-05-09 13:26:32,033 INFO [main.py:798]
{rank 0/128} MD step = 315000 step time: 00:00:00.314240 Performance: 35.003 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:26:45,526 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 59.582 -30979 6530.3 -37509 -37509 0.00020954 0.00013334 0.00041907 5.1121e+05 2024-05-09 13:27:14,883 INFO [main.py:798]
{rank 0/128} MD step = 315100 step time: 00:00:00.273768 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:27:26,076 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 59.899 -30856 6565 -37421 -37421 0.00019049 0.00010477 0.00034288 5.1141e+05 2024-05-09 13:27:59,121 INFO [main.py:798]
{rank 0/128} MD step = 315200 step time: 00:00:00.325461 Performance: 35.005 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:28:12,664 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 59.98 -30989 6573.9 -37563 -37563 0.00017144 0.00014287 0.00024763 5.1154e+05 2024-05-09 13:28:46,885 INFO [main.py:798]
{rank 0/128} MD step = 315300 step time: 00:00:00.315450 Performance: 35.006 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:28:59,365 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 59.924 -30978 6567.8 -37546 -37546 0.00015239 0.00020954 0.00019049 5.1172e+05 2024-05-09 13:29:32,523 INFO [main.py:798]
{rank 0/128} MD step = 315400 step time: 00:00:00.295221 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:29:41,017 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 59.847 -30933 6559.3 -37492 -37492 7.6195e-05 0.00022858 0.00043812 5.1187e+05 2024-05-09 13:30:16,755 INFO [main.py:798]
{rank 0/128} MD step = 315500 step time: 00:00:00.378938 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:30:27,994 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 59.591 -31068 6531.3 -37599 -37599 0.00022858 0.00034288 0.00034288 5.1204e+05 2024-05-09 13:30:58,671 INFO [main.py:798]
{rank 0/128} MD step = 315600 step time: 00:00:00.294980 Performance: 35.009 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:31:13,812 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 60.169 -30931 6594.6 -37525 -37525 0.00021906 7.1433e-05 0.00045717 5.1224e+05 2024-05-09 13:31:43,638 INFO [main.py:798]
{rank 0/128} MD step = 315700 step time: 00:00:00.277004 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 13:31:56,229 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 59.845 -30905 6559.1 -37464 -37464 0.00011429 3.8097e-05 0.0003524 5.1241e+05 2024-05-09 13:32:29,500 INFO [main.py:798]
{rank 0/128} MD step = 315800 step time: 00:00:00.295694 Performance: 35.011 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:32:46,875 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 59.951 -30946 6570.7 -37517 -37517 0.00013334 0.00013334 0.00034288 5.1256e+05 2024-05-09 13:33:16,530 INFO [main.py:798]
{rank 0/128} MD step = 315900 step time: 00:00:00.288906 Performance: 35.012 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:33:29,526 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 59.799 -31047 6554 -37601 -37601 0.00017144 0.00020001 0.00040002 5.1272e+05 2024-05-09 13:34:03,067 INFO [main.py:798]
{rank 0/128} MD step = 316000 step time: 00:00:00.319140 Performance: 35.012 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:34:15,604 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 60.69 -30845 6651.6 -37496 -37496 0.00015239 8.5719e-05 0.00030478 5.1287e+05 2024-05-09 13:34:49,916 INFO [main.py:798]
{rank 0/128} MD step = 316100 step time: 00:00:00.330894 Performance: 35.013 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:35:02,069 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 59.387 -31116 6508.9 -37624 -37624 0.00028573 0.00024287 0.00041907 5.1304e+05 2024-05-09 13:35:33,843 INFO [main.py:798]
{rank 0/128} MD step = 316200 step time: 00:00:00.345794 Performance: 35.014 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:35:47,674 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 60.098 -30987 6586.8 -37573 -37573 0.00011429 0.00030478 0.00038097 5.1322e+05 2024-05-09 13:36:20,089 INFO [main.py:798]
{rank 0/128} MD step = 316300 step time: 00:00:00.383125 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:36:33,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316300 63260 59.801 -30905 6554.3 -37460 -37460 0.00020954 0.00019049 0.00022858 5.1341e+05 2024-05-09 13:37:06,757 INFO [main.py:798]
{rank 0/128} MD step = 316400 step time: 00:00:00.348581 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:37:21,702 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 60.017 -30929 6577.9 -37507 -37507 0.00019049 0.00015239 0.00032859 5.1358e+05 2024-05-09 13:37:53,260 INFO [main.py:798]
{rank 0/128} MD step = 316500 step time: 00:00:00.346493 Performance: 35.016 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:38:07,100 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 59.464 -31080 6517.3 -37597 -37597 9.5243e-05 0.00029525 0.00030478 5.1375e+05 2024-05-09 13:38:38,436 INFO [main.py:798]
{rank 0/128} MD step = 316600 step time: 00:00:00.357215 Performance: 35.017 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 13:38:49,818 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 60.279 -30919 6606.7 -37526 -37526 0.00022858 0.00030478 0.00047622 5.1393e+05 2024-05-09 13:39:20,235 INFO [main.py:798]
{rank 0/128} MD step = 316700 step time: 00:00:00.324350 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:39:37,615 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 58.906 -31029 6456.2 -37485 -37485 0.00014287 0.00036193 0.00036193 5.1411e+05 2024-05-09 13:40:07,311 INFO [main.py:798]
{rank 0/128} MD step = 316800 step time: 00:00:00.311423 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:40:21,528 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 59.802 -30839 6554.4 -37394 -37394 0.0002524 9.5243e-06 0.00040002 5.143e+05 2024-05-09 13:40:54,805 INFO [main.py:798]
{rank 0/128} MD step = 316900 step time: 00:00:00.298943 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:41:06,143 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 60.029 -31006 6579.2 -37585 -37585 9.5243e-05 0.00028573 0.00024763 5.1447e+05 2024-05-09 13:41:41,492 INFO [main.py:798]
{rank 0/128} MD step = 317000 step time: 00:00:00.324609 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:41:58,806 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 59.858 -30984 6560.5 -37544 -37544 0.00019049 5.7146e-05 0.00034288 5.1462e+05 2024-05-09 13:42:37,130 INFO [main.py:798]
{rank 0/128} MD step = 317100 step time: 00:00:00.399606 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:42:47,909 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 59.164 -30863 6484.4 -37347 -37347 0.00026668 0.00013334 0.00030478 5.1482e+05 2024-05-09 13:43:19,838 INFO [main.py:798]
{rank 0/128} MD step = 317200 step time: 00:00:00.336284 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:43:32,586 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 59.303 -30992 6499.7 -37492 -37492 0.00032383 0.00023811 0.0003143 5.1498e+05 2024-05-09 13:44:01,411 INFO [main.py:798]
{rank 0/128} MD step = 317300 step time: 00:00:00.273442 Performance: 35.022 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:44:09,827 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 59.851 -30933 6559.8 -37493 -37493 0.00011429 0.00032383 0.00030478 5.1511e+05 2024-05-09 13:44:46,277 INFO [main.py:798]
{rank 0/128} MD step = 317400 step time: 00:00:00.311261 Performance: 35.023 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:44:59,706 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 59.864 -30813 6561.2 -37374 -37374 0.00034288 0.00030478 0.00032383 5.1528e+05 2024-05-09 13:45:31,642 INFO [main.py:798]
{rank 0/128} MD step = 317500 step time: 00:00:00.288822 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:45:45,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 60.06 -31005 6582.6 -37588 -37588 0.00011905 0.00026668 0.00040002 5.1543e+05 2024-05-09 13:46:17,465 INFO [main.py:798]
{rank 0/128} MD step = 317600 step time: 00:00:00.312701 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:46:35,569 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 59.598 -31058 6532.1 -37590 -37590 0.00026668 0.00019049 0.0001762 5.1559e+05 2024-05-09 13:47:09,217 INFO [main.py:798]
{rank 0/128} MD step = 317700 step time: 00:00:00.268568 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:47:22,081 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 59.444 -31090 6515.2 -37605 -37605 0.00026668 0.00025716 0.00043336 5.1577e+05 2024-05-09 13:47:54,437 INFO [main.py:798]
{rank 0/128} MD step = 317800 step time: 00:00:00.289839 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:48:06,464 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 60.905 -30920 6675.3 -37596 -37596 0.00034288 0 0.00036193 5.1593e+05 2024-05-09 13:48:41,778 INFO [main.py:798]
{rank 0/128} MD step = 317900 step time: 00:00:00.291450 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:48:53,488 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 59.987 -30979 6574.7 -37554 -37554 0.00023811 0.00011429 0.0004286 5.1611e+05 2024-05-09 13:49:34,317 INFO [main.py:798]
{rank 0/128} MD step = 318000 step time: 00:00:00.279292 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:49:46,974 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 59.685 -30881 6541.6 -37422 -37422 0.00013334 0.00023335 0.00032383 5.1633e+05 2024-05-09 13:50:22,804 INFO [main.py:798]
{rank 0/128} MD step = 318100 step time: 00:00:00.267651 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:50:31,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318100 63620 60.99 -30854 6684.6 -37539 -37539 0.00022858 3.8097e-05 0.00034288 5.1648e+05 2024-05-09 13:51:09,470 INFO [main.py:798]
{rank 0/128} MD step = 318200 step time: 00:00:00.331378 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:51:25,115 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 59.562 -30908 6528 -37436 -37436 0.00025716 3.8097e-05 0.00041907 5.1665e+05 2024-05-09 13:51:57,867 INFO [main.py:798]
{rank 0/128} MD step = 318300 step time: 00:00:00.310632 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:52:09,719 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 59.33 -31031 6502.6 -37534 -37534 0.00027859 0.00024763 0.00047622 5.1682e+05 2024-05-09 13:52:44,806 INFO [main.py:798]
{rank 0/128} MD step = 318400 step time: 00:00:00.332175 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:52:57,251 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 60.74 -30903 6657.2 -37561 -37561 0.00020001 0.00015715 0.00024763 5.1701e+05 2024-05-09 13:53:30,097 INFO [main.py:798]
{rank 0/128} MD step = 318500 step time: 00:00:00.333564 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:53:50,051 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 60.021 -30894 6578.4 -37472 -37472 0.00020954 3.8097e-05 0.00029525 5.1717e+05 2024-05-09 13:54:25,203 INFO [main.py:798]
{rank 0/128} MD step = 318600 step time: 00:00:00.345829 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:54:39,357 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 60.116 -31035 6588.8 -37624 -37624 0.0003143 -9.5243e-06 0.00021906 5.173e+05 2024-05-09 13:55:12,986 INFO [main.py:798]
{rank 0/128} MD step = 318700 step time: 00:00:00.341899 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:55:30,177 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 60.196 -30998 6597.6 -37596 -37596 0.00030478 0.00023811 0.00038097 5.1749e+05 2024-05-09 13:56:01,871 INFO [main.py:798]
{rank 0/128} MD step = 318800 step time: 00:00:00.359160 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:56:14,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318800 63760 59.664 -31087 6539.3 -37627 -37627 0.00030478 5.7146e-05 0.00026668 5.1765e+05 2024-05-09 13:56:44,783 INFO [main.py:798]
{rank 0/128} MD step = 318900 step time: 00:00:00.303718 Performance: 35.028 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:56:53,682 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 60.112 -30908 6588.3 -37497 -37497 0.00017144 0.00014287 0.00020954 5.1784e+05 2024-05-09 13:57:29,785 INFO [main.py:798]
{rank 0/128} MD step = 319000 step time: 00:00:00.291617 Performance: 35.029 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:57:42,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 59.705 -31000 6543.7 -37544 -37544 0.00014287 9.5243e-05 0.00048574 5.1801e+05 2024-05-09 13:58:12,359 INFO [main.py:798]
{rank 0/128} MD step = 319100 step time: 00:00:00.339445 Performance: 35.030 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:58:24,277 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 59.347 -31064 6504.5 -37568 -37568 0.00026668 -0.00019049 0.00034288 5.1818e+05 2024-05-09 13:59:03,159 INFO [main.py:798]
{rank 0/128} MD step = 319200 step time: 00:00:00.343746 Performance: 35.030 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 13:59:18,913 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 60.241 -30969 6602.5 -37572 -37572 0.00038097 0.00026668 0.00032383 5.1833e+05 2024-05-09 13:59:50,805 INFO [main.py:798]
{rank 0/128} MD step = 319300 step time: 00:00:00.330968 Performance: 35.030 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:00:02,498 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 59.187 -31181 6486.9 -37668 -37668 0.00016191 0.00011429 0.00030478 5.1852e+05 2024-05-09 14:00:32,101 INFO [main.py:798]
{rank 0/128} MD step = 319400 step time: 00:00:00.335094 Performance: 35.032 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:00:44,842 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 59.676 -30986 6540.6 -37526 -37526 0.00022858 0.00020001 0.00043812 5.1871e+05 2024-05-09 14:01:14,608 INFO [main.py:798]
{rank 0/128} MD step = 319500 step time: 00:00:00.267462 Performance: 35.034 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:01:39,678 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 60.675 -31032 6650 -37682 -37682 0.00013334 0.00013334 0.00020954 5.1885e+05 2024-05-09 14:02:15,099 INFO [main.py:798]
{rank 0/128} MD step = 319600 step time: 00:00:00.510622 Performance: 35.031 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:02:27,313 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 60.533 -30977 6634.5 -37611 -37611 0.00015239 0.00016191 0.00057146 5.19e+05 2024-05-09 14:02:58,519 INFO [main.py:798]
{rank 0/128} MD step = 319700 step time: 00:00:00.333948 Performance: 35.032 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:03:10,179 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 60.317 -30941 6610.9 -37552 -37552 0.00030478 0.00019049 0.00028573 5.192e+05 2024-05-09 14:03:39,950 INFO [main.py:798]
{rank 0/128} MD step = 319800 step time: 00:00:00.285810 Performance: 35.034 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:03:54,522 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 59.475 -30962 6518.5 -37481 -37481 0.00012382 0 0.00011429 5.1938e+05 2024-05-09 14:04:25,297 INFO [main.py:798]
{rank 0/128} MD step = 319900 step time: 00:00:00.275891 Performance: 35.035 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:04:37,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 60.287 -30875 6607.6 -37482 -37482 0.00017144 0.00015239 0.00022858 5.1956e+05 2024-05-09 14:05:09,999 INFO [main.py:798]
{rank 0/128} MD step = 320000 step time: 00:00:00.263673 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:05:23,028 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 60.107 -31084 6587.8 -37672 -37672 0.00030478 7.6195e-05 0.00025716 5.1968e+05 2024-05-09 14:05:57,719 INFO [main.py:798]
{rank 0/128} MD step = 320100 step time: 00:00:00.297707 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:06:11,462 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 59.943 -31026 6569.9 -37596 -37596 0.00015239 0.00019049 0.00019049 5.1987e+05 2024-05-09 14:06:45,204 INFO [main.py:798]
{rank 0/128} MD step = 320200 step time: 00:00:00.291184 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:07:00,739 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 59.946 -31014 6570.2 -37584 -37584 6.667e-05 0.00021906 0.00034288 5.2001e+05 2024-05-09 14:07:34,964 INFO [main.py:798]
{rank 0/128} MD step = 320300 step time: 00:00:00.253967 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:07:50,782 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 61.062 -31017 6692.4 -37709 -37709 7.6195e-05 7.6195e-05 0.00043812 5.2017e+05 2024-05-09 14:08:23,366 INFO [main.py:798]
{rank 0/128} MD step = 320400 step time: 00:00:00.267901 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:08:36,225 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 60.625 -30858 6644.5 -37503 -37503 0.00016191 5.7146e-05 0.00023335 5.2037e+05 2024-05-09 14:09:09,439 INFO [main.py:798]
{rank 0/128} MD step = 320500 step time: 00:00:00.337502 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:09:23,541 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 60.508 -30858 6631.8 -37489 -37489 0.00024287 0.00024763 0.0004905 5.2053e+05 2024-05-09 14:09:57,946 INFO [main.py:798]
{rank 0/128} MD step = 320600 step time: 00:00:00.334838 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:10:12,875 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 60.193 -30847 6597.2 -37444 -37444 0.00013334 0.00026668 0.00033335 5.2067e+05 2024-05-09 14:10:48,534 INFO [main.py:798]
{rank 0/128} MD step = 320700 step time: 00:00:00.370706 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:11:03,272 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 60.509 -30794 6631.9 -37426 -37426 0.00022858 0.00018096 0.00051431 5.2088e+05 2024-05-09 14:11:36,402 INFO [main.py:798]
{rank 0/128} MD step = 320800 step time: 00:00:00.337617 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:11:50,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 59.958 -30948 6571.5 -37520 -37520 0.00022858 7.6195e-05 0.0004286 5.2102e+05 2024-05-09 14:12:23,660 INFO [main.py:798]
{rank 0/128} MD step = 320900 step time: 00:00:00.333623 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:12:36,908 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 60.169 -30985 6594.6 -37580 -37580 0.00022858 0.00030478 0.00033335 5.2116e+05 2024-05-09 14:13:07,293 INFO [main.py:798]
{rank 0/128} MD step = 321000 step time: 00:00:00.300592 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:13:22,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 60.175 -30933 6595.2 -37528 -37528 0.00024763 0.00015239 0.00026668 5.2135e+05 2024-05-09 14:13:55,663 INFO [main.py:798]
{rank 0/128} MD step = 321100 step time: 00:00:00.357772 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:14:08,925 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 60.366 -31013 6616.1 -37629 -37629 0.00021906 0.00022858 0.00020954 5.2152e+05 2024-05-09 14:14:40,908 INFO [main.py:798]
{rank 0/128} MD step = 321200 step time: 00:00:00.310758 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:14:55,608 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 58.951 -31128 6461.2 -37589 -37589 0.00036193 0.00011429 0.0003524 5.2171e+05 2024-05-09 14:15:28,371 INFO [main.py:798]
{rank 0/128} MD step = 321300 step time: 00:00:00.353167 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:15:38,930 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 60.297 -30983 6608.6 -37592 -37592 3.8097e-05 0.00019049 0.00041907 5.219e+05 2024-05-09 14:16:10,449 INFO [main.py:798]
{rank 0/128} MD step = 321400 step time: 00:00:00.323163 Performance: 35.043 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:16:35,152 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 60.345 -30781 6613.9 -37395 -37395 0.00028573 0.00015239 0.00034288 5.2209e+05 2024-05-09 14:17:08,183 INFO [main.py:798]
{rank 0/128} MD step = 321500 step time: 00:00:00.399766 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:17:24,034 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 59.196 -30999 6487.9 -37487 -37487 0.00025716 0.00015239 0.00045717 5.2229e+05 2024-05-09 14:17:57,389 INFO [main.py:798]
{rank 0/128} MD step = 321600 step time: 00:00:00.319871 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:18:09,824 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 59.233 -31113 6492 -37605 -37605 0.00019049 7.6195e-05 0.00028573 5.2242e+05 2024-05-09 14:18:42,568 INFO [main.py:798]
{rank 0/128} MD step = 321700 step time: 00:00:00.339086 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:18:58,453 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 60.84 -30855 6668.2 -37523 -37523 -0.00013334 9.5243e-05 0.00040955 5.2259e+05 2024-05-09 14:19:31,174 INFO [main.py:798]
{rank 0/128} MD step = 321800 step time: 00:00:00.335505 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:19:45,258 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 60.699 -30963 6652.7 -37616 -37616 0.00014287 0.00022858 0.00034288 5.2274e+05 2024-05-09 14:20:15,250 INFO [main.py:798]
{rank 0/128} MD step = 321900 step time: 00:00:00.319166 Performance: 35.043 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:20:29,739 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 60.47 -30959 6627.5 -37586 -37586 0.00024763 0.00014763 0.00030478 5.2291e+05 2024-05-09 14:20:59,829 INFO [main.py:798]
{rank 0/128} MD step = 322000 step time: 00:00:00.303471 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:21:13,982 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 60.635 -30837 6645.7 -37482 -37482 0.00032383 0.00022858 0.00045717 5.2309e+05 2024-05-09 14:21:46,805 INFO [main.py:798]
{rank 0/128} MD step = 322100 step time: 00:00:00.292899 Performance: 35.045 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:22:10,642 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 60.282 -31090 6607 -37697 -37697 0.00010477 6.1908e-05 0.00024763 5.2328e+05 2024-05-09 14:22:46,023 INFO [main.py:798]
{rank 0/128} MD step = 322200 step time: 00:00:00.324958 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:23:01,137 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 59.849 -31020 6559.5 -37579 -37579 5.7146e-05 0.00015239 0.00033811 5.2345e+05 2024-05-09 14:23:30,363 INFO [main.py:798]
{rank 0/128} MD step = 322300 step time: 00:00:00.339489 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:23:42,131 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 60.909 -30919 6675.7 -37595 -37595 0.00011429 0.00013334 0.0004405 5.2362e+05 2024-05-09 14:24:19,265 INFO [main.py:798]
{rank 0/128} MD step = 322400 step time: 00:00:00.314235 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:24:33,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 60.281 -31003 6606.9 -37610 -37610 0.00029525 0.00026668 0.00041907 5.2382e+05 2024-05-09 14:25:05,308 INFO [main.py:798]
{rank 0/128} MD step = 322500 step time: 00:00:00.369704 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:25:21,497 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 59.282 -30797 6497.4 -37295 -37295 0.00024763 1.9049e-05 0.00043812 5.2401e+05 2024-05-09 14:25:54,998 INFO [main.py:798]
{rank 0/128} MD step = 322600 step time: 00:00:00.330318 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:26:13,619 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 60.267 -30829 6605.3 -37434 -37434 0.00017144 0.00019049 0.00045717 5.2416e+05 2024-05-09 14:26:44,838 INFO [main.py:798]
{rank 0/128} MD step = 322700 step time: 00:00:00.318670 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:27:03,226 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 59.214 -31006 6489.9 -37496 -37496 0.00028097 0.00023335 0.00040002 5.2434e+05 2024-05-09 14:27:35,496 INFO [main.py:798]
{rank 0/128} MD step = 322800 step time: 00:00:00.296828 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:27:50,509 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 60.663 -30926 6648.8 -37575 -37575 0.00013334 0.00019049 0.00022858 5.2453e+05 2024-05-09 14:28:25,133 INFO [main.py:798]
{rank 0/128} MD step = 322900 step time: 00:00:00.325923 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:28:56,714 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 59.624 -31062 6534.9 -37597 -37597 0.00015239 0.00011429 0.00034288 5.2469e+05 2024-05-09 14:29:29,789 INFO [main.py:798]
{rank 0/128} MD step = 323000 step time: 00:00:00.319618 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:29:43,308 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 61.08 -30806 6694.5 -37501 -37501 0.00026668 0.00019049 0.00041907 5.2485e+05 2024-05-09 14:30:15,977 INFO [main.py:798]
{rank 0/128} MD step = 323100 step time: 00:00:00.313518 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:30:32,877 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 59.6 -31042 6532.3 -37574 -37574 0.0002143 0.00017144 0.00034288 5.2501e+05 2024-05-09 14:31:08,486 INFO [main.py:798]
{rank 0/128} MD step = 323200 step time: 00:00:00.319745 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:31:22,374 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 59.385 -30876 6508.6 -37385 -37385 0.00019049 -9.5243e-05 0.00041907 5.2524e+05 2024-05-09 14:31:57,148 INFO [main.py:798]
{rank 0/128} MD step = 323300 step time: 00:00:00.308773 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:32:10,777 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 60.517 -31125 6632.8 -37758 -37758 5.7146e-05 0.00030478 0.00022858 5.2536e+05 2024-05-09 14:32:43,221 INFO [main.py:798]
{rank 0/128} MD step = 323400 step time: 00:00:00.313032 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:32:57,170 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 59.498 -30852 6521.1 -37373 -37373 3.3335e-05 0.00013334 0.00051431 5.256e+05 2024-05-09 14:33:33,730 INFO [main.py:798]
{rank 0/128} MD step = 323500 step time: 00:00:00.343435 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:33:49,927 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 59.107 -31110 6478.2 -37588 -37588 3.8097e-05 0.00014287 0.00040955 5.2574e+05 2024-05-09 14:34:25,076 INFO [main.py:798]
{rank 0/128} MD step = 323600 step time: 00:00:00.298758 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:34:44,535 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 59.894 -30973 6564.4 -37537 -37537 0.00012382 0.00015239 0.00040955 5.2592e+05 2024-05-09 14:35:17,713 INFO [main.py:798]
{rank 0/128} MD step = 323700 step time: 00:00:00.288012 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:35:34,346 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 60.514 -30893 6632.4 -37526 -37526 0.00021906 0.00022858 0.00026668 5.2607e+05 2024-05-09 14:36:13,350 INFO [main.py:798]
{rank 0/128} MD step = 323800 step time: 00:00:00.276561 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:36:30,570 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 59.957 -30826 6571.4 -37397 -37397 0.00022858 3.8097e-05 0.00044764 5.2627e+05 2024-05-09 14:37:06,849 INFO [main.py:798]
{rank 0/128} MD step = 323900 step time: 00:00:00.360057 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:37:26,496 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 59.636 -30927 6536.1 -37464 -37464 0.00011429 0.00013334 0.00044288 5.2646e+05 2024-05-09 14:37:57,868 INFO [main.py:798]
{rank 0/128} MD step = 324000 step time: 00:00:00.312743 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:38:15,167 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 60.932 -30771 6678.2 -37449 -37449 0.00011429 0.00015239 0.00038097 5.2663e+05 2024-05-09 14:38:49,887 INFO [main.py:798]
{rank 0/128} MD step = 324100 step time: 00:00:00.318477 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:39:09,708 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 60.725 -30806 6655.6 -37462 -37462 0.00022858 0.00010477 0.00020954 5.2681e+05 2024-05-09 14:39:43,800 INFO [main.py:798]
{rank 0/128} MD step = 324200 step time: 00:00:00.353555 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:39:59,915 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 59.984 -30968 6574.3 -37542 -37542 0.00028573 0.00013334 0.00031907 5.2696e+05 2024-05-09 14:40:32,305 INFO [main.py:798]
{rank 0/128} MD step = 324300 step time: 00:00:00.325003 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:40:48,042 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 60.243 -30832 6602.7 -37434 -37434 0.00022858 -3.8097e-05 0.00045717 5.2715e+05 2024-05-09 14:41:26,971 INFO [main.py:798]
{rank 0/128} MD step = 324400 step time: 00:00:00.340348 Performance: 35.035 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:41:42,754 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 59.071 -31025 6474.3 -37499 -37499 0.00019049 0.00028573 0.00034288 5.273e+05 2024-05-09 14:42:14,380 INFO [main.py:798]
{rank 0/128} MD step = 324500 step time: 00:00:00.340233 Performance: 35.035 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:42:27,478 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 60.054 -30961 6582 -37543 -37543 0.00016191 0.00019049 0.00030478 5.2745e+05 2024-05-09 14:43:05,950 INFO [main.py:798]
{rank 0/128} MD step = 324600 step time: 00:00:00.374522 Performance: 35.034 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 14:43:18,807 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 60.496 -30798 6630.4 -37429 -37429 0.00013334 0.00026192 0.00040002 5.2764e+05 2024-05-09 14:43:48,977 INFO [main.py:798]
{rank 0/128} MD step = 324700 step time: 00:00:00.326462 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:44:03,705 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 60.465 -30900 6627 -37527 -37527 0.00019049 0.00021906 0.00030478 5.2775e+05 2024-05-09 14:44:39,069 INFO [main.py:798]
{rank 0/128} MD step = 324800 step time: 00:00:00.379591 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:44:53,388 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 60.689 -30798 6651.6 -37450 -37450 0.00017144 3.8097e-05 0.00047622 5.2793e+05 2024-05-09 14:45:23,993 INFO [main.py:798]
{rank 0/128} MD step = 324900 step time: 00:00:00.356280 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:45:33,043 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 60.109 -30866 6588 -37454 -37454 0.00030478 -0.00013334 0.00043812 5.281e+05 2024-05-09 14:46:07,709 INFO [main.py:798]
{rank 0/128} MD step = 325000 step time: 00:00:00.342363 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:46:23,022 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 60.213 -30961 6599.5 -37561 -37561 0.00053336 0.00021906 0.00028573 5.2825e+05 2024-05-09 14:46:59,502 INFO [main.py:798]
{rank 0/128} MD step = 325100 step time: 00:00:00.349256 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:47:09,792 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 59.666 -31034 6539.5 -37574 -37574 0.00017144 0.00011429 0.00043812 5.2842e+05 2024-05-09 14:47:43,248 INFO [main.py:798]
{rank 0/128} MD step = 325200 step time: 00:00:00.373780 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:47:57,344 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 59.966 -30815 6572.4 -37387 -37387 0.00026668 0.00026668 0.00050479 5.2863e+05 2024-05-09 14:48:29,883 INFO [main.py:798]
{rank 0/128} MD step = 325300 step time: 00:00:00.310848 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:48:49,365 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 60.662 -30875 6648.7 -37523 -37523 7.6195e-05 0.00023811 0.00036193 5.2877e+05 2024-05-09 14:49:20,109 INFO [main.py:798]
{rank 0/128} MD step = 325400 step time: 00:00:00.318205 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:49:34,574 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 60.143 -30925 6591.7 -37517 -37517 0.00040002 0.00022858 0.00040002 5.2898e+05 2024-05-09 14:50:05,188 INFO [main.py:798]
{rank 0/128} MD step = 325500 step time: 00:00:00.298195 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:50:22,520 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 59.768 -30859 6550.6 -37409 -37409 0.00015239 0.00020954 0.00030478 5.2918e+05 2024-05-09 14:50:54,201 INFO [main.py:798]
{rank 0/128} MD step = 325600 step time: 00:00:00.368410 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:51:07,905 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 60.147 -30863 6592.2 -37455 -37455 0.00047622 0.00018096 0.00034288 5.2937e+05 2024-05-09 14:51:40,689 INFO [main.py:798]
{rank 0/128} MD step = 325700 step time: 00:00:00.297438 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:51:52,741 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 59.17 -30972 6485.2 -37457 -37457 0.00010477 0.00030478 0.0003524 5.2953e+05 2024-05-09 14:52:22,229 INFO [main.py:798]
{rank 0/128} MD step = 325800 step time: 00:00:00.268382 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:52:36,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 59.449 -30815 6515.7 -37331 -37331 0.00021906 0.00010477 0.00030478 5.2974e+05 2024-05-09 14:53:08,938 INFO [main.py:798]
{rank 0/128} MD step = 325900 step time: 00:00:00.293786 Performance: 35.043 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:53:22,892 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 60.112 -30789 6588.3 -37378 -37378 0.00024763 0.00026668 0.00026668 5.2992e+05 2024-05-09 14:53:59,716 INFO [main.py:798]
{rank 0/128} MD step = 326000 step time: 00:00:00.326049 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:54:14,852 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 59.331 -30979 6502.8 -37482 -37482 0.00021906 0.00020477 0.00045717 5.3009e+05 2024-05-09 14:54:47,333 INFO [main.py:798]
{rank 0/128} MD step = 326100 step time: 00:00:00.330863 Performance: 35.043 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:55:03,770 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 59.906 -31006 6565.8 -37572 -37572 0.00020954 0.00022858 0.00043812 5.3025e+05 2024-05-09 14:55:31,896 INFO [main.py:798]
{rank 0/128} MD step = 326200 step time: 00:00:00.290392 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:55:47,806 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 60.244 -30908 6602.8 -37511 -37511 0.00019525 0.00026668 0.00043812 5.3044e+05 2024-05-09 14:56:19,659 INFO [main.py:798]
{rank 0/128} MD step = 326300 step time: 00:00:00.336571 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:56:31,314 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 59.964 -30904 6572.2 -37476 -37476 0.00024287 0.00012382 0.00034288 5.306e+05 2024-05-09 14:57:05,604 INFO [main.py:798]
{rank 0/128} MD step = 326400 step time: 00:00:00.385683 Performance: 35.045 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:57:20,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 59.71 -30986 6544.3 -37531 -37531 0.00019049 0.00025716 0.00032383 5.3078e+05 2024-05-09 14:57:50,394 INFO [main.py:798]
{rank 0/128} MD step = 326500 step time: 00:00:00.356848 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:58:04,183 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 59.493 -30978 6520.5 -37499 -37499 7.6195e-05 0.00019049 0.00045717 5.3094e+05 2024-05-09 14:58:35,706 INFO [main.py:798]
{rank 0/128} MD step = 326600 step time: 00:00:00.268390 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:58:50,680 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 59.079 -31243 6475.2 -37718 -37718 0.00022858 0.00017144 0.00038097 5.3106e+05 2024-05-09 14:59:24,859 INFO [main.py:798]
{rank 0/128} MD step = 326700 step time: 00:00:00.303008 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 14:59:47,593 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 59.346 -31110 6504.4 -37614 -37614 0.00028573 0.00016191 0.00028573 5.3123e+05 2024-05-09 15:00:28,479 INFO [main.py:798]
{rank 0/128} MD step = 326800 step time: 00:00:00.332491 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:00:45,206 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 60.42 -30881 6622.1 -37503 -37503 0.00030478 0.00014287 0.00045717 5.3143e+05 2024-05-09 15:01:14,940 INFO [main.py:798]
{rank 0/128} MD step = 326900 step time: 00:00:00.269901 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:01:33,102 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 59.695 -31004 6542.7 -37546 -37546 0.0002524 0.00024763 0.00043812 5.3159e+05 2024-05-09 15:02:04,825 INFO [main.py:798]
{rank 0/128} MD step = 327000 step time: 00:00:00.308315 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:02:17,841 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 60.638 -30897 6646 -37543 -37543 0.00015239 0.00024763 0.00029525 5.317e+05 2024-05-09 15:02:54,050 INFO [main.py:798]
{rank 0/128} MD step = 327100 step time: 00:00:00.311958 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:03:06,658 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 60.05 -30946 6581.6 -37527 -37527 0.00015239 0 0.00032859 5.319e+05 2024-05-09 15:03:40,887 INFO [main.py:798]
{rank 0/128} MD step = 327200 step time: 00:00:00.322785 Performance: 35.045 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:03:51,810 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 61.545 -30646 6745.4 -37391 -37391 0.00015239 0.00010477 0.00037145 5.3212e+05 2024-05-09 15:04:23,590 INFO [main.py:798]
{rank 0/128} MD step = 327300 step time: 00:00:00.287887 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:04:41,694 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 59.72 -30928 6545.4 -37474 -37474 0.00024763 0.00024763 0.00048574 5.3227e+05 2024-05-09 15:05:15,023 INFO [main.py:798]
{rank 0/128} MD step = 327400 step time: 00:00:00.296057 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:05:26,088 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 59.952 -30726 6570.8 -37297 -37297 0.00022858 0.00012382 0.00032383 5.3246e+05 2024-05-09 15:06:02,351 INFO [main.py:798]
{rank 0/128} MD step = 327500 step time: 00:00:00.311358 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:06:14,460 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 60.447 -30975 6625 -37600 -37600 0.00029525 0.00020001 0.00038097 5.3259e+05 2024-05-09 15:06:45,903 INFO [main.py:798]
{rank 0/128} MD step = 327600 step time: 00:00:00.294977 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:06:56,720 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 59.78 -30907 6552 -37459 -37459 0.00020954 0 0.00036193 5.328e+05 2024-05-09 15:07:31,020 INFO [main.py:798]
{rank 0/128} MD step = 327700 step time: 00:00:00.327004 Performance: 35.048 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:07:43,904 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 60.816 -30852 6665.6 -37517 -37517 0.00013334 1.9049e-05 0.00036193 5.3297e+05 2024-05-09 15:08:15,955 INFO [main.py:798]
{rank 0/128} MD step = 327800 step time: 00:00:00.369171 Performance: 35.049 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:08:31,176 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 59.831 -30783 6557.6 -37341 -37341 0 0.00022858 0.00020001 5.3315e+05 2024-05-09 15:09:02,366 INFO [main.py:798]
{rank 0/128} MD step = 327900 step time: 00:00:00.339122 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:09:11,621 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 59.615 -31008 6533.9 -37542 -37542 0.00017144 0.00019049 0.00038097 5.3328e+05 2024-05-09 15:09:47,246 INFO [main.py:798]
{rank 0/128} MD step = 328000 step time: 00:00:00.307096 Performance: 35.051 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:09:59,873 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 60.709 -30618 6653.8 -37271 -37271 0.00028573 0.00019049 0.00036193 5.3352e+05 2024-05-09 15:10:31,049 INFO [main.py:798]
{rank 0/128} MD step = 328100 step time: 00:00:00.314252 Performance: 35.052 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 15:10:42,664 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 60.336 -30707 6612.9 -37320 -37320 0.00022858 0.00011429 0.0003524 5.3365e+05 2024-05-09 15:11:15,793 INFO [main.py:798]
{rank 0/128} MD step = 328200 step time: 00:00:00.367592 Performance: 35.053 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:11:29,719 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 59.205 -30871 6489 -37360 -37360 7.6195e-05 1.9049e-05 0.00019049 5.3382e+05 2024-05-09 15:12:02,758 INFO [main.py:798]
{rank 0/128} MD step = 328300 step time: 00:00:00.344113 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:12:14,741 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 59.548 -30916 6526.5 -37442 -37442 0.00015239 0 0.00025716 5.3396e+05 2024-05-09 15:12:45,018 INFO [main.py:798]
{rank 0/128} MD step = 328400 step time: 00:00:00.316637 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:12:57,885 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 59.657 -30920 6538.5 -37458 -37458 0.00012382 0.00011429 0.00022858 5.341e+05 2024-05-09 15:13:29,382 INFO [main.py:798]
{rank 0/128} MD step = 328500 step time: 00:00:00.291542 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:13:41,696 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 59.971 -30825 6572.8 -37398 -37398 7.6195e-05 0.00015239 0.00034288 5.3429e+05 2024-05-09 15:14:13,651 INFO [main.py:798]
{rank 0/128} MD step = 328600 step time: 00:00:00.315920 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:14:27,683 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 60.599 -30809 6641.7 -37451 -37451 -3.8097e-05 -2.8573e-05 0.00028573 5.3441e+05 2024-05-09 15:15:02,045 INFO [main.py:798]
{rank 0/128} MD step = 328700 step time: 00:00:00.332031 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:15:16,339 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 60.299 -30849 6608.8 -37458 -37458 0.00024763 0.00026668 0.00028573 5.3458e+05 2024-05-09 15:15:52,677 INFO [main.py:798]
{rank 0/128} MD step = 328800 step time: 00:00:00.304922 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:16:03,592 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 59.785 -30797 6552.5 -37350 -37350 3.8097e-05 0.00026668 0.00048574 5.3479e+05 2024-05-09 15:16:38,340 INFO [main.py:798]
{rank 0/128} MD step = 328900 step time: 00:00:00.318145 Performance: 35.058 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:16:59,493 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 60.665 -30647 6649 -37296 -37296 0.00020954 0.00020477 0.00040002 5.3499e+05 2024-05-09 15:17:33,867 INFO [main.py:798]
{rank 0/128} MD step = 329000 step time: 00:00:00.317108 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:17:48,873 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 60.109 -30841 6588 -37429 -37429 7.6195e-05 0.00024763 0.00043812 5.3513e+05 2024-05-09 15:18:21,272 INFO [main.py:798]
{rank 0/128} MD step = 329100 step time: 00:00:00.361346 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:18:38,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 59.831 -30771 6557.6 -37329 -37329 0.00024763 -0.00010953 0.00024763 5.3531e+05 2024-05-09 15:19:11,457 INFO [main.py:798]
{rank 0/128} MD step = 329200 step time: 00:00:00.333704 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:19:24,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 59.926 -30867 6567.9 -37435 -37435 0.00029525 0.00022858 0.0004286 5.3549e+05 2024-05-09 15:19:56,203 INFO [main.py:798]
{rank 0/128} MD step = 329300 step time: 00:00:00.307907 Performance: 35.058 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:20:10,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329300 65860 59.552 -30826 6527 -37353 -37353 0.00026668 7.6195e-05 0.00037145 5.3568e+05 2024-05-09 15:20:41,215 INFO [main.py:798]
{rank 0/128} MD step = 329400 step time: 00:00:00.292186 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:20:54,569 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 59.908 -30741 6566 -37307 -37307 0.00024763 0.00016191 0.00030002 5.3582e+05 2024-05-09 15:21:28,462 INFO [main.py:798]
{rank 0/128} MD step = 329500 step time: 00:00:00.295989 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:21:43,897 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 60.49 -30885 6629.8 -37515 -37515 0.00036193 0.0003524 0.00020954 5.3598e+05 2024-05-09 15:22:15,577 INFO [main.py:798]
{rank 0/128} MD step = 329600 step time: 00:00:00.341769 Performance: 35.060 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:22:30,901 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 60.335 -30780 6612.8 -37392 -37392 0.00030478 0.00017144 0.0003143 5.3613e+05 2024-05-09 15:23:02,116 INFO [main.py:798]
{rank 0/128} MD step = 329700 step time: 00:00:00.318560 Performance: 35.060 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:23:16,211 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 60.359 -30811 6615.4 -37426 -37426 0.00031907 0.00015239 0.00038097 5.363e+05 2024-05-09 15:23:49,721 INFO [main.py:798]
{rank 0/128} MD step = 329800 step time: 00:00:00.323522 Performance: 35.061 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:24:03,142 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 59.554 -30949 6527.1 -37476 -37476 0.00011429 0.00019049 0.00030002 5.3645e+05 2024-05-09 15:24:33,435 INFO [main.py:798]
{rank 0/128} MD step = 329900 step time: 00:00:00.348520 Performance: 35.062 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 15:24:46,650 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 60.494 -30824 6630.2 -37454 -37454 0.00015239 0.00011429 0.00038097 5.3667e+05 2024-05-09 15:25:17,375 INFO [main.py:798]
{rank 0/128} MD step = 330000 step time: 00:00:00.268736 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:25:33,473 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 59.458 -30813 6516.7 -37329 -37329 0.00026668 0 0.00038097 5.3685e+05 2024-05-09 15:26:03,788 INFO [main.py:798]
{rank 0/128} MD step = 330100 step time: 00:00:00.301881 Performance: 35.064 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:26:20,396 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 59.993 -30741 6575.4 -37317 -37317 0.00022858 0.00028573 0.00049527 5.3703e+05 2024-05-09 15:26:54,200 INFO [main.py:798]
{rank 0/128} MD step = 330200 step time: 00:00:00.285054 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:27:09,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330200 66040 59.884 -30923 6563.4 -37486 -37486 0.00030478 0.00019049 0.00040002 5.3718e+05 2024-05-09 15:27:41,378 INFO [main.py:798]
{rank 0/128} MD step = 330300 step time: 00:00:00.269578 Performance: 35.064 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:27:59,067 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 59.941 -30901 6569.7 -37471 -37471 7.6195e-05 5.2384e-05 0.00043336 5.3735e+05 2024-05-09 15:28:34,108 INFO [main.py:798]
{rank 0/128} MD step = 330400 step time: 00:00:00.278987 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:28:46,360 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 59.598 -30982 6532.1 -37514 -37514 -4.286e-05 0.00022858 0.0003143 5.3751e+05 2024-05-09 15:29:26,236 INFO [main.py:798]
{rank 0/128} MD step = 330500 step time: 00:00:00.310733 Performance: 35.062 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:29:42,006 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 59.733 -30947 6546.9 -37494 -37494 0.00026668 3.8097e-05 0.00028573 5.3771e+05 2024-05-09 15:30:15,314 INFO [main.py:798]
{rank 0/128} MD step = 330600 step time: 00:00:00.304182 Performance: 35.062 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:30:28,802 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 60.839 -30770 6668 -37438 -37438 9.5243e-06 0.00015239 0.00034288 5.3788e+05 2024-05-09 15:31:01,471 INFO [main.py:798]
{rank 0/128} MD step = 330700 step time: 00:00:00.330092 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:31:15,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330700 66140 59.772 -31021 6551.1 -37572 -37572 0.00020954 0.00020954 0.00022858 5.3804e+05 2024-05-09 15:31:48,865 INFO [main.py:798]
{rank 0/128} MD step = 330800 step time: 00:00:00.310284 Performance: 35.064 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:32:02,830 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 60.787 -30801 6662.3 -37464 -37464 -1.9049e-05 0.00020954 0.00038097 5.3824e+05 2024-05-09 15:32:35,719 INFO [main.py:798]
{rank 0/128} MD step = 330900 step time: 00:00:00.370668 Performance: 35.064 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:32:47,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330900 66180 60.146 -30806 6592.1 -37398 -37398 0.00015239 0.00023811 0.00057146 5.3844e+05 2024-05-09 15:33:19,737 INFO [main.py:798]
{rank 0/128} MD step = 331000 step time: 00:00:00.358394 Performance: 35.065 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:33:35,318 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 60.361 -30765 6615.6 -37381 -37381 0.00027621 -2.8573e-05 0.00047622 5.3863e+05 2024-05-09 15:34:06,866 INFO [main.py:798]
{rank 0/128} MD step = 331100 step time: 00:00:00.394621 Performance: 35.066 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:34:18,418 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 59.937 -30835 6569.2 -37404 -37404 5.7146e-05 -6.667e-05 0.00037145 5.3876e+05 2024-05-09 15:34:48,358 INFO [main.py:798]
{rank 0/128} MD step = 331200 step time: 00:00:00.337451 Performance: 35.067 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:35:03,004 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 60.684 -30692 6651.1 -37343 -37343 0.00022858 7.6195e-05 0.00042383 5.3895e+05 2024-05-09 15:35:35,526 INFO [main.py:798]
{rank 0/128} MD step = 331300 step time: 00:00:00.323498 Performance: 35.068 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:35:49,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331300 66260 59.814 -30981 6555.6 -37536 -37536 9.5243e-06 0.00011429 0.00032383 5.391e+05 2024-05-09 15:36:21,176 INFO [main.py:798]
{rank 0/128} MD step = 331400 step time: 00:00:00.311257 Performance: 35.069 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:36:41,285 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 59.525 -31049 6524 -37573 -37573 0.00016191 0.00026668 0.00032383 5.3929e+05 2024-05-09 15:37:11,321 INFO [main.py:798]
{rank 0/128} MD step = 331500 step time: 00:00:00.334758 Performance: 35.068 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:37:23,728 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 60.254 -31031 6603.9 -37635 -37635 0.00017144 0.00032383 0.00024763 5.3944e+05 2024-05-09 15:37:56,108 INFO [main.py:798]
{rank 0/128} MD step = 331600 step time: 00:00:00.310861 Performance: 35.069 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:38:08,375 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 59.854 -30975 6560.1 -37535 -37535 0.00030478 0.00016191 0.0003905 5.3964e+05 2024-05-09 15:38:38,925 INFO [main.py:798]
{rank 0/128} MD step = 331700 step time: 00:00:00.318045 Performance: 35.071 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:38:57,733 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 59.332 -30907 6502.8 -37410 -37410 0.00024763 0.00016191 0.00041907 5.3982e+05 2024-05-09 15:39:29,762 INFO [main.py:798]
{rank 0/128} MD step = 331800 step time: 00:00:00.319399 Performance: 35.070 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:39:46,142 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 58.828 -31079 6447.7 -37527 -37527 0.00013334 0.00024763 0.00028573 5.3998e+05 2024-05-09 15:40:22,861 INFO [main.py:798]
{rank 0/128} MD step = 331900 step time: 00:00:00.349192 Performance: 35.070 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 15:40:34,757 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 59.66 -31069 6538.8 -37608 -37608 7.6195e-05 6.667e-05 0.00043812 5.4015e+05 2024-05-09 15:41:04,400 INFO [main.py:798]
{rank 0/128} MD step = 332000 step time: 00:00:00.339877 Performance: 35.071 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:41:16,402 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 60.795 -30775 6663.2 -37438 -37438 0.00011429 0.00022858 0.0003524 5.4037e+05 2024-05-09 15:41:47,519 INFO [main.py:798]
{rank 0/128} MD step = 332100 step time: 00:00:00.285063 Performance: 35.073 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:42:02,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332100 66420 58.648 -31108 6427.9 -37536 -37536 0.00030478 0.00015239 0.00022858 5.4052e+05 2024-05-09 15:42:32,838 INFO [main.py:798]
{rank 0/128} MD step = 332200 step time: 00:00:00.294530 Performance: 35.073 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:42:43,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332200 66440 60.547 -30926 6636 -37562 -37562 0.00024763 0.00022858 0.00027621 5.4069e+05 2024-05-09 15:43:17,619 INFO [main.py:798]
{rank 0/128} MD step = 332300 step time: 00:00:00.261940 Performance: 35.074 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:43:31,872 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 59.859 -30898 6560.6 -37458 -37458 0.00026668 0.00020001 0.00041907 5.4088e+05 2024-05-09 15:44:04,408 INFO [main.py:798]
{rank 0/128} MD step = 332400 step time: 00:00:00.290548 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:44:17,746 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 58.928 -30956 6458.6 -37414 -37414 0.00025716 -5.7146e-05 0.00049527 5.4108e+05 2024-05-09 15:44:50,481 INFO [main.py:798]
{rank 0/128} MD step = 332500 step time: 00:00:00.338712 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:45:03,788 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 59.308 -30978 6500.2 -37479 -37479 7.6195e-05 0.00013334 0.00037145 5.4122e+05 2024-05-09 15:45:38,680 INFO [main.py:798]
{rank 0/128} MD step = 332600 step time: 00:00:00.297454 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:45:54,089 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 60.613 -30868 6643.2 -37512 -37512 0.00024763 9.5243e-06 0.00038097 5.4138e+05 2024-05-09 15:46:27,833 INFO [main.py:798]
{rank 0/128} MD step = 332700 step time: 00:00:00.317494 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:46:40,396 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 60.664 -30894 6648.8 -37543 -37543 8.5719e-05 2.8573e-05 0.00047622 5.4153e+05 2024-05-09 15:47:13,348 INFO [main.py:798]
{rank 0/128} MD step = 332800 step time: 00:00:00.405553 Performance: 35.077 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:47:25,427 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 59.284 -30916 6497.6 -37413 -37413 0.00024763 0.00024763 0.00041907 5.4172e+05 2024-05-09 15:48:03,787 INFO [main.py:798]
{rank 0/128} MD step = 332900 step time: 00:00:00.338316 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:48:15,535 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 60.367 -30833 6616.3 -37449 -37449 0.00038097 0.00020954 0.00043812 5.4184e+05 2024-05-09 15:48:46,537 INFO [main.py:798]
{rank 0/128} MD step = 333000 step time: 00:00:00.365574 Performance: 35.078 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:49:00,072 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 60.331 -30742 6612.3 -37354 -37354 0.00013334 7.6195e-05 0.00043812 5.4203e+05 2024-05-09 15:49:31,290 INFO [main.py:798]
{rank 0/128} MD step = 333100 step time: 00:00:00.325235 Performance: 35.079 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:49:48,689 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 59.324 -30899 6502 -37401 -37401 0.00020954 0.00022858 0.00037145 5.4218e+05 2024-05-09 15:50:24,194 INFO [main.py:798]
{rank 0/128} MD step = 333200 step time: 00:00:00.341249 Performance: 35.078 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:50:39,068 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 59.488 -30959 6520 -37479 -37479 9.5243e-05 0.00013334 0.0003524 5.4232e+05 2024-05-09 15:51:10,634 INFO [main.py:798]
{rank 0/128} MD step = 333300 step time: 00:00:00.342400 Performance: 35.079 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:51:22,707 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 60.101 -30844 6587.2 -37431 -37431 0.00022858 -3.8097e-05 0.00024763 5.4255e+05 2024-05-09 15:51:55,979 INFO [main.py:798]
{rank 0/128} MD step = 333400 step time: 00:00:00.321239 Performance: 35.079 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:52:09,955 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 59.882 -30910 6563.1 -37473 -37473 7.6195e-05 0.00019049 0.00030478 5.4267e+05 2024-05-09 15:52:47,284 INFO [main.py:798]
{rank 0/128} MD step = 333500 step time: 00:00:00.377542 Performance: 35.079 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:53:00,124 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 59.076 -31028 6474.8 -37503 -37503 -5.7146e-05 0.00019049 0.00053336 5.4286e+05 2024-05-09 15:53:31,745 INFO [main.py:798]
{rank 0/128} MD step = 333600 step time: 00:00:00.296913 Performance: 35.080 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:53:44,701 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 59.691 -30919 6542.2 -37461 -37461 0.00015239 0.00019049 0.00022858 5.4302e+05 2024-05-09 15:54:16,224 INFO [main.py:798]
{rank 0/128} MD step = 333700 step time: 00:00:00.320110 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:54:31,446 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 59.688 -30927 6541.9 -37469 -37469 0.00022858 0.00015239 0.00024763 5.4319e+05 2024-05-09 15:55:04,968 INFO [main.py:798]
{rank 0/128} MD step = 333800 step time: 00:00:00.303241 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:55:17,823 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 60.401 -30812 6620 -37432 -37432 0.00028573 0.00020954 0.00043812 5.4339e+05 2024-05-09 15:55:54,525 INFO [main.py:798]
{rank 0/128} MD step = 333900 step time: 00:00:00.329266 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:56:06,712 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 61.032 -30708 6689.2 -37397 -37397 4.7622e-05 0.00015239 0.00038097 5.4354e+05 2024-05-09 15:56:39,469 INFO [main.py:798]
{rank 0/128} MD step = 334000 step time: 00:00:00.321277 Performance: 35.082 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:56:53,267 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 60.991 -30761 6684.7 -37446 -37446 0.00024763 0.00023335 0.00034288 5.437e+05 2024-05-09 15:57:26,608 INFO [main.py:798]
{rank 0/128} MD step = 334100 step time: 00:00:00.301934 Performance: 35.082 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:57:44,058 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 59.738 -30742 6547.3 -37290 -37290 0.00015239 0.00026668 0.00040002 5.4387e+05 2024-05-09 15:58:21,570 INFO [main.py:798]
{rank 0/128} MD step = 334200 step time: 00:00:00.313996 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:58:37,558 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 59.739 -30714 6547.4 -37262 -37262 2.8573e-05 0.00011429 0.00030478 5.4405e+05 2024-05-09 15:59:08,602 INFO [main.py:798]
{rank 0/128} MD step = 334300 step time: 00:00:00.341857 Performance: 35.082 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 15:59:23,382 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 60.176 -30766 6595.4 -37362 -37362 0.00017144 6.667e-05 0.00041907 5.4422e+05 2024-05-09 15:59:57,882 INFO [main.py:798]
{rank 0/128} MD step = 334400 step time: 00:00:00.371997 Performance: 35.082 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:00:11,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334400 66880 60.12 -30727 6589.3 -37316 -37316 -7.6195e-05 0.00020954 0.00047622 5.4439e+05 2024-05-09 16:00:44,928 INFO [main.py:798]
{rank 0/128} MD step = 334500 step time: 00:00:00.355712 Performance: 35.082 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:00:57,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 59.304 -30843 6499.8 -37342 -37342 0.00015239 0.00030478 0.00033335 5.4457e+05 2024-05-09 16:01:28,698 INFO [main.py:798]
{rank 0/128} MD step = 334600 step time: 00:00:00.283991 Performance: 35.083 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:01:46,698 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 59.46 -30921 6516.8 -37437 -37437 0.00022858 -0.00010477 0.00053336 5.4473e+05 2024-05-09 16:02:18,787 INFO [main.py:798]
{rank 0/128} MD step = 334700 step time: 00:00:00.284625 Performance: 35.083 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:02:34,594 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 59.895 -30947 6564.5 -37512 -37512 0.00015239 0.00019049 0.00043812 5.4489e+05 2024-05-09 16:03:07,485 INFO [main.py:798]
{rank 0/128} MD step = 334800 step time: 00:00:00.290124 Performance: 35.083 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:03:21,183 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 60.19 -30869 6596.9 -37466 -37466 7.6195e-05 -2.8573e-05 0.00022858 5.4509e+05 2024-05-09 16:03:56,384 INFO [main.py:798]
{rank 0/128} MD step = 334900 step time: 00:00:00.284286 Performance: 35.083 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:04:08,701 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 59.404 -30852 6510.8 -37362 -37362 0.00030478 7.6195e-05 0.00055241 5.4527e+05 2024-05-09 16:04:42,012 INFO [main.py:798]
{rank 0/128} MD step = 335000 step time: 00:00:00.275330 Performance: 35.084 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:04:54,883 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 61.294 -30637 6717.9 -37355 -37355 8.5719e-05 0.00017144 0.00043812 5.4543e+05 2024-05-09 16:05:26,182 INFO [main.py:798]
{rank 0/128} MD step = 335100 step time: 00:00:00.326287 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:05:43,868 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 60.485 -30704 6629.2 -37333 -37333 0 0.00028573 0.00040955 5.4562e+05 2024-05-09 16:06:15,206 INFO [main.py:798]
{rank 0/128} MD step = 335200 step time: 00:00:00.311585 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:06:31,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 60.297 -30815 6608.7 -37424 -37424 0.00024763 0.00023811 0.00047622 5.4575e+05 2024-05-09 16:07:01,533 INFO [main.py:798]
{rank 0/128} MD step = 335300 step time: 00:00:00.284516 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:07:16,431 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 58.929 -30908 6458.7 -37366 -37366 0.00024763 0.00011429 0.00030478 5.4594e+05 2024-05-09 16:07:48,606 INFO [main.py:798]
{rank 0/128} MD step = 335400 step time: 00:00:00.281028 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:08:03,607 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 60.217 -30768 6599.9 -37368 -37368 0.00027621 0.00023811 0.00043812 5.461e+05 2024-05-09 16:08:37,842 INFO [main.py:798]
{rank 0/128} MD step = 335500 step time: 00:00:00.285219 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:08:55,449 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 60.057 -30822 6582.4 -37405 -37405 0.00019049 0.00025716 0.00030478 5.4627e+05 2024-05-09 16:09:27,660 INFO [main.py:798]
{rank 0/128} MD step = 335600 step time: 00:00:00.304511 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:09:40,818 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 59.776 -30883 6551.5 -37434 -37434 0.00023811 0.00020954 0.0003524 5.4642e+05 2024-05-09 16:10:18,282 INFO [main.py:798]
{rank 0/128} MD step = 335700 step time: 00:00:00.279275 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:10:32,592 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 60.061 -30813 6582.8 -37396 -37396 0.00013334 0.00019049 0.00041907 5.4659e+05 2024-05-09 16:11:04,574 INFO [main.py:798]
{rank 0/128} MD step = 335800 step time: 00:00:00.308462 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:11:19,893 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 60.39 -30858 6618.9 -37477 -37477 0.00024763 0.00020001 0.00046669 5.4678e+05 2024-05-09 16:11:53,006 INFO [main.py:798]
{rank 0/128} MD step = 335900 step time: 00:00:00.281083 Performance: 35.087 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:12:19,095 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 59.566 -30866 6528.5 -37395 -37395 0.00020954 0.00020477 0.00045717 5.4696e+05 2024-05-09 16:12:51,147 INFO [main.py:798]
{rank 0/128} MD step = 336000 step time: 00:00:00.331234 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:13:03,437 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 60.615 -30724 6643.5 -37367 -37367 0.00030478 0.00023811 0.00022858 5.4714e+05 2024-05-09 16:13:34,733 INFO [main.py:798]
{rank 0/128} MD step = 336100 step time: 00:00:00.262479 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:13:47,822 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 60.276 -30711 6606.4 -37318 -37318 0.00029525 -4.7622e-05 0.0003143 5.4731e+05 2024-05-09 16:14:21,773 INFO [main.py:798]
{rank 0/128} MD step = 336200 step time: 00:00:00.265359 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:14:34,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336200 67240 59.857 -30811 6560.4 -37371 -37371 0.00017144 -0.00026668 0.00028573 5.4746e+05 2024-05-09 16:15:13,235 INFO [main.py:798]
{rank 0/128} MD step = 336300 step time: 00:00:00.294552 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:15:26,291 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 59.975 -30817 6573.3 -37390 -37390 0.00022858 0.00015239 0.00024763 5.4762e+05 2024-05-09 16:15:55,981 INFO [main.py:798]
{rank 0/128} MD step = 336400 step time: 00:00:00.312266 Performance: 35.087 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:16:18,966 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 60.534 -30946 6634.6 -37580 -37580 0.00025716 1.4287e-05 0.00028573 5.4777e+05 2024-05-09 16:16:49,339 INFO [main.py:798]
{rank 0/128} MD step = 336500 step time: 00:00:00.291936 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:17:06,894 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 59.181 -30906 6486.3 -37392 -37392 9.5243e-05 3.8097e-05 0.00043812 5.4799e+05 2024-05-09 16:17:36,581 INFO [main.py:798]
{rank 0/128} MD step = 336600 step time: 00:00:00.288392 Performance: 35.087 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 16:17:51,346 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 59.713 -30935 6544.6 -37480 -37480 0.00017144 0.00029525 0.00030478 5.4815e+05 2024-05-09 16:18:23,312 INFO [main.py:798]
{rank 0/128} MD step = 336700 step time: 00:00:00.294686 Performance: 35.087 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:18:35,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 59.587 -30813 6530.8 -37344 -37344 0.00012382 0.00021906 0.00036193 5.4833e+05 2024-05-09 16:19:08,311 INFO [main.py:798]
{rank 0/128} MD step = 336800 step time: 00:00:00.312008 Performance: 35.088 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:19:21,857 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 59.832 -30849 6557.7 -37406 -37406 3.8097e-05 -0.00011429 0.00018096 5.485e+05 2024-05-09 16:19:58,049 INFO [main.py:798]
{rank 0/128} MD step = 336900 step time: 00:00:00.294903 Performance: 35.088 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:20:19,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 60.677 -30801 6650.3 -37451 -37451 7.6195e-05 0.00026668 0.00028573 5.4865e+05 2024-05-09 16:20:51,991 INFO [main.py:798]
{rank 0/128} MD step = 337000 step time: 00:00:00.319457 Performance: 35.087 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:21:08,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 60.583 -30894 6640 -37534 -37534 0.00026668 1.9049e-05 0.00034288 5.4881e+05 2024-05-09 16:21:39,027 INFO [main.py:798]
{rank 0/128} MD step = 337100 step time: 00:00:00.320650 Performance: 35.088 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:21:53,607 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 60.149 -30841 6592.5 -37434 -37434 0.00023811 0.00026668 0.00047622 5.4897e+05 2024-05-09 16:22:25,254 INFO [main.py:798]
{rank 0/128} MD step = 337200 step time: 00:00:00.340247 Performance: 35.088 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:22:38,519 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 59.855 -31027 6560.1 -37587 -37587 0.00025716 0.00019049 0.00028573 5.4912e+05 2024-05-09 16:23:11,762 INFO [main.py:798]
{rank 0/128} MD step = 337300 step time: 00:00:00.292904 Performance: 35.089 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:23:27,491 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 59.15 -30857 6482.9 -37340 -37340 0.00025716 0.00029525 0.00015239 5.4932e+05 2024-05-09 16:23:59,181 INFO [main.py:798]
{rank 0/128} MD step = 337400 step time: 00:00:00.308808 Performance: 35.089 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:24:13,155 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 60.282 -30845 6606.9 -37452 -37452 0.00019049 0.00016191 0.00030478 5.4947e+05 2024-05-09 16:24:44,324 INFO [main.py:798]
{rank 0/128} MD step = 337500 step time: 00:00:00.310296 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:24:56,842 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 60.092 -30821 6586.1 -37407 -37407 0.00025716 -0.00011429 0.0004286 5.4965e+05 2024-05-09 16:25:34,519 INFO [main.py:798]
{rank 0/128} MD step = 337600 step time: 00:00:00.353724 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:25:48,229 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 61.168 -30707 6704.1 -37411 -37411 0.00011667 0.00010477 0.00030478 5.4981e+05 2024-05-09 16:26:21,443 INFO [main.py:798]
{rank 0/128} MD step = 337700 step time: 00:00:00.331159 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:26:35,252 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 59.074 -30963 6474.6 -37438 -37438 0.00028573 0.00019049 0.00030478 5.4998e+05 2024-05-09 16:27:08,053 INFO [main.py:798]
{rank 0/128} MD step = 337800 step time: 00:00:00.316213 Performance: 35.091 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:27:21,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337800 67560 60.165 -30837 6594.2 -37431 -37431 3.8097e-05 7.6195e-05 0.0003143 5.5018e+05 2024-05-09 16:27:52,654 INFO [main.py:798]
{rank 0/128} MD step = 337900 step time: 00:00:00.339789 Performance: 35.092 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:28:09,107 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 60.102 -30843 6587.2 -37431 -37431 2.8573e-05 2.8573e-05 0.00047622 5.5037e+05 2024-05-09 16:28:41,541 INFO [main.py:798]
{rank 0/128} MD step = 338000 step time: 00:00:00.306192 Performance: 35.092 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:28:58,869 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 60.662 -30698 6648.6 -37346 -37346 0.00022858 0.00029525 0.00044764 5.5057e+05 2024-05-09 16:29:31,177 INFO [main.py:798]
{rank 0/128} MD step = 338100 step time: 00:00:00.293833 Performance: 35.092 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:29:58,603 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 59.317 -30912 6501.2 -37413 -37413 0.00014287 0.00013334 0.00037145 5.5072e+05 2024-05-09 16:30:29,747 INFO [main.py:798]
{rank 0/128} MD step = 338200 step time: 00:00:00.341787 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:30:46,044 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 60.34 -30979 6613.4 -37592 -37592 0.00013334 2.8573e-05 0.00032383 5.5088e+05 2024-05-09 16:31:17,042 INFO [main.py:798]
{rank 0/128} MD step = 338300 step time: 00:00:00.347464 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:31:31,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 60.649 -30769 6647.2 -37416 -37416 0.0002524 0.00018572 0.00044764 5.5104e+05 2024-05-09 16:32:02,957 INFO [main.py:798]
{rank 0/128} MD step = 338400 step time: 00:00:00.333409 Performance: 35.091 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:32:18,375 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 60.358 -30809 6615.3 -37424 -37424 0.00021906 0.00022858 0.00019049 5.5121e+05 2024-05-09 16:32:50,110 INFO [main.py:798]
{rank 0/128} MD step = 338500 step time: 00:00:00.408773 Performance: 35.092 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:33:06,397 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 59.085 -31129 6475.8 -37605 -37605 0.00020954 0.00013334 0.00032383 5.5138e+05 2024-05-09 16:33:37,096 INFO [main.py:798]
{rank 0/128} MD step = 338600 step time: 00:00:00.294693 Performance: 35.092 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:33:55,942 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 59.291 -30930 6498.3 -37428 -37428 0.00022858 -1.9049e-05 0.00027621 5.5157e+05 2024-05-09 16:34:26,821 INFO [main.py:798]
{rank 0/128} MD step = 338700 step time: 00:00:00.380026 Performance: 35.092 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:34:43,508 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 60.265 -30843 6605.1 -37448 -37448 0.00019525 -3.8097e-05 0.00014287 5.5177e+05 2024-05-09 16:35:13,030 INFO [main.py:798]
{rank 0/128} MD step = 338800 step time: 00:00:00.340078 Performance: 35.093 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:35:27,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 59.806 -30979 6554.9 -37534 -37534 0.00011429 0.00010477 0.0004024 5.519e+05 2024-05-09 16:35:58,326 INFO [main.py:798]
{rank 0/128} MD step = 338900 step time: 00:00:00.369768 Performance: 35.093 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:36:11,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 59.823 -30936 6556.7 -37493 -37493 -6.667e-05 0.00019049 0.00036193 5.5208e+05 2024-05-09 16:36:43,060 INFO [main.py:798]
{rank 0/128} MD step = 339000 step time: 00:00:00.365674 Performance: 35.094 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:36:56,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 60.239 -30824 6602.2 -37426 -37426 0.00021906 6.667e-05 0.00038097 5.5227e+05 2024-05-09 16:37:28,640 INFO [main.py:798]
{rank 0/128} MD step = 339100 step time: 00:00:00.351026 Performance: 35.095 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:37:49,168 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 58.786 -30916 6443 -37359 -37359 0.00011429 0.00014287 0.00033335 5.5244e+05 2024-05-09 16:38:20,641 INFO [main.py:798]
{rank 0/128} MD step = 339200 step time: 00:00:00.368271 Performance: 35.095 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:38:39,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339200 67840 60.609 -30741 6642.8 -37384 -37384 0.00015239 3.8097e-05 0.00049527 5.5259e+05 2024-05-09 16:39:12,022 INFO [main.py:798]
{rank 0/128} MD step = 339300 step time: 00:00:00.380402 Performance: 35.094 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:39:25,881 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 59.552 -30837 6527 -37363 -37363 7.6195e-05 0.00026668 0.00041907 5.5279e+05 2024-05-09 16:39:56,299 INFO [main.py:798]
{rank 0/128} MD step = 339400 step time: 00:00:00.321369 Performance: 35.095 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:40:11,580 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 60.865 -30832 6670.9 -37502 -37502 0.00024763 0.00013334 0.00024763 5.5291e+05 2024-05-09 16:40:41,802 INFO [main.py:798]
{rank 0/128} MD step = 339500 step time: 00:00:00.307171 Performance: 35.096 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:40:58,842 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 60.299 -30867 6608.9 -37476 -37476 0.00020954 -0.00016191 0.00049527 5.531e+05 2024-05-09 16:41:29,108 INFO [main.py:798]
{rank 0/128} MD step = 339600 step time: 00:00:00.348739 Performance: 35.096 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:41:44,696 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 59.784 -31015 6552.4 -37568 -37568 -0.00015239 7.6195e-05 0.00038097 5.5323e+05 2024-05-09 16:42:12,867 INFO [main.py:798]
{rank 0/128} MD step = 339700 step time: 00:00:00.312451 Performance: 35.097 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:42:29,857 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 60.932 -30747 6678.2 -37425 -37425 0.00017144 0.00014763 0.00043812 5.5343e+05 2024-05-09 16:43:03,898 INFO [main.py:798]
{rank 0/128} MD step = 339800 step time: 00:00:00.345772 Performance: 35.097 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:43:16,272 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 59.592 -30964 6531.3 -37495 -37495 0.00020954 0.00016191 0.00048574 5.5361e+05 2024-05-09 16:43:49,270 INFO [main.py:798]
{rank 0/128} MD step = 339900 step time: 00:00:00.286232 Performance: 35.098 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:44:05,633 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 60.599 -30788 6641.7 -37430 -37430 5.7146e-05 -3.8097e-05 0.00028573 5.5381e+05 2024-05-09 16:44:37,577 INFO [main.py:798]
{rank 0/128} MD step = 340000 step time: 00:00:00.292767 Performance: 35.098 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:44:52,749 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 60.571 -30771 6638.7 -37410 -37410 0.00020954 0.00020001 0.00045717 5.54e+05 2024-05-09 16:45:23,810 INFO [main.py:798]
{rank 0/128} MD step = 340100 step time: 00:00:00.264630 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:45:36,595 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 60.149 -30938 6592.4 -37530 -37530 0.00026668 0.00019049 0.00040955 5.5414e+05 2024-05-09 16:46:08,424 INFO [main.py:798]
{rank 0/128} MD step = 340200 step time: 00:00:00.312818 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:46:22,407 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 60.796 -30827 6663.3 -37490 -37490 9.5243e-05 0.00024763 0.00043812 5.5431e+05 2024-05-09 16:46:56,493 INFO [main.py:798]
{rank 0/128} MD step = 340300 step time: 00:00:00.306159 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:47:25,018 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 59.368 -31087 6506.8 -37594 -37594 0.00030478 0.00015239 0.00036193 5.5448e+05 2024-05-09 16:47:57,418 INFO [main.py:798]
{rank 0/128} MD step = 340400 step time: 00:00:00.279996 Performance: 35.098 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:48:15,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340400 68080 60.07 -30945 6583.7 -37529 -37529 0.00013334 0.00023811 0.00030478 5.5466e+05 2024-05-09 16:48:49,549 INFO [main.py:798]
{rank 0/128} MD step = 340500 step time: 00:00:00.298421 Performance: 35.097 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:49:03,553 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 61.131 -30932 6700.1 -37632 -37632 0.00011429 -5.7146e-05 0.00032383 5.548e+05 2024-05-09 16:49:35,868 INFO [main.py:798]
{rank 0/128} MD step = 340600 step time: 00:00:00.268177 Performance: 35.098 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:49:48,405 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 59.726 -30904 6546.1 -37450 -37450 5.7146e-05 0.00011429 0.00045717 5.55e+05 2024-05-09 16:50:20,967 INFO [main.py:798]
{rank 0/128} MD step = 340700 step time: 00:00:00.272802 Performance: 35.098 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:50:34,491 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 60.205 -30824 6598.5 -37422 -37422 7.6195e-05 0.00011429 0.00044764 5.5516e+05 2024-05-09 16:51:07,957 INFO [main.py:798]
{rank 0/128} MD step = 340800 step time: 00:00:00.268762 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:51:23,676 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 60.3 -30808 6609 -37417 -37417 -0.00015239 0.00020001 0.00036193 5.5534e+05 2024-05-09 16:51:56,854 INFO [main.py:798]
{rank 0/128} MD step = 340900 step time: 00:00:00.342030 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:52:11,940 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 60.512 -30705 6632.2 -37338 -37338 0.00020954 0.00020954 0.00040955 5.555e+05 2024-05-09 16:52:44,162 INFO [main.py:798]
{rank 0/128} MD step = 341000 step time: 00:00:00.379103 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:53:01,445 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 60.416 -30820 6621.7 -37442 -37442 -3.8097e-05 6.667e-05 0.00028573 5.5566e+05 2024-05-09 16:53:35,948 INFO [main.py:798]
{rank 0/128} MD step = 341100 step time: 00:00:00.386090 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:53:49,611 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 58.5 -31004 6411.7 -37415 -37415 0.00020954 1.4287e-05 0.00045717 5.5586e+05 2024-05-09 16:54:21,974 INFO [main.py:798]
{rank 0/128} MD step = 341200 step time: 00:00:00.354848 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:54:35,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 59.558 -30882 6527.6 -37409 -37409 0.00013334 0.00013334 0.00034288 5.5605e+05 2024-05-09 16:55:05,420 INFO [main.py:798]
{rank 0/128} MD step = 341300 step time: 00:00:00.304632 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:55:23,198 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 59.192 -30883 6487.5 -37371 -37371 0.00030478 0.00014287 0.00038097 5.562e+05 2024-05-09 16:55:54,889 INFO [main.py:798]
{rank 0/128} MD step = 341400 step time: 00:00:00.331957 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:56:14,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341400 68280 59.57 -30992 6529 -37521 -37521 0.00015239 0.00013334 0.00045717 5.5635e+05 2024-05-09 16:56:45,517 INFO [main.py:798]
{rank 0/128} MD step = 341500 step time: 00:00:00.346060 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:57:01,244 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 60.329 -30910 6612.2 -37522 -37522 0.00028573 5.7146e-05 0.00036193 5.5655e+05 2024-05-09 16:57:36,812 INFO [main.py:798]
{rank 0/128} MD step = 341600 step time: 00:00:00.389033 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:57:54,175 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 59.991 -30847 6575.1 -37422 -37422 0.00032383 0.00012382 0.00045717 5.5674e+05 2024-05-09 16:58:25,475 INFO [main.py:798]
{rank 0/128} MD step = 341700 step time: 00:00:00.313842 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:58:42,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 59.301 -31013 6499.5 -37513 -37513 0.00023811 0.00019049 0.00027621 5.569e+05 2024-05-09 16:59:12,652 INFO [main.py:798]
{rank 0/128} MD step = 341800 step time: 00:00:00.349546 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 16:59:31,786 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 59.504 -30911 6521.8 -37432 -37432 0.00022858 0.00024763 0.00047622 5.5711e+05 2024-05-09 17:00:04,221 INFO [main.py:798]
{rank 0/128} MD step = 341900 step time: 00:00:00.322642 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:00:21,493 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 60.868 -30729 6671.2 -37400 -37400 0.00020954 3.3335e-05 0.00047622 5.5728e+05 2024-05-09 17:00:54,760 INFO [main.py:798]
{rank 0/128} MD step = 342000 step time: 00:00:00.329352 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:01:08,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 60.379 -30856 6617.6 -37473 -37473 0.00010477 0.00022858 0.00045717 5.5744e+05 2024-05-09 17:01:39,670 INFO [main.py:798]
{rank 0/128} MD step = 342100 step time: 00:00:00.314743 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:01:59,434 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 60.566 -30784 6638.1 -37423 -37423 6.667e-05 0.00036193 0.00045717 5.5763e+05 2024-05-09 17:02:29,441 INFO [main.py:798]
{rank 0/128} MD step = 342200 step time: 00:00:00.332959 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:02:44,285 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 59.897 -30816 6564.8 -37381 -37381 -0.00010477 1.9049e-05 0.00041907 5.5782e+05 2024-05-09 17:03:19,303 INFO [main.py:798]
{rank 0/128} MD step = 342300 step time: 00:00:00.339770 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:03:34,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 59.605 -30850 6532.7 -37383 -37383 5.7146e-05 5.2384e-05 0.00026668 5.5797e+05 2024-05-09 17:04:10,152 INFO [main.py:798]
{rank 0/128} MD step = 342400 step time: 00:00:00.305521 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:04:24,114 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 60.094 -30926 6586.3 -37512 -37512 0.00022858 0.00027621 0.00034288 5.5814e+05 2024-05-09 17:04:57,534 INFO [main.py:798]
{rank 0/128} MD step = 342500 step time: 00:00:00.358379 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:05:11,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 60.004 -30941 6576.5 -37517 -37517 0.00024763 7.6195e-05 0.00029525 5.5833e+05 2024-05-09 17:05:42,069 INFO [main.py:798]
{rank 0/128} MD step = 342600 step time: 00:00:00.326665 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:05:55,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 59.301 -31011 6499.4 -37510 -37510 0.00017144 0 0.00032383 5.5851e+05 2024-05-09 17:06:26,345 INFO [main.py:798]
{rank 0/128} MD step = 342700 step time: 00:00:00.324097 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:06:39,925 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 60.498 -30873 6630.7 -37504 -37504 0.00030478 0.00018096 0.00024763 5.587e+05 2024-05-09 17:07:11,328 INFO [main.py:798]
{rank 0/128} MD step = 342800 step time: 00:00:00.353618 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:07:31,902 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 59.522 -31005 6523.7 -37529 -37529 0.00020954 -0.00011429 0.00038097 5.5887e+05 2024-05-09 17:08:07,550 INFO [main.py:798]
{rank 0/128} MD step = 342900 step time: 00:00:00.265434 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:08:22,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342900 68580 60.26 -30837 6604.6 -37442 -37442 7.6195e-05 0.00014287 0.00040002 5.5903e+05 2024-05-09 17:08:55,104 INFO [main.py:798]
{rank 0/128} MD step = 343000 step time: 00:00:00.329588 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:09:08,768 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 60.085 -31095 6585.4 -37680 -37680 0.00028573 0.00024763 0.00032859 5.5916e+05 2024-05-09 17:09:42,114 INFO [main.py:798]
{rank 0/128} MD step = 343100 step time: 00:00:00.319701 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:09:55,447 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 59.322 -30937 6501.7 -37439 -37439 0.00020001 0.00011905 0.00028573 5.5937e+05 2024-05-09 17:10:29,215 INFO [main.py:798]
{rank 0/128} MD step = 343200 step time: 00:00:00.320417 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:10:41,684 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 60.211 -30874 6599.2 -37473 -37473 0.00020001 0.00016191 0.0003905 5.5956e+05 2024-05-09 17:11:16,053 INFO [main.py:798]
{rank 0/128} MD step = 343300 step time: 00:00:00.340929 Performance: 35.104 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:11:30,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 59.82 -30872 6556.3 -37428 -37428 0.00022858 0.00028573 0.00045717 5.5974e+05 2024-05-09 17:12:01,892 INFO [main.py:798]
{rank 0/128} MD step = 343400 step time: 00:00:00.318926 Performance: 35.104 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:12:15,965 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 59.449 -30928 6515.7 -37443 -37443 0.00020001 2.8573e-05 0.00043812 5.5991e+05 2024-05-09 17:12:47,176 INFO [main.py:798]
{rank 0/128} MD step = 343500 step time: 00:00:00.307621 Performance: 35.105 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:12:59,449 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 60.102 -30860 6587.2 -37447 -37447 0.00026668 0.00015239 0.00045717 5.6009e+05 2024-05-09 17:13:32,879 INFO [main.py:798]
{rank 0/128} MD step = 343600 step time: 00:00:00.344575 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:13:45,536 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 60.224 -30762 6600.6 -37363 -37363 0.00017144 0 0.00027621 5.6029e+05 2024-05-09 17:14:22,646 INFO [main.py:798]
{rank 0/128} MD step = 343700 step time: 00:00:00.344581 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:14:36,889 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 60.457 -30817 6626.2 -37443 -37443 0.00019049 0.00019049 0.00045717 5.6044e+05 2024-05-09 17:15:06,456 INFO [main.py:798]
{rank 0/128} MD step = 343800 step time: 00:00:00.356072 Performance: 35.107 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:15:20,472 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 60.268 -30781 6605.4 -37386 -37386 0.00010477 0.00030478 0.00034288 5.6062e+05 2024-05-09 17:16:11,676 INFO [main.py:798]
{rank 0/128} MD step = 343900 step time: 00:00:00.353407 Performance: 35.104 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 17:16:24,101 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 60.062 -30827 6582.8 -37410 -37410 9.5243e-05 -7.6195e-05 0.00041907 5.608e+05 2024-05-09 17:16:56,518 INFO [main.py:798]
{rank 0/128} MD step = 344000 step time: 00:00:00.373619 Performance: 35.104 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:17:10,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 58.773 -30950 6441.6 -37392 -37392 0.00010477 2.8573e-05 0.00032383 5.6099e+05 2024-05-09 17:17:41,597 INFO [main.py:798]
{rank 0/128} MD step = 344100 step time: 00:00:00.348479 Performance: 35.105 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:17:54,363 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 60.693 -30782 6652 -37434 -37434 0.00030478 0.00024763 0.00041907 5.6115e+05 2024-05-09 17:18:22,380 INFO [main.py:798]
{rank 0/128} MD step = 344200 step time: 00:00:00.316637 Performance: 35.107 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:18:35,188 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 59.882 -30916 6563.1 -37479 -37479 0.00015239 0.00026668 0.00019049 5.613e+05 2024-05-09 17:19:05,754 INFO [main.py:798]
{rank 0/128} MD step = 344300 step time: 00:00:00.303278 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:19:19,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 60.071 -30746 6583.9 -37330 -37330 0.00022858 7.6195e-05 0.00049527 5.6148e+05 2024-05-09 17:19:49,609 INFO [main.py:798]
{rank 0/128} MD step = 344400 step time: 00:00:00.275999 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:20:03,180 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 59.039 -30978 6470.7 -37448 -37448 0.00027144 -0.00017144 0.00020954 5.6163e+05 2024-05-09 17:20:36,007 INFO [main.py:798]
{rank 0/128} MD step = 344500 step time: 00:00:00.288070 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:20:51,299 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 59.92 -30869 6567.3 -37436 -37436 0.00017144 0.0001762 0.00022858 5.6179e+05 2024-05-09 17:21:25,892 INFO [main.py:798]
{rank 0/128} MD step = 344600 step time: 00:00:00.299703 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:21:40,258 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 59.859 -30906 6560.7 -37467 -37467 8.5719e-05 0.00012382 0.00021906 5.6195e+05 2024-05-09 17:22:13,749 INFO [main.py:798]
{rank 0/128} MD step = 344700 step time: 00:00:00.276751 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:22:27,839 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 60.067 -30909 6583.4 -37493 -37493 0.00026668 -4.7622e-05 0.00046669 5.6212e+05 2024-05-09 17:23:01,376 INFO [main.py:798]
{rank 0/128} MD step = 344800 step time: 00:00:00.327331 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:23:14,629 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 59.887 -30873 6563.7 -37437 -37437 0.00013334 0.00020954 0.00040478 5.6232e+05 2024-05-09 17:23:45,821 INFO [main.py:798]
{rank 0/128} MD step = 344900 step time: 00:00:00.316333 Performance: 35.111 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:24:00,111 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 59.275 -30892 6496.6 -37389 -37389 0.00022858 0.00022858 0.00046669 5.6249e+05 2024-05-09 17:24:34,541 INFO [main.py:798]
{rank 0/128} MD step = 345000 step time: 00:00:00.362238 Performance: 35.111 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:24:47,424 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 61.181 -30689 6705.5 -37395 -37395 0.00030478 -3.8097e-05 0.00024763 5.6267e+05 2024-05-09 17:25:17,849 INFO [main.py:798]
{rank 0/128} MD step = 345100 step time: 00:00:00.337921 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:25:34,881 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 59.784 -30982 6552.4 -37535 -37535 7.6195e-05 0.00015239 0.00030478 5.6279e+05 2024-05-09 17:26:07,706 INFO [main.py:798]
{rank 0/128} MD step = 345200 step time: 00:00:00.354242 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:26:21,650 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 60.261 -30740 6604.7 -37345 -37345 0.00022858 -0.00011429 0.00026668 5.6301e+05 2024-05-09 17:26:52,396 INFO [main.py:798]
{rank 0/128} MD step = 345300 step time: 00:00:00.314845 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:27:12,489 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 60.529 -30954 6634 -37588 -37588 7.6195e-05 0.00026668 0.00038097 5.6313e+05 2024-05-09 17:27:42,852 INFO [main.py:798]
{rank 0/128} MD step = 345400 step time: 00:00:00.329744 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:27:56,960 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 60.279 -30941 6606.7 -37547 -37547 0.00028573 -0.00012382 0.00037145 5.633e+05 2024-05-09 17:28:31,028 INFO [main.py:798]
{rank 0/128} MD step = 345500 step time: 00:00:00.332545 Performance: 35.113 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:28:50,812 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 60.2 -30770 6598 -37368 -37368 0.00022858 0.00019049 0.00029525 5.6351e+05 2024-05-09 17:29:25,056 INFO [main.py:798]
{rank 0/128} MD step = 345600 step time: 00:00:00.290479 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:29:42,882 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 60.056 -31037 6582.2 -37620 -37620 0.00024763 3.8097e-05 0.00046669 5.6366e+05 2024-05-09 17:30:13,835 INFO [main.py:798]
{rank 0/128} MD step = 345700 step time: 00:00:00.296633 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:30:30,770 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 59.066 -31030 6473.7 -37504 -37504 -7.6195e-05 -1.9049e-05 0.00034288 5.6386e+05 2024-05-09 17:31:02,624 INFO [main.py:798]
{rank 0/128} MD step = 345800 step time: 00:00:00.295714 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:31:26,098 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 59.328 -30871 6502.5 -37373 -37373 9.5243e-05 -7.6195e-05 0.00038097 5.6406e+05 2024-05-09 17:31:57,292 INFO [main.py:798]
{rank 0/128} MD step = 345900 step time: 00:00:00.347145 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:32:17,506 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 60.446 -30878 6625 -37503 -37503 5.7146e-05 -0.00013334 0.00033335 5.6423e+05 2024-05-09 17:32:49,914 INFO [main.py:798]
{rank 0/128} MD step = 346000 step time: 00:00:00.332495 Performance: 35.111 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:33:04,295 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 59.461 -31061 6517 -37578 -37578 9.5243e-05 -0.00015239 0.00041907 5.6437e+05 2024-05-09 17:33:36,996 INFO [main.py:798]
{rank 0/128} MD step = 346100 step time: 00:00:00.377383 Performance: 35.111 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:33:51,142 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 60.325 -30858 6611.7 -37470 -37470 0.00026668 0.00017144 0.00030478 5.6457e+05 2024-05-09 17:34:22,153 INFO [main.py:798]
{rank 0/128} MD step = 346200 step time: 00:00:00.336259 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:34:35,576 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 58.851 -31137 6450.1 -37587 -37587 0.00024763 0.00011429 0.00024763 5.6469e+05 2024-05-09 17:35:05,322 INFO [main.py:798]
{rank 0/128} MD step = 346300 step time: 00:00:00.383960 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 17:35:18,071 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 59.909 -30839 6566.1 -37405 -37405 0.00019525 0.00024763 0.00020954 5.6487e+05 2024-05-09 17:35:47,069 INFO [main.py:798]
{rank 0/128} MD step = 346400 step time: 00:00:00.276536 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:36:00,929 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 59.832 -30864 6557.7 -37422 -37422 0.00013334 0.00018096 0.00034288 5.6506e+05 2024-05-09 17:36:35,944 INFO [main.py:798]
{rank 0/128} MD step = 346500 step time: 00:00:00.266571 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:36:50,777 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 59.649 -30958 6537.6 -37495 -37495 0.00010477 0.00022858 0.00039526 5.6521e+05 2024-05-09 17:37:23,303 INFO [main.py:798]
{rank 0/128} MD step = 346600 step time: 00:00:00.303201 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:37:35,948 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 60.324 -30865 6611.6 -37477 -37477 0.00015239 3.8097e-05 0.00027144 5.6536e+05 2024-05-09 17:38:09,887 INFO [main.py:798]
{rank 0/128} MD step = 346700 step time: 00:00:00.347293 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:38:32,853 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 59.037 -30897 6470.5 -37368 -37368 0.00013334 1.9049e-05 0.00023811 5.6554e+05 2024-05-09 17:39:03,648 INFO [main.py:798]
{rank 0/128} MD step = 346800 step time: 00:00:00.326492 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:39:20,495 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 59.797 -30827 6553.8 -37380 -37380 0.00020954 0 0.00029525 5.6571e+05 2024-05-09 17:39:51,968 INFO [main.py:798]
{rank 0/128} MD step = 346900 step time: 00:00:00.338411 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:40:04,637 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 60.109 -30963 6588 -37551 -37551 0.00015715 9.5243e-06 0.0003143 5.6588e+05 2024-05-09 17:40:36,243 INFO [main.py:798]
{rank 0/128} MD step = 347000 step time: 00:00:00.345914 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:40:54,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 59.459 -30936 6516.8 -37453 -37453 0.00024763 -0.00010477 0.00043812 5.6607e+05 2024-05-09 17:41:30,335 INFO [main.py:798]
{rank 0/128} MD step = 347100 step time: 00:00:00.304592 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:41:45,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 60.768 -30826 6660.2 -37486 -37486 0.00027621 -0.00018096 0.00026668 5.6624e+05 2024-05-09 17:42:18,432 INFO [main.py:798]
{rank 0/128} MD step = 347200 step time: 00:00:00.351325 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:42:32,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347200 69440 59.497 -30996 6520.9 -37517 -37517 0.00026668 -0.00015239 0.00038097 5.6643e+05 2024-05-09 17:43:06,711 INFO [main.py:798]
{rank 0/128} MD step = 347300 step time: 00:00:00.373052 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:43:19,538 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 59.759 -30969 6549.6 -37518 -37518 0.00021906 8.3338e-05 0.00024763 5.6659e+05 2024-05-09 17:43:46,799 INFO [main.py:798]
{rank 0/128} MD step = 347400 step time: 00:00:00.344752 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:44:02,812 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 60.992 -30724 6684.8 -37408 -37408 0.00019049 -0.00011429 0.00047622 5.6676e+05 2024-05-09 17:44:31,831 INFO [main.py:798]
{rank 0/128} MD step = 347500 step time: 00:00:00.315220 Performance: 35.118 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:44:48,170 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 59.257 -31015 6494.6 -37509 -37509 0 9.5243e-05 0.00037145 5.6693e+05 2024-05-09 17:45:20,059 INFO [main.py:798]
{rank 0/128} MD step = 347600 step time: 00:00:00.368425 Performance: 35.118 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:45:34,669 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 60.368 -30913 6616.4 -37529 -37529 0.00019049 6.667e-05 0.00041907 5.6712e+05 2024-05-09 17:46:05,987 INFO [main.py:798]
{rank 0/128} MD step = 347700 step time: 00:00:00.256010 Performance: 35.119 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:46:17,630 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 60.071 -30668 6583.8 -37252 -37252 0.00024763 7.6195e-05 0.00034288 5.6731e+05 2024-05-09 17:46:50,638 INFO [main.py:798]
{rank 0/128} MD step = 347800 step time: 00:00:00.263294 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:47:02,055 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 59.819 -30853 6556.2 -37409 -37409 0.00015239 -0.00018096 0.00030478 5.6746e+05 2024-05-09 17:47:33,480 INFO [main.py:798]
{rank 0/128} MD step = 347900 step time: 00:00:00.299588 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:47:48,598 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 59.048 -31058 6471.8 -37529 -37529 0.00024763 0 0.00030478 5.6762e+05 2024-05-09 17:48:24,386 INFO [main.py:798]
{rank 0/128} MD step = 348000 step time: 00:00:00.363604 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:48:43,420 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 58.789 -30950 6443.4 -37393 -37393 0.00022858 -0.00019049 0.00027621 5.6781e+05 2024-05-09 17:49:16,819 INFO [main.py:798]
{rank 0/128} MD step = 348100 step time: 00:00:00.302646 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:49:30,742 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 61.026 -30941 6688.5 -37630 -37630 0.00028573 -3.8097e-05 0.00024763 5.6796e+05 2024-05-09 17:50:03,339 INFO [main.py:798]
{rank 0/128} MD step = 348200 step time: 00:00:00.363210 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 17:50:16,602 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 59.797 -30827 6553.8 -37381 -37381 -2.8573e-05 -3.8097e-05 0.00043812 5.6816e+05 2024-05-09 17:50:47,165 INFO [main.py:798]
{rank 0/128} MD step = 348300 step time: 00:00:00.339353 Performance: 35.122 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:51:00,204 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 60.137 -31025 6591.1 -37617 -37617 0.00029525 0.00023811 0.00017144 5.683e+05 2024-05-09 17:51:29,842 INFO [main.py:798]
{rank 0/128} MD step = 348400 step time: 00:00:00.307107 Performance: 35.123 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:51:43,506 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 60.181 -30976 6595.9 -37572 -37572 3.8097e-05 0.00013334 0.00047622 5.685e+05 2024-05-09 17:52:14,941 INFO [main.py:798]
{rank 0/128} MD step = 348500 step time: 00:00:00.338699 Performance: 35.124 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:52:34,183 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 60.264 -30876 6605 -37481 -37481 0.00014287 -0.00015239 0.0003905 5.687e+05 2024-05-09 17:53:02,963 INFO [main.py:798]
{rank 0/128} MD step = 348600 step time: 00:00:00.314584 Performance: 35.124 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:53:17,647 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 59.769 -30903 6550.7 -37454 -37454 0.00017144 0.00024763 0.00034288 5.6886e+05 2024-05-09 17:53:48,090 INFO [main.py:798]
{rank 0/128} MD step = 348700 step time: 00:00:00.370227 Performance: 35.125 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:54:05,255 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 59.477 -30948 6518.7 -37467 -37467 3.8097e-05 -0.00025716 0.00034288 5.6904e+05 2024-05-09 17:54:38,256 INFO [main.py:798]
{rank 0/128} MD step = 348800 step time: 00:00:00.376068 Performance: 35.125 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:54:52,792 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 60.481 -30847 6628.8 -37476 -37476 0.00040002 0.00022858 0.00044764 5.6919e+05 2024-05-09 17:55:24,676 INFO [main.py:798]
{rank 0/128} MD step = 348900 step time: 00:00:00.322723 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:55:39,023 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 60.199 -30704 6597.9 -37302 -37302 0.00010477 0.00032859 0.00043812 5.6938e+05 2024-05-09 17:56:13,129 INFO [main.py:798]
{rank 0/128} MD step = 349000 step time: 00:00:00.298325 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:56:25,861 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 60.081 -30911 6585 -37496 -37496 0.00028097 2.8573e-05 0.00029525 5.6951e+05 2024-05-09 17:56:57,293 INFO [main.py:798]
{rank 0/128} MD step = 349100 step time: 00:00:00.292622 Performance: 35.127 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:57:10,502 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 59.846 -31098 6559.2 -37657 -37657 0.00028573 -0.00019049 0.00036193 5.6966e+05 2024-05-09 17:57:42,690 INFO [main.py:798]
{rank 0/128} MD step = 349200 step time: 00:00:00.320207 Performance: 35.128 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:57:54,545 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 59.572 -30991 6529.2 -37520 -37520 -0.00020954 3.8097e-05 0.00019049 5.6985e+05 2024-05-09 17:58:26,388 INFO [main.py:798]
{rank 0/128} MD step = 349300 step time: 00:00:00.350055 Performance: 35.129 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:58:38,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349300 69860 59.977 -31074 6573.5 -37648 -37648 0.00019049 0.00011429 0.00030478 5.7001e+05 2024-05-09 17:59:12,246 INFO [main.py:798]
{rank 0/128} MD step = 349400 step time: 00:00:00.344488 Performance: 35.129 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 17:59:25,349 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 60.102 -31073 6587.3 -37660 -37660 0.00014287 6.667e-05 0.00025716 5.7017e+05 2024-05-09 17:59:55,699 INFO [main.py:798]
{rank 0/128} MD step = 349500 step time: 00:00:00.320160 Performance: 35.131 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:00:10,756 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 60.333 -30881 6612.6 -37493 -37493 0.00015239 0.00015239 0.00020954 5.7036e+05 2024-05-09 18:00:43,875 INFO [main.py:798]
{rank 0/128} MD step = 349600 step time: 00:00:00.352177 Performance: 35.131 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:00:57,198 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 60.096 -30827 6586.6 -37414 -37414 5.7146e-05 0.00020954 0.00024763 5.7052e+05 2024-05-09 18:01:27,023 INFO [main.py:798]
{rank 0/128} MD step = 349700 step time: 00:00:00.371337 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:01:44,888 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 60.345 -30791 6613.9 -37405 -37405 0.00024763 0 0.00043812 5.7069e+05 2024-05-09 18:02:15,446 INFO [main.py:798]
{rank 0/128} MD step = 349800 step time: 00:00:00.311744 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:02:32,033 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 60.25 -30795 6603.5 -37399 -37399 0.00022858 -0.00015239 0.00028097 5.7091e+05 2024-05-09 18:03:03,011 INFO [main.py:798]
{rank 0/128} MD step = 349900 step time: 00:00:00.280215 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:03:21,319 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 60.038 -30801 6580.2 -37381 -37381 0.00022858 -0.00017144 0.0004286 5.7105e+05 2024-05-09 18:03:51,324 INFO [main.py:798]
{rank 0/128} MD step = 350000 step time: 00:00:00.270440 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:04:05,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 59.928 -30892 6568.2 -37460 -37460 0.00017144 -1.9049e-05 0.00050479 5.7121e+05 2024-05-09 18:04:37,580 INFO [main.py:798]
{rank 0/128} MD step = 350100 step time: 00:00:00.294857 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:04:51,790 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 59.548 -30867 6526.5 -37394 -37394 0.00019049 0.00028573 0.00049527 5.7143e+05 2024-05-09 18:05:23,264 INFO [main.py:798]
{rank 0/128} MD step = 350200 step time: 00:00:00.337269 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:05:37,910 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 60.525 -30861 6633.6 -37494 -37494 0.00030478 0.00011429 0.00047622 5.7159e+05 2024-05-09 18:06:07,757 INFO [main.py:798]
{rank 0/128} MD step = 350300 step time: 00:00:00.272171 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:06:24,325 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 58.949 -31058 6460.9 -37519 -37519 0.00020001 -0.00011429 0.0002524 5.7174e+05 2024-05-09 18:07:02,288 INFO [main.py:798]
{rank 0/128} MD step = 350400 step time: 00:00:00.322362 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:07:15,781 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 60.187 -30914 6596.6 -37510 -37510 0.00011429 0.00013334 0.00049527 5.7192e+05 2024-05-09 18:07:48,791 INFO [main.py:798]
{rank 0/128} MD step = 350500 step time: 00:00:00.275984 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:08:06,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 60.094 -30907 6586.4 -37493 -37493 0.00019049 7.6195e-05 0.00034288 5.721e+05 2024-05-09 18:08:39,137 INFO [main.py:798]
{rank 0/128} MD step = 350600 step time: 00:00:00.297794 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:08:53,758 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 60.047 -30909 6581.3 -37491 -37491 0.00026668 0.00011429 0.00030002 5.7227e+05 2024-05-09 18:09:25,965 INFO [main.py:798]
{rank 0/128} MD step = 350700 step time: 00:00:00.288167 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:09:39,902 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 60.123 -30908 6589.5 -37497 -37497 0.00030478 5.7146e-05 0.00042383 5.724e+05 2024-05-09 18:10:11,767 INFO [main.py:798]
{rank 0/128} MD step = 350800 step time: 00:00:00.310896 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:10:28,349 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 59.691 -31095 6542.2 -37637 -37637 0.00017144 -1.9049e-05 0.00040002 5.726e+05 2024-05-09 18:10:59,984 INFO [main.py:798]
{rank 0/128} MD step = 350900 step time: 00:00:00.324825 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:11:18,113 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 60.111 -30962 6588.3 -37550 -37550 0.00026668 5.7146e-05 0.00040955 5.7277e+05 2024-05-09 18:11:48,718 INFO [main.py:798]
{rank 0/128} MD step = 351000 step time: 00:00:00.300896 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:12:04,213 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 60.379 -31110 6617.7 -37727 -37727 0.00023335 0.00022858 0.00041907 5.729e+05 2024-05-09 18:12:38,276 INFO [main.py:798]
{rank 0/128} MD step = 351100 step time: 00:00:00.364796 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:12:51,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351100 70220 59.777 -30898 6551.7 -37450 -37450 7.6195e-05 0.00011429 0.00030478 5.7313e+05 2024-05-09 18:13:24,404 INFO [main.py:798]
{rank 0/128} MD step = 351200 step time: 00:00:00.349499 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:13:38,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 60.03 -30981 6579.4 -37560 -37560 0.00022858 5.7146e-05 0.00044764 5.7328e+05 2024-05-09 18:14:11,422 INFO [main.py:798]
{rank 0/128} MD step = 351300 step time: 00:00:00.332106 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:14:26,337 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 60.016 -30937 6577.8 -37515 -37515 7.6195e-05 0.00024763 0.00026668 5.7347e+05 2024-05-09 18:14:57,440 INFO [main.py:798]
{rank 0/128} MD step = 351400 step time: 00:00:00.356610 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:15:19,722 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 60.726 -30807 6655.6 -37463 -37463 0.00030478 -4.7622e-05 0.00044764 5.7366e+05 2024-05-09 18:15:54,246 INFO [main.py:798]
{rank 0/128} MD step = 351500 step time: 00:00:00.316758 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:16:09,337 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 60.842 -30773 6668.4 -37441 -37441 0.00011429 0.00011429 0.00029049 5.7387e+05 2024-05-09 18:16:39,829 INFO [main.py:798]
{rank 0/128} MD step = 351600 step time: 00:00:00.324683 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:16:55,582 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 60.142 -30925 6591.6 -37516 -37516 -1.9049e-05 1.9049e-05 0.00026668 5.7401e+05 2024-05-09 18:17:32,196 INFO [main.py:798]
{rank 0/128} MD step = 351700 step time: 00:00:00.315513 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:17:47,650 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 60.795 -30958 6663.2 -37621 -37621 0.00015239 -4.7622e-05 0.00032383 5.7418e+05 2024-05-09 18:18:19,081 INFO [main.py:798]
{rank 0/128} MD step = 351800 step time: 00:00:00.357805 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:18:32,755 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 59.316 -31066 6501.1 -37567 -37567 0.00019049 -4.7622e-05 0.00043812 5.7433e+05 2024-05-09 18:19:04,314 INFO [main.py:798]
{rank 0/128} MD step = 351900 step time: 00:00:00.406186 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:19:21,153 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 60.305 -30973 6609.4 -37583 -37583 0.00019049 0.00016668 0.00046669 5.745e+05 2024-05-09 18:19:49,753 INFO [main.py:798]
{rank 0/128} MD step = 352000 step time: 00:00:00.334123 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:20:04,170 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 60.038 -30969 6580.3 -37549 -37549 7.6195e-05 -1.9049e-05 0.0003524 5.7468e+05 2024-05-09 18:20:37,174 INFO [main.py:798]
{rank 0/128} MD step = 352100 step time: 00:00:00.321190 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:20:56,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 59.551 -31110 6526.9 -37637 -37637 0.00013334 -9.5243e-05 0.00026668 5.7485e+05 2024-05-09 18:21:28,672 INFO [main.py:798]
{rank 0/128} MD step = 352200 step time: 00:00:00.299994 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:21:45,368 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 60.06 -30919 6582.6 -37502 -37502 0.00020954 -0.00019049 0.00044764 5.7502e+05 2024-05-09 18:22:17,735 INFO [main.py:798]
{rank 0/128} MD step = 352300 step time: 00:00:00.363711 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:22:35,177 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 59.905 -31054 6565.7 -37619 -37619 0.00025716 0.00028573 0.00032383 5.7518e+05 2024-05-09 18:23:04,771 INFO [main.py:798]
{rank 0/128} MD step = 352400 step time: 00:00:00.338235 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:23:21,484 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 60.903 -31066 6675 -37741 -37741 0.00029525 0.00010477 0.00017144 5.7535e+05 2024-05-09 18:23:52,636 INFO [main.py:798]
{rank 0/128} MD step = 352500 step time: 00:00:00.344419 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:24:10,851 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 59.193 -31120 6487.6 -37607 -37607 0.00023811 5.7146e-05 0.00027621 5.7554e+05 2024-05-09 18:24:46,092 INFO [main.py:798]
{rank 0/128} MD step = 352600 step time: 00:00:00.339022 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:25:02,008 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 60.55 -30873 6636.4 -37509 -37509 0.00027621 0.00015239 0.0004286 5.7572e+05 2024-05-09 18:25:33,687 INFO [main.py:798]
{rank 0/128} MD step = 352700 step time: 00:00:00.371660 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:25:44,151 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 60.086 -30978 6585.6 -37564 -37564 0.0001381 0.0002524 0.0003143 5.7588e+05 2024-05-09 18:26:19,878 INFO [main.py:798]
{rank 0/128} MD step = 352800 step time: 00:00:00.359032 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:26:45,282 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 59.683 -31019 6541.3 -37560 -37560 0.00020954 -7.6195e-05 0.00041907 5.7605e+05 2024-05-09 18:27:18,242 INFO [main.py:798]
{rank 0/128} MD step = 352900 step time: 00:00:00.437947 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:27:27,447 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 60.534 -30857 6634.6 -37492 -37492 8.5719e-05 -7.6195e-05 0.00040955 5.762e+05 2024-05-09 18:28:05,184 INFO [main.py:798]
{rank 0/128} MD step = 353000 step time: 00:00:00.367630 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:28:18,968 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 60.088 -31002 6585.8 -37588 -37588 0.00022858 -0.00019049 0.00053336 5.7637e+05 2024-05-09 18:28:48,564 INFO [main.py:798]
{rank 0/128} MD step = 353100 step time: 00:00:00.343733 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:29:05,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353100 70620 59.955 -30919 6571.2 -37491 -37491 0.00026192 -4.7622e-05 0.00020954 5.7654e+05 2024-05-09 18:29:39,171 INFO [main.py:798]
{rank 0/128} MD step = 353200 step time: 00:00:00.379310 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:29:58,832 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 59.232 -31053 6491.9 -37545 -37545 7.6195e-05 -0.00022858 0.00040002 5.7671e+05 2024-05-09 18:30:32,636 INFO [main.py:798]
{rank 0/128} MD step = 353300 step time: 00:00:00.347118 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:30:45,828 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 60.395 -30914 6619.4 -37533 -37533 0.00011429 0.00019049 0.00017144 5.7686e+05 2024-05-09 18:31:17,138 INFO [main.py:798]
{rank 0/128} MD step = 353400 step time: 00:00:00.381972 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:31:30,709 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 59.582 -31099 6530.2 -37630 -37630 0.00030478 0.00010477 0.00044764 5.7704e+05 2024-05-09 18:32:04,385 INFO [main.py:798]
{rank 0/128} MD step = 353500 step time: 00:00:00.323005 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 18:32:15,049 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 60.072 -31055 6583.9 -37639 -37639 0.00015715 0.00016191 0.0001762 5.7723e+05 2024-05-09 18:32:43,970 INFO [main.py:798]
{rank 0/128} MD step = 353600 step time: 00:00:00.312697 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:32:58,538 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 59.825 -30992 6556.9 -37549 -37549 0.00018096 3.8097e-05 0.00034288 5.7741e+05 2024-05-09 18:33:29,061 INFO [main.py:798]
{rank 0/128} MD step = 353700 step time: 00:00:00.268643 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:33:42,388 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 60.749 -30821 6658.2 -37480 -37480 0.00015239 -7.6195e-05 0.00041907 5.776e+05 2024-05-09 18:34:12,489 INFO [main.py:798]
{rank 0/128} MD step = 353800 step time: 00:00:00.286491 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:34:29,710 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 60.615 -30984 6643.5 -37627 -37627 0.00022858 -3.8097e-05 0.00047622 5.7772e+05 2024-05-09 18:35:04,858 INFO [main.py:798]
{rank 0/128} MD step = 353900 step time: 00:00:00.270276 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:35:17,215 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 61.342 -30820 6723.1 -37543 -37543 0 -0.00018096 0.00019049 5.7794e+05 2024-05-09 18:35:53,987 INFO [main.py:798]
{rank 0/128} MD step = 354000 step time: 00:00:00.290923 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:36:07,778 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 59.042 -31013 6471.1 -37484 -37484 0.00011429 -7.6195e-05 0.00033335 5.7814e+05 2024-05-09 18:36:40,883 INFO [main.py:798]
{rank 0/128} MD step = 354100 step time: 00:00:00.370674 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:36:54,801 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 60.219 -30927 6600.1 -37527 -37527 9.5243e-05 4.7622e-05 0.00053336 5.7831e+05 2024-05-09 18:37:24,146 INFO [main.py:798]
{rank 0/128} MD step = 354200 step time: 00:00:00.359381 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:37:38,315 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 60.274 -30809 6606.1 -37415 -37415 0.00026668 -9.5243e-05 0.00034288 5.7845e+05 2024-05-09 18:38:09,352 INFO [main.py:798]
{rank 0/128} MD step = 354300 step time: 00:00:00.349872 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:38:23,129 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 60.019 -30970 6578.2 -37549 -37549 0.00019049 -0.00019049 0.00033335 5.7862e+05 2024-05-09 18:38:53,845 INFO [main.py:798]
{rank 0/128} MD step = 354400 step time: 00:00:00.322725 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:39:06,241 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 59.948 -30912 6570.4 -37483 -37483 0.00034288 7.6195e-05 0.00019049 5.7877e+05 2024-05-09 18:39:41,410 INFO [main.py:798]
{rank 0/128} MD step = 354500 step time: 00:00:00.294337 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:40:00,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 59.782 -30937 6552.2 -37489 -37489 7.6195e-05 0.00023811 0.00034288 5.7897e+05 2024-05-09 18:40:30,080 INFO [main.py:798]
{rank 0/128} MD step = 354600 step time: 00:00:00.348797 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:40:42,723 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 59.703 -30927 6543.6 -37471 -37471 0.00013334 7.6195e-05 0.00026668 5.7915e+05 2024-05-09 18:41:20,148 INFO [main.py:798]
{rank 0/128} MD step = 354700 step time: 00:00:00.323523 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:41:38,414 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 60.436 -30960 6623.8 -37584 -37584 1.4287e-05 0.00015239 0.00046669 5.7931e+05 2024-05-09 18:42:12,197 INFO [main.py:798]
{rank 0/128} MD step = 354800 step time: 00:00:00.304916 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:42:34,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354800 70960 60.051 -30884 6581.6 -37466 -37466 0.00015239 8.5719e-05 0.00032383 5.7948e+05 2024-05-09 18:43:05,248 INFO [main.py:798]
{rank 0/128} MD step = 354900 step time: 00:00:00.348194 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:43:32,159 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 60.432 -30871 6623.4 -37495 -37495 0.00018572 0.00013334 0.00037145 5.7965e+05 2024-05-09 18:44:04,133 INFO [main.py:798]
{rank 0/128} MD step = 355000 step time: 00:00:00.347912 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:44:16,544 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 59.608 -30903 6533.1 -37436 -37436 0.00011429 -2.8573e-05 0.00021906 5.7983e+05 2024-05-09 18:44:49,584 INFO [main.py:798]
{rank 0/128} MD step = 355100 step time: 00:00:00.354402 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:45:03,591 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 60.788 -30876 6662.4 -37539 -37539 0.00028573 -4.7622e-05 0.00045717 5.8e+05 2024-05-09 18:45:36,315 INFO [main.py:798]
{rank 0/128} MD step = 355200 step time: 00:00:00.362053 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:45:45,205 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 60.027 -30884 6579 -37463 -37463 8.5719e-05 -9.5243e-06 0.00049527 5.8018e+05 2024-05-09 18:46:19,823 INFO [main.py:798]
{rank 0/128} MD step = 355300 step time: 00:00:00.367262 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:46:33,303 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 60.459 -30970 6626.4 -37597 -37597 0.0003143 0.00015239 0.00044764 5.8033e+05 2024-05-09 18:47:08,268 INFO [main.py:798]
{rank 0/128} MD step = 355400 step time: 00:00:00.380670 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:47:22,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 59.42 -31050 6512.5 -37562 -37562 0.00023811 0.00020954 0.00040955 5.8051e+05 2024-05-09 18:47:53,435 INFO [main.py:798]
{rank 0/128} MD step = 355500 step time: 00:00:00.294790 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:48:08,556 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 60.09 -30931 6586 -37517 -37517 0.00027621 7.6195e-05 0.00038097 5.8071e+05 2024-05-09 18:48:42,351 INFO [main.py:798]
{rank 0/128} MD step = 355600 step time: 00:00:00.375977 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:48:56,996 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 60.348 -30852 6614.2 -37466 -37466 0.00028573 0.00017144 0.0004286 5.8086e+05 2024-05-09 18:49:28,050 INFO [main.py:798]
{rank 0/128} MD step = 355700 step time: 00:00:00.334517 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:49:40,464 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 59.593 -31112 6531.5 -37643 -37643 7.6195e-05 -4.7622e-05 0.00034288 5.81e+05 2024-05-09 18:50:12,894 INFO [main.py:798]
{rank 0/128} MD step = 355800 step time: 00:00:00.351919 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:50:25,072 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 59.939 -30931 6569.3 -37500 -37500 0.00015239 9.5243e-05 0.00040478 5.8117e+05 2024-05-09 18:50:56,114 INFO [main.py:798]
{rank 0/128} MD step = 355900 step time: 00:00:00.347726 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:51:07,908 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 59.983 -30934 6574.2 -37508 -37508 0.00019049 1.9049e-05 0.00041907 5.8134e+05 2024-05-09 18:51:42,762 INFO [main.py:798]
{rank 0/128} MD step = 356000 step time: 00:00:00.258871 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:52:00,035 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 60.222 -30762 6600.4 -37362 -37362 4.7622e-05 0.00017144 0.00045717 5.8152e+05 2024-05-09 18:52:31,269 INFO [main.py:798]
{rank 0/128} MD step = 356100 step time: 00:00:00.271701 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:52:49,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356100 71220 59.691 -31030 6542.2 -37572 -37572 0.0003524 0.00011429 0.0003905 5.8167e+05 2024-05-09 18:53:22,410 INFO [main.py:798]
{rank 0/128} MD step = 356200 step time: 00:00:00.257075 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:53:37,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 60.556 -30984 6637 -37621 -37621 0.00026192 -4.7622e-05 0.00028573 5.8186e+05 2024-05-09 18:54:10,382 INFO [main.py:798]
{rank 0/128} MD step = 356300 step time: 00:00:00.275485 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:54:19,912 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 59.249 -31033 6493.7 -37527 -37527 0.00023335 -0.00011429 0.00049527 5.8203e+05 2024-05-09 18:54:58,112 INFO [main.py:798]
{rank 0/128} MD step = 356400 step time: 00:00:00.325316 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:55:15,504 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 59.587 -30961 6530.8 -37491 -37491 0.00037145 0.00022858 0.00054289 5.8219e+05 2024-05-09 18:55:49,201 INFO [main.py:798]
{rank 0/128} MD step = 356500 step time: 00:00:00.330661 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:56:04,852 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 59.863 -30915 6561 -37476 -37476 9.5243e-05 -0.0001381 0.00040002 5.8235e+05 2024-05-09 18:56:36,894 INFO [main.py:798]
{rank 0/128} MD step = 356600 step time: 00:00:00.311067 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:56:57,604 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 60.268 -30873 6605.4 -37479 -37479 0.00028573 4.286e-05 0.00049527 5.8251e+05 2024-05-09 18:57:30,621 INFO [main.py:798]
{rank 0/128} MD step = 356700 step time: 00:00:00.343654 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:57:44,025 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 61.13 -30752 6700 -37452 -37452 0.00017144 7.6195e-05 0.00022858 5.8269e+05 2024-05-09 18:58:20,892 INFO [main.py:798]
{rank 0/128} MD step = 356800 step time: 00:00:00.290752 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:58:37,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356800 71360 59.607 -31110 6533 -37643 -37643 0.00029525 5.7146e-05 0.00049527 5.8283e+05 2024-05-09 18:59:09,418 INFO [main.py:798]
{rank 0/128} MD step = 356900 step time: 00:00:00.287788 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 18:59:23,712 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 60.811 -30909 6664.9 -37574 -37574 0.00010477 8.0957e-05 0.00029525 5.8303e+05 2024-05-09 19:00:01,140 INFO [main.py:798]
{rank 0/128} MD step = 357000 step time: 00:00:00.290702 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:00:18,723 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 60.143 -31027 6591.8 -37619 -37619 0.00028573 0.00011429 0.00030478 5.8318e+05 2024-05-09 19:00:53,279 INFO [main.py:798]
{rank 0/128} MD step = 357100 step time: 00:00:00.312457 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:01:06,221 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 59.475 -31228 6518.6 -37746 -37746 0.00027621 0.00015239 0.00040002 5.8333e+05 2024-05-09 19:01:45,198 INFO [main.py:798]
{rank 0/128} MD step = 357200 step time: 00:00:00.350164 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:02:09,238 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 59.843 -30955 6558.9 -37514 -37514 0.00017144 -1.9049e-05 0.00038097 5.8356e+05 2024-05-09 19:02:41,138 INFO [main.py:798]
{rank 0/128} MD step = 357300 step time: 00:00:00.337512 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:02:53,051 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 60.888 -30893 6673.4 -37567 -37567 0.00018096 0.00024763 0.00040002 5.8371e+05 2024-05-09 19:03:25,111 INFO [main.py:798]
{rank 0/128} MD step = 357400 step time: 00:00:00.307543 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:03:52,824 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 60.617 -31001 6643.7 -37645 -37645 0.0002143 -6.1908e-05 0.00022858 5.8387e+05 2024-05-09 19:04:26,587 INFO [main.py:798]
{rank 0/128} MD step = 357500 step time: 00:00:00.410310 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:04:48,379 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 60.708 -30895 6653.7 -37549 -37549 0.00015239 0.00013334 0.00036193 5.8403e+05 2024-05-09 19:05:22,590 INFO [main.py:798]
{rank 0/128} MD step = 357600 step time: 00:00:00.340594 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:05:40,549 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 61.359 -30789 6725 -37514 -37514 -0.00013334 9.5243e-06 0.00034288 5.8424e+05 2024-05-09 19:06:20,566 INFO [main.py:798]
{rank 0/128} MD step = 357700 step time: 00:00:00.317092 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:06:34,612 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 60.858 -30897 6670.1 -37567 -37567 0.00020954 -0.00013334 0.00026668 5.8438e+05 2024-05-09 19:07:11,565 INFO [main.py:798]
{rank 0/128} MD step = 357800 step time: 00:00:00.405285 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:07:28,833 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 59.486 -31138 6519.8 -37657 -37657 0.00013334 0.00013334 0.00053336 5.8454e+05 2024-05-09 19:07:59,825 INFO [main.py:798]
{rank 0/128} MD step = 357900 step time: 00:00:00.320127 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:08:15,969 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 59.63 -30993 6535.5 -37529 -37529 0.00028573 0.00012382 0.00022858 5.8477e+05 2024-05-09 19:08:47,638 INFO [main.py:798]
{rank 0/128} MD step = 358000 step time: 00:00:00.333826 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:09:02,464 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 60.617 -30904 6643.7 -37547 -37547 0.00022858 9.5243e-05 0.00030478 5.8491e+05 2024-05-09 19:09:35,201 INFO [main.py:798]
{rank 0/128} MD step = 358100 step time: 00:00:00.342630 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:09:51,337 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 60.274 -30997 6606.1 -37603 -37603 0.00026668 0.00012382 0.0003524 5.8508e+05 2024-05-09 19:10:27,085 INFO [main.py:798]
{rank 0/128} MD step = 358200 step time: 00:00:00.402123 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:10:39,748 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 60.346 -30855 6614 -37468 -37468 0.00018096 0.00015239 0.00047622 5.8528e+05 2024-05-09 19:11:12,506 INFO [main.py:798]
{rank 0/128} MD step = 358300 step time: 00:00:00.393344 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:11:25,804 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 60.02 -31024 6578.3 -37602 -37602 0.00030478 7.6195e-05 0.00043812 5.8544e+05 2024-05-09 19:11:57,404 INFO [main.py:798]
{rank 0/128} MD step = 358400 step time: 00:00:00.350921 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:12:13,772 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 60.138 -30999 6591.2 -37590 -37590 0.00022858 -5.7146e-05 0.00026668 5.856e+05 2024-05-09 19:12:46,622 INFO [main.py:798]
{rank 0/128} MD step = 358500 step time: 00:00:00.363491 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:13:05,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 60.758 -30958 6659.2 -37617 -37617 0.00019049 -7.6195e-05 0.00038097 5.8576e+05 2024-05-09 19:13:38,195 INFO [main.py:798]
{rank 0/128} MD step = 358600 step time: 00:00:00.337684 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:13:53,710 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 59.705 -31010 6543.7 -37554 -37554 0.00024763 0.00012382 0.00030478 5.8596e+05 2024-05-09 19:14:30,045 INFO [main.py:798]
{rank 0/128} MD step = 358700 step time: 00:00:00.292286 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:14:46,558 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 60.299 -31075 6608.9 -37684 -37684 0.00016191 -0.00015477 0.00041907 5.8611e+05 2024-05-09 19:15:18,668 INFO [main.py:798]
{rank 0/128} MD step = 358800 step time: 00:00:00.291245 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:15:34,635 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 60.228 -31000 6601 -37602 -37602 0.00026668 -0.0001381 0.00026668 5.8628e+05 2024-05-09 19:16:09,929 INFO [main.py:798]
{rank 0/128} MD step = 358900 step time: 00:00:00.315227 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:16:26,218 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 59.923 -30994 6567.6 -37562 -37562 0.00020001 -9.5243e-06 0.00027621 5.8649e+05 2024-05-09 19:17:02,099 INFO [main.py:798]
{rank 0/128} MD step = 359000 step time: 00:00:00.374693 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:17:15,852 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 59.105 -31080 6478 -37558 -37558 0.00014287 -9.5243e-05 0.00043812 5.8667e+05 2024-05-09 19:17:50,572 INFO [main.py:798]
{rank 0/128} MD step = 359100 step time: 00:00:00.327880 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:18:04,892 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 60.456 -30812 6626.1 -37438 -37438 0.00026668 -7.1433e-05 0.00033811 5.8689e+05 2024-05-09 19:18:38,368 INFO [main.py:798]
{rank 0/128} MD step = 359200 step time: 00:00:00.367548 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:18:54,620 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 59.499 -31012 6521.2 -37533 -37533 9.5243e-05 -0.00010001 0.00026668 5.8707e+05 2024-05-09 19:19:27,608 INFO [main.py:798]
{rank 0/128} MD step = 359300 step time: 00:00:00.330027 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:19:43,643 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 59.65 -30979 6537.7 -37516 -37516 0.00026192 4.0478e-05 0.00030478 5.8725e+05 2024-05-09 19:20:16,259 INFO [main.py:798]
{rank 0/128} MD step = 359400 step time: 00:00:00.390395 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:20:39,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359400 71880 60.119 -31036 6589.1 -37625 -37625 0.00028573 7.6195e-05 0.00022858 5.8743e+05 2024-05-09 19:21:12,950 INFO [main.py:798]
{rank 0/128} MD step = 359500 step time: 00:00:00.328840 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:21:30,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 60.716 -30814 6654.6 -37468 -37468 0.00022858 0 0.00047622 5.8765e+05 2024-05-09 19:22:05,397 INFO [main.py:798]
{rank 0/128} MD step = 359600 step time: 00:00:00.356016 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:22:20,873 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 60.06 -30911 6582.6 -37494 -37494 0.00022382 0 0.00034288 5.878e+05 2024-05-09 19:22:54,581 INFO [main.py:798]
{rank 0/128} MD step = 359700 step time: 00:00:00.367635 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:23:12,417 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 59.927 -31065 6568.1 -37634 -37634 0.00032383 0.00017144 0.00047622 5.8794e+05 2024-05-09 19:23:45,285 INFO [main.py:798]
{rank 0/128} MD step = 359800 step time: 00:00:00.349718 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:24:06,649 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 60.442 -30854 6624.5 -37478 -37478 0.00013334 3.8097e-05 0.00050955 5.8814e+05 2024-05-09 19:24:40,872 INFO [main.py:798]
{rank 0/128} MD step = 359900 step time: 00:00:00.323377 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:25:00,630 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 59.472 -31069 6518.3 -37587 -37587 0.00014287 -7.6195e-05 0.00032383 5.8828e+05 2024-05-09 19:25:32,137 INFO [main.py:798]
{rank 0/128} MD step = 360000 step time: 00:00:00.296543 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:25:46,202 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 59.765 -30915 6550.3 -37465 -37465 0.00014287 0.00015477 0.0004286 5.8849e+05 2024-05-09 19:26:23,492 INFO [main.py:798]
{rank 0/128} MD step = 360100 step time: 00:00:00.285863 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:26:38,851 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 59.736 -30983 6547.1 -37530 -37530 3.8097e-05 -0.00011905 0.00043812 5.8866e+05 2024-05-09 19:27:14,650 INFO [main.py:798]
{rank 0/128} MD step = 360200 step time: 00:00:00.362348 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:27:30,314 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 59.898 -31092 6564.9 -37656 -37656 0.00022858 0.00013334 0.00026668 5.8881e+05 2024-05-09 19:28:06,781 INFO [main.py:798]
{rank 0/128} MD step = 360300 step time: 00:00:00.324055 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:28:23,630 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 59.694 -30910 6542.5 -37453 -37453 0.00024763 5.7146e-05 0.00027621 5.8898e+05 2024-05-09 19:29:00,009 INFO [main.py:798]
{rank 0/128} MD step = 360400 step time: 00:00:00.365343 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:29:17,061 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 60.073 -31072 6584.1 -37656 -37656 0.00020001 5.7146e-05 0.00026668 5.8912e+05 2024-05-09 19:29:49,676 INFO [main.py:798]
{rank 0/128} MD step = 360500 step time: 00:00:00.308586 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:30:02,953 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 60.296 -30977 6608.5 -37586 -37586 0.00023811 -7.6195e-05 0.00030478 5.8929e+05 2024-05-09 19:30:37,078 INFO [main.py:798]
{rank 0/128} MD step = 360600 step time: 00:00:00.360682 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:30:50,258 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 60.409 -30859 6620.9 -37480 -37480 0.00033335 5.7146e-05 0.00033335 5.8947e+05 2024-05-09 19:31:21,009 INFO [main.py:798]
{rank 0/128} MD step = 360700 step time: 00:00:00.278545 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:31:46,986 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 60.125 -31011 6589.8 -37601 -37601 0.00038097 0.00017144 0.00027621 5.8962e+05 2024-05-09 19:32:19,897 INFO [main.py:798]
{rank 0/128} MD step = 360800 step time: 00:00:00.335880 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:32:37,944 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 60.368 -30939 6616.4 -37555 -37555 0.00022858 -4.7622e-05 0.00045717 5.8979e+05 2024-05-09 19:33:14,655 INFO [main.py:798]
{rank 0/128} MD step = 360900 step time: 00:00:00.264479 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:33:29,241 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 59.622 -30902 6534.6 -37436 -37436 0.00015239 0.00022858 0.00036193 5.8998e+05 2024-05-09 19:34:01,428 INFO [main.py:798]
{rank 0/128} MD step = 361000 step time: 00:00:00.307783 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:34:14,922 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 60.141 -30824 6591.5 -37415 -37415 0.0002143 -3.8097e-05 0.00034288 5.9017e+05 2024-05-09 19:34:49,279 INFO [main.py:798]
{rank 0/128} MD step = 361100 step time: 00:00:00.302911 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:35:01,887 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 61.033 -30727 6689.3 -37416 -37416 0.00032383 -7.6195e-05 0.00022858 5.9032e+05 2024-05-09 19:35:33,057 INFO [main.py:798]
{rank 0/128} MD step = 361200 step time: 00:00:00.283841 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:35:57,479 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 60.349 -30850 6614.3 -37465 -37465 0.00019049 -0.00010953 0.00040002 5.905e+05 2024-05-09 19:36:27,208 INFO [main.py:798]
{rank 0/128} MD step = 361300 step time: 00:00:00.297959 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:36:42,841 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 60.38 -30869 6617.7 -37487 -37487 0.00028573 7.6195e-05 0.0002143 5.9066e+05 2024-05-09 19:37:15,532 INFO [main.py:798]
{rank 0/128} MD step = 361400 step time: 00:00:00.334034 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:37:27,197 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 59.701 -30881 6543.3 -37425 -37425 0.00023811 0 0.00036193 5.9085e+05 2024-05-09 19:37:58,185 INFO [main.py:798]
{rank 0/128} MD step = 361500 step time: 00:00:00.324200 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:38:11,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 59.894 -30708 6564.5 -37272 -37272 0.00016191 -9.5243e-05 0.0003524 5.9101e+05 2024-05-09 19:38:44,155 INFO [main.py:798]
{rank 0/128} MD step = 361600 step time: 00:00:00.315424 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:38:59,938 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 60.489 -30676 6629.7 -37305 -37305 3.8097e-05 -6.667e-05 0.00038097 5.9122e+05 2024-05-09 19:39:34,805 INFO [main.py:798]
{rank 0/128} MD step = 361700 step time: 00:00:00.310182 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:39:47,571 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 60.167 -30908 6594.3 -37502 -37502 0.00030478 0.00011429 0.00038097 5.9136e+05 2024-05-09 19:40:18,583 INFO [main.py:798]
{rank 0/128} MD step = 361800 step time: 00:00:00.277714 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:40:31,070 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 59.305 -30949 6499.9 -37449 -37449 0.00018572 1.6668e-05 0.00040002 5.9153e+05 2024-05-09 19:41:02,728 INFO [main.py:798]
{rank 0/128} MD step = 361900 step time: 00:00:00.274163 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:41:17,734 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 59.284 -30924 6497.6 -37421 -37421 0.00017144 0.00013334 0.00030478 5.9169e+05 2024-05-09 19:41:49,260 INFO [main.py:798]
{rank 0/128} MD step = 362000 step time: 00:00:00.269094 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:42:02,020 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 59.332 -30926 6502.9 -37429 -37429 0.00020001 9.5243e-05 0.00018096 5.9186e+05 2024-05-09 19:42:34,920 INFO [main.py:798]
{rank 0/128} MD step = 362100 step time: 00:00:00.328019 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:42:51,801 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 59.919 -30772 6567.2 -37339 -37339 0.00028573 -7.6195e-05 0.00041907 5.9205e+05 2024-05-09 19:43:25,533 INFO [main.py:798]
{rank 0/128} MD step = 362200 step time: 00:00:00.297071 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:43:46,320 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 59.598 -30910 6532.1 -37442 -37442 0.00022858 -0.00019049 0.00036193 5.9221e+05 2024-05-09 19:44:17,886 INFO [main.py:798]
{rank 0/128} MD step = 362300 step time: 00:00:00.291490 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:44:31,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362300 72460 60.377 -30712 6617.4 -37329 -37329 0.00027621 0.00012382 0.00038097 5.9239e+05 2024-05-09 19:45:06,710 INFO [main.py:798]
{rank 0/128} MD step = 362400 step time: 00:00:00.351732 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:45:23,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 61.132 -30720 6700.2 -37420 -37420 0.00016668 -0.00012382 0.00030478 5.9253e+05 2024-05-09 19:45:54,760 INFO [main.py:798]
{rank 0/128} MD step = 362500 step time: 00:00:00.334179 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:46:13,044 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 60.247 -30905 6603.1 -37508 -37508 0.00026668 1.9049e-05 0.00026192 5.9268e+05 2024-05-09 19:46:45,591 INFO [main.py:798]
{rank 0/128} MD step = 362600 step time: 00:00:00.278336 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:47:06,330 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 60.702 -30850 6653.1 -37503 -37503 0.00015239 0.00015239 0.00030478 5.9288e+05 2024-05-09 19:47:38,296 INFO [main.py:798]
{rank 0/128} MD step = 362700 step time: 00:00:00.346206 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:47:56,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 60.199 -30873 6597.9 -37471 -37471 0.00030478 6.667e-05 0.00020954 5.9306e+05 2024-05-09 19:48:35,330 INFO [main.py:798]
{rank 0/128} MD step = 362800 step time: 00:00:00.350540 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:48:48,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362800 72560 60.812 -30891 6665.1 -37556 -37556 0.00028573 -5.7146e-05 0.00044288 5.9322e+05 2024-05-09 19:49:23,989 INFO [main.py:798]
{rank 0/128} MD step = 362900 step time: 00:00:00.320098 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:49:42,976 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 60.619 -30781 6643.9 -37425 -37425 0.00024763 0.00013334 0.00030478 5.9344e+05 2024-05-09 19:50:16,354 INFO [main.py:798]
{rank 0/128} MD step = 363000 step time: 00:00:00.313239 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:50:31,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 60.252 -30919 6603.7 -37523 -37523 0.00015239 0.00016191 0.00020954 5.9359e+05 2024-05-09 19:51:06,380 INFO [main.py:798]
{rank 0/128} MD step = 363100 step time: 00:00:00.324596 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:51:20,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 60.057 -30916 6582.3 -37498 -37498 0.00026192 -0.00028573 0.00048574 5.9375e+05 2024-05-09 19:51:56,724 INFO [main.py:798]
{rank 0/128} MD step = 363200 step time: 00:00:00.323619 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:52:11,327 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 60.288 -31013 6607.7 -37621 -37621 0.00016191 0.00022858 0.00045717 5.9393e+05 2024-05-09 19:52:42,633 INFO [main.py:798]
{rank 0/128} MD step = 363300 step time: 00:00:00.342237 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:52:55,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 59.865 -30993 6561.3 -37554 -37554 0.00036193 -9.5243e-06 0.00045717 5.9408e+05 2024-05-09 19:53:26,200 INFO [main.py:798]
{rank 0/128} MD step = 363400 step time: 00:00:00.319790 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:53:46,199 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 59.504 -31048 6521.7 -37570 -37570 0.00023811 -8.5719e-05 0.0004286 5.9428e+05 2024-05-09 19:54:19,625 INFO [main.py:798]
{rank 0/128} MD step = 363500 step time: 00:00:00.340392 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:54:36,421 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 60.016 -30872 6577.9 -37450 -37450 0.00011429 -5.7146e-05 0.00034764 5.9447e+05 2024-05-09 19:55:07,894 INFO [main.py:798]
{rank 0/128} MD step = 363600 step time: 00:00:00.344423 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:55:19,047 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 59.833 -30897 6557.8 -37455 -37455 0.00026668 7.6195e-05 0.0003905 5.9465e+05 2024-05-09 19:55:53,468 INFO [main.py:798]
{rank 0/128} MD step = 363700 step time: 00:00:00.347248 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:56:07,789 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 59.878 -30951 6562.7 -37513 -37513 0.00013334 -7.6195e-05 0.00041907 5.9485e+05 2024-05-09 19:56:37,427 INFO [main.py:798]
{rank 0/128} MD step = 363800 step time: 00:00:00.322127 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:56:54,022 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 59.456 -30967 6516.4 -37484 -37484 0.00024763 0.00015239 0.00030478 5.9499e+05 2024-05-09 19:57:26,353 INFO [main.py:798]
{rank 0/128} MD step = 363900 step time: 00:00:00.403101 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:57:38,933 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 60.446 -30886 6625 -37511 -37511 0.00025954 7.6195e-05 0.00022858 5.9518e+05 2024-05-09 19:58:10,404 INFO [main.py:798]
{rank 0/128} MD step = 364000 step time: 00:00:00.280973 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:58:21,187 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 60.172 -30963 6594.9 -37558 -37558 0.00024763 -3.8097e-05 0.00026668 5.9535e+05 2024-05-09 19:59:13,416 INFO [main.py:798]
{rank 0/128} MD step = 364100 step time: 00:00:00.342216 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:59:27,910 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 59.721 -31087 6545.5 -37633 -37633 0.00024763 -3.3335e-05 0.00040002 5.955e+05 2024-05-09 20:00:03,333 INFO [main.py:798]
{rank 0/128} MD step = 364200 step time: 00:00:00.283390 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:00:18,252 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 60.217 -30892 6599.8 -37492 -37492 0.00030478 5.7146e-05 0.00030478 5.957e+05 2024-05-09 20:00:49,081 INFO [main.py:798]
{rank 0/128} MD step = 364300 step time: 00:00:00.304124 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:01:04,325 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 59.742 -31032 6547.8 -37579 -37579 0.00022858 -0.00022858 0.00045717 5.9587e+05 2024-05-09 20:01:40,934 INFO [main.py:798]
{rank 0/128} MD step = 364400 step time: 00:00:00.323194 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:01:55,817 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 59.819 -31031 6556.2 -37587 -37587 0.00015239 -5.7146e-05 0.00023811 5.9605e+05 2024-05-09 20:02:26,595 INFO [main.py:798]
{rank 0/128} MD step = 364500 step time: 00:00:00.352987 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:02:43,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 60.451 -31084 6625.5 -37710 -37710 0.00034288 5.7146e-05 0.00026668 5.9621e+05 2024-05-09 20:03:15,965 INFO [main.py:798]
{rank 0/128} MD step = 364600 step time: 00:00:00.343913 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:03:29,400 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 59.522 -31161 6523.7 -37685 -37685 0.00030478 -2.8573e-05 0.0003905 5.964e+05 2024-05-09 20:03:59,426 INFO [main.py:798]
{rank 0/128} MD step = 364700 step time: 00:00:00.325214 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:04:15,152 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 59.872 -31106 6562 -37668 -37668 0.00013334 0.00015239 0.00029049 5.9658e+05 2024-05-09 20:04:48,055 INFO [main.py:798]
{rank 0/128} MD step = 364800 step time: 00:00:00.281462 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:05:01,594 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 60.486 -30945 6629.4 -37575 -37575 0.00011429 0.00012382 0.0003143 5.9677e+05 2024-05-09 20:05:34,157 INFO [main.py:798]
{rank 0/128} MD step = 364900 step time: 00:00:00.269182 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:05:48,951 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 59.834 -31048 6557.9 -37606 -37606 0.00017144 0.0001381 0.00040002 5.9692e+05 2024-05-09 20:06:23,182 INFO [main.py:798]
{rank 0/128} MD step = 365000 step time: 00:00:00.270865 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:06:43,715 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 60.761 -30897 6659.5 -37556 -37556 0.00025716 0.00010239 0.00026192 5.9709e+05 2024-05-09 20:07:17,363 INFO [main.py:798]
{rank 0/128} MD step = 365100 step time: 00:00:00.272561 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:07:29,229 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 60.033 -30949 6579.7 -37528 -37528 0.00029525 0 0.00020954 5.9725e+05 2024-05-09 20:08:02,577 INFO [main.py:798]
{rank 0/128} MD step = 365200 step time: 00:00:00.273689 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:08:13,813 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 59.756 -30978 6549.4 -37527 -37527 0.00015239 0.00013334 0.00040002 5.9741e+05 2024-05-09 20:08:48,625 INFO [main.py:798]
{rank 0/128} MD step = 365300 step time: 00:00:00.285365 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:09:14,255 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 60.381 -30864 6617.8 -37482 -37482 0.00019049 9.5243e-05 0.00040955 5.9759e+05 2024-05-09 20:09:47,393 INFO [main.py:798]
{rank 0/128} MD step = 365400 step time: 00:00:00.353600 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:10:00,560 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 59.682 -31089 6541.3 -37631 -37631 0.00025716 0.00024763 0.00053336 5.9773e+05 2024-05-09 20:10:33,593 INFO [main.py:798]
{rank 0/128} MD step = 365500 step time: 00:00:00.342604 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:10:47,277 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 59.951 -30820 6570.7 -37391 -37391 3.8097e-05 -7.6195e-05 0.00027621 5.9794e+05 2024-05-09 20:11:20,433 INFO [main.py:798]
{rank 0/128} MD step = 365600 step time: 00:00:00.359617 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:11:32,861 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 59.808 -31030 6555 -37585 -37585 0.00020001 0.00015239 0.0003905 5.9807e+05 2024-05-09 20:12:02,000 INFO [main.py:798]
{rank 0/128} MD step = 365700 step time: 00:00:00.369617 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:12:14,116 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 59.278 -30970 6497 -37466 -37466 0.00019049 0 0.00038097 5.9825e+05 2024-05-09 20:12:51,258 INFO [main.py:798]
{rank 0/128} MD step = 365800 step time: 00:00:00.342661 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 20:13:05,398 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 60.392 -30775 6619 -37394 -37394 0.00034288 6.667e-05 0.00019049 5.9841e+05 2024-05-09 20:13:35,622 INFO [main.py:798]
{rank 0/128} MD step = 365900 step time: 00:00:00.282261 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:13:48,714 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 59.858 -31029 6560.5 -37589 -37589 0.00012382 0.00027621 0.00034764 5.9857e+05 2024-05-09 20:14:20,455 INFO [main.py:798]
{rank 0/128} MD step = 366000 step time: 00:00:00.321223 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:14:39,657 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 60.204 -30877 6598.5 -37475 -37475 0.00028573 5.7146e-05 0.00026668 5.9874e+05 2024-05-09 20:15:14,032 INFO [main.py:798]
{rank 0/128} MD step = 366100 step time: 00:00:00.320712 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:15:27,015 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 59.763 -30976 6550.1 -37526 -37526 0.00012382 8.5719e-05 0.00026668 5.989e+05 2024-05-09 20:16:02,811 INFO [main.py:798]
{rank 0/128} MD step = 366200 step time: 00:00:00.304876 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:16:15,272 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 60.351 -30939 6614.5 -37553 -37553 0.00019049 9.5243e-05 0.00044764 5.9908e+05 2024-05-09 20:16:46,313 INFO [main.py:798]
{rank 0/128} MD step = 366300 step time: 00:00:00.294111 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:17:00,484 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 60.48 -30833 6628.7 -37462 -37462 0.00030478 9.5243e-06 0.00030002 5.9926e+05 2024-05-09 20:17:31,065 INFO [main.py:798]
{rank 0/128} MD step = 366400 step time: 00:00:00.304597 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:17:46,853 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 60.722 -30918 6655.2 -37573 -37573 0.00019049 0.00020477 0.00029049 5.994e+05 2024-05-09 20:18:19,875 INFO [main.py:798]
{rank 0/128} MD step = 366500 step time: 00:00:00.321139 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:18:34,662 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 59.681 -31037 6541.1 -37578 -37578 0.00026668 0.00013334 0.00028573 5.9958e+05 2024-05-09 20:19:07,396 INFO [main.py:798]
{rank 0/128} MD step = 366600 step time: 00:00:00.280835 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:19:33,467 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 60.171 -30897 6594.8 -37492 -37492 0.00029525 0.00011429 0.00041907 5.9974e+05 2024-05-09 20:20:06,611 INFO [main.py:798]
{rank 0/128} MD step = 366700 step time: 00:00:00.354494 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:20:20,351 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 60.018 -30810 6578.1 -37388 -37388 6.9052e-05 -0.00015239 0.00032859 5.9994e+05 2024-05-09 20:20:52,652 INFO [main.py:798]
{rank 0/128} MD step = 366800 step time: 00:00:00.367637 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:21:05,616 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 60.366 -30948 6616.2 -37564 -37564 0.00018572 0 0.00043336 6.001e+05 2024-05-09 20:21:39,205 INFO [main.py:798]
{rank 0/128} MD step = 366900 step time: 00:00:00.351246 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:21:53,084 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 60.019 -30984 6578.2 -37563 -37563 0.00019049 -0.00019049 0.00022858 6.0026e+05 2024-05-09 20:22:23,960 INFO [main.py:798]
{rank 0/128} MD step = 367000 step time: 00:00:00.297552 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:22:40,616 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 59.519 -30993 6523.4 -37516 -37516 0.00022858 -8.0957e-05 0.00036193 6.0047e+05 2024-05-09 20:23:11,949 INFO [main.py:798]
{rank 0/128} MD step = 367100 step time: 00:00:00.328115 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:23:25,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367100 73420 59.2 -30900 6488.4 -37388 -37388 0.00022858 0.00016191 0.00047622 6.0065e+05 2024-05-09 20:23:57,807 INFO [main.py:798]
{rank 0/128} MD step = 367200 step time: 00:00:00.338614 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:24:14,667 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 59.516 -31000 6523 -37523 -37523 2.3811e-05 0.00037145 0.00032383 6.0078e+05 2024-05-09 20:24:45,438 INFO [main.py:798]
{rank 0/128} MD step = 367300 step time: 00:00:00.300374 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:25:01,100 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 58.939 -31055 6459.8 -37514 -37514 0.00019049 1.9049e-05 0.00036907 6.0097e+05 2024-05-09 20:25:39,005 INFO [main.py:798]
{rank 0/128} MD step = 367400 step time: 00:00:00.315850 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:25:52,634 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 61.232 -30817 6711.1 -37528 -37528 0.00014287 9.5243e-05 0.00032383 6.0112e+05 2024-05-09 20:26:26,700 INFO [main.py:798]
{rank 0/128} MD step = 367500 step time: 00:00:00.294357 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:26:40,659 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 59.149 -31033 6482.8 -37515 -37515 0.00011429 5.7146e-05 0.00030478 6.0131e+05 2024-05-09 20:27:11,117 INFO [main.py:798]
{rank 0/128} MD step = 367600 step time: 00:00:00.293675 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:27:30,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 60.258 -30781 6604.4 -37385 -37385 0.00022858 -6.667e-05 0.00022858 6.0149e+05 2024-05-09 20:28:04,396 INFO [main.py:798]
{rank 0/128} MD step = 367700 step time: 00:00:00.271314 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:28:16,784 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 61.113 -30714 6698.1 -37412 -37412 0.00019049 0.00014763 0.00041907 6.0168e+05 2024-05-09 20:28:48,580 INFO [main.py:798]
{rank 0/128} MD step = 367800 step time: 00:00:00.307476 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:29:02,217 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 59.592 -30833 6531.4 -37365 -37365 0.00011429 -0.00015239 0.00040955 6.0182e+05 2024-05-09 20:29:35,657 INFO [main.py:798]
{rank 0/128} MD step = 367900 step time: 00:00:00.296684 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:29:55,374 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 59.634 -30870 6535.9 -37406 -37406 0.00030478 0.00011429 0.00032383 6.0199e+05 2024-05-09 20:30:33,033 INFO [main.py:798]
{rank 0/128} MD step = 368000 step time: 00:00:00.300892 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:30:51,245 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 59.346 -31001 6504.4 -37506 -37506 0.00020954 2.8573e-05 0.00045717 6.0218e+05 2024-05-09 20:31:24,747 INFO [main.py:798]
{rank 0/128} MD step = 368100 step time: 00:00:00.362805 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:31:44,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368100 73620 59.655 -30952 6538.3 -37490 -37490 0.00030478 0.00028573 0.00026668 6.0235e+05 2024-05-09 20:32:16,344 INFO [main.py:798]
{rank 0/128} MD step = 368200 step time: 00:00:00.278999 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:32:30,812 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 60.1 -30919 6587.1 -37506 -37506 8.0957e-05 -5.7146e-05 0.00036193 6.0252e+05 2024-05-09 20:33:01,208 INFO [main.py:798]
{rank 0/128} MD step = 368300 step time: 00:00:00.278644 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:33:15,723 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 59.548 -30951 6526.6 -37478 -37478 0.00010001 0.00022382 0.00022858 6.027e+05 2024-05-09 20:33:52,942 INFO [main.py:798]
{rank 0/128} MD step = 368400 step time: 00:00:00.305840 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:34:05,962 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 59.65 -31002 6537.7 -37539 -37539 0.00019049 0.00022858 0.00041907 6.0284e+05 2024-05-09 20:34:37,691 INFO [main.py:798]
{rank 0/128} MD step = 368500 step time: 00:00:00.298191 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:34:51,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 59.92 -30877 6567.3 -37444 -37444 0.00030478 0.00021906 0.00045717 6.03e+05 2024-05-09 20:35:22,331 INFO [main.py:798]
{rank 0/128} MD step = 368600 step time: 00:00:00.307977 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:35:37,008 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 60.565 -30794 6638 -37432 -37432 3.8097e-05 -9.5243e-06 0.00030478 6.0319e+05 2024-05-09 20:36:16,010 INFO [main.py:798]
{rank 0/128} MD step = 368700 step time: 00:00:00.338203 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:36:30,450 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 60.098 -31054 6586.9 -37641 -37641 0.00017144 0.00016191 0.00024763 6.0334e+05 2024-05-09 20:37:04,917 INFO [main.py:798]
{rank 0/128} MD step = 368800 step time: 00:00:00.306480 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:37:22,856 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 59.597 -30984 6531.9 -37516 -37516 0.00034288 -0.00010477 0.00023811 6.0352e+05 2024-05-09 20:37:54,702 INFO [main.py:798]
{rank 0/128} MD step = 368900 step time: 00:00:00.326721 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:38:08,811 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 60.444 -30810 6624.8 -37435 -37435 0.00015239 -0.00015239 0.00053336 6.0371e+05 2024-05-09 20:38:41,924 INFO [main.py:798]
{rank 0/128} MD step = 369000 step time: 00:00:00.301969 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:38:58,495 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 59.705 -30792 6543.8 -37336 -37336 7.1433e-05 0 0.00034288 6.039e+05 2024-05-09 20:39:30,946 INFO [main.py:798]
{rank 0/128} MD step = 369100 step time: 00:00:00.358594 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:39:43,462 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 59.499 -30926 6521.1 -37448 -37448 0.00034288 0.00013334 0.00043812 6.0405e+05 2024-05-09 20:40:14,975 INFO [main.py:798]
{rank 0/128} MD step = 369200 step time: 00:00:00.316261 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:40:28,384 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 59.398 -30800 6510.1 -37311 -37311 0.00027621 0.00011429 0.00040002 6.0424e+05 2024-05-09 20:41:00,737 INFO [main.py:798]
{rank 0/128} MD step = 369300 step time: 00:00:00.318583 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:41:16,100 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 59.895 -30777 6564.6 -37341 -37341 0.00020954 -0.00020001 0.00038097 6.044e+05 2024-05-09 20:41:49,089 INFO [main.py:798]
{rank 0/128} MD step = 369400 step time: 00:00:00.283932 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:42:03,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369400 73880 59.542 -30884 6525.9 -37410 -37410 0.00022858 0.00015239 0.00038097 6.0458e+05 2024-05-09 20:42:35,253 INFO [main.py:798]
{rank 0/128} MD step = 369500 step time: 00:00:00.279986 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:42:51,515 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 60.123 -30858 6589.6 -37448 -37448 0.00026668 3.8097e-05 0.00043812 6.0471e+05 2024-05-09 20:43:24,989 INFO [main.py:798]
{rank 0/128} MD step = 369600 step time: 00:00:00.326421 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:43:38,095 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 60.118 -30864 6589 -37453 -37453 0.00022858 7.6195e-05 0.00030478 6.0488e+05 2024-05-09 20:44:09,058 INFO [main.py:798]
{rank 0/128} MD step = 369700 step time: 00:00:00.355702 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:44:23,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 60.273 -30825 6606 -37431 -37431 0.00019049 0.00013334 0.00029287 6.0509e+05 2024-05-09 20:44:56,283 INFO [main.py:798]
{rank 0/128} MD step = 369800 step time: 00:00:00.329100 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:45:12,375 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 60.364 -30793 6616 -37409 -37409 0.00015239 3.3335e-05 0.0004286 6.0526e+05 2024-05-09 20:45:44,113 INFO [main.py:798]
{rank 0/128} MD step = 369900 step time: 00:00:00.361180 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:45:58,181 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 59.562 -30909 6528 -37437 -37437 0.00013334 -3.8097e-05 0.00041907 6.0543e+05 2024-05-09 20:46:31,325 INFO [main.py:798]
{rank 0/128} MD step = 370000 step time: 00:00:00.349430 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:46:47,713 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 59.683 -30903 6541.3 -37444 -37444 0.00022858 -1.9049e-05 0.00038097 6.0557e+05 2024-05-09 20:47:21,190 INFO [main.py:798]
{rank 0/128} MD step = 370100 step time: 00:00:00.403079 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:47:38,179 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 59.379 -30789 6508 -37297 -37297 0.00020954 0.00023811 0.00047622 6.0581e+05 2024-05-09 20:48:10,493 INFO [main.py:798]
{rank 0/128} MD step = 370200 step time: 00:00:00.366287 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:48:26,627 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 60.894 -30750 6674 -37424 -37424 0.00028573 7.6195e-05 0.00030478 6.0594e+05 2024-05-09 20:48:54,666 INFO [main.py:798]
{rank 0/128} MD step = 370300 step time: 00:00:00.313522 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:49:20,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 60.415 -30786 6621.6 -37408 -37408 0.00023811 -0.00017144 0.00032383 6.0613e+05 2024-05-09 20:49:50,077 INFO [main.py:798]
{rank 0/128} MD step = 370400 step time: 00:00:00.313477 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:50:05,931 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 60.76 -30637 6659.3 -37296 -37296 0.00021906 -6.667e-05 0.00041907 6.0633e+05 2024-05-09 20:50:40,525 INFO [main.py:798]
{rank 0/128} MD step = 370500 step time: 00:00:00.317200 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:50:55,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 59.53 -30818 6524.6 -37342 -37342 0.00044764 0.00011429 0.00034288 6.0647e+05 2024-05-09 20:51:27,243 INFO [main.py:798]
{rank 0/128} MD step = 370600 step time: 00:00:00.341405 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:51:40,703 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 60.276 -30621 6606.3 -37227 -37227 0.00038097 -5.7146e-05 0.00034288 6.0663e+05 2024-05-09 20:52:15,885 INFO [main.py:798]
{rank 0/128} MD step = 370700 step time: 00:00:00.372325 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:52:31,373 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 59.642 -30805 6536.8 -37342 -37342 0.00020954 0.00032383 0.00049527 6.0677e+05 2024-05-09 20:53:03,249 INFO [main.py:798]
{rank 0/128} MD step = 370800 step time: 00:00:00.335520 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:53:15,665 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 60.767 -30713 6660.2 -37374 -37374 0.00017144 5.7146e-05 0.00034288 6.0694e+05 2024-05-09 20:53:46,152 INFO [main.py:798]
{rank 0/128} MD step = 370900 step time: 00:00:00.318361 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:53:58,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 59.716 -30872 6544.9 -37417 -37417 0.00022858 3.8097e-05 0.00038097 6.0713e+05 2024-05-09 20:54:31,395 INFO [main.py:798]
{rank 0/128} MD step = 371000 step time: 00:00:00.298834 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:54:49,613 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 60.827 -30661 6666.7 -37327 -37327 0.00030478 -3.8097e-05 0.00032383 6.073e+05 2024-05-09 20:55:21,326 INFO [main.py:798]
{rank 0/128} MD step = 371100 step time: 00:00:00.300938 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:55:33,759 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 60.271 -30848 6605.8 -37454 -37454 0.00022858 0.00014763 0.0003905 6.0748e+05 2024-05-09 20:56:05,851 INFO [main.py:798]
{rank 0/128} MD step = 371200 step time: 00:00:00.309027 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:56:23,129 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 60.489 -30691 6629.7 -37320 -37320 0.00010477 -0.00026668 0.0003524 6.0766e+05 2024-05-09 20:56:53,570 INFO [main.py:798]
{rank 0/128} MD step = 371300 step time: 00:00:00.331244 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:57:10,751 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 60.09 -30806 6585.9 -37392 -37392 0.00014763 -2.8573e-05 0.0003143 6.0781e+05 2024-05-09 20:57:44,342 INFO [main.py:798]
{rank 0/128} MD step = 371400 step time: 00:00:00.345189 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:57:59,350 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 59.998 -30855 6575.9 -37430 -37430 9.5243e-05 0.00015239 0.00043812 6.0798e+05 2024-05-09 20:58:30,329 INFO [main.py:798]
{rank 0/128} MD step = 371500 step time: 00:00:00.342694 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:58:44,335 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 60.017 -30816 6577.9 -37394 -37394 0.00024763 5.7146e-05 0.00038097 6.0816e+05 2024-05-09 20:59:14,358 INFO [main.py:798]
{rank 0/128} MD step = 371600 step time: 00:00:00.277747 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:59:28,526 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 59.993 -30850 6575.3 -37426 -37426 0.00017144 0.00012858 0.00034288 6.0837e+05 2024-05-09 21:00:14,935 INFO [main.py:798]
{rank 0/128} MD step = 371700 step time: 00:00:00.353157 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:00:31,287 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 59.216 -30950 6490.2 -37441 -37441 0.00024763 3.8097e-05 0.00046193 6.0852e+05 2024-05-09 21:01:03,306 INFO [main.py:798]
{rank 0/128} MD step = 371800 step time: 00:00:00.314810 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:01:22,999 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 60.047 -30788 6581.2 -37369 -37369 0.00030478 0.00020477 0.00028097 6.0873e+05 2024-05-09 21:01:55,703 INFO [main.py:798]
{rank 0/128} MD step = 371900 step time: 00:00:00.311324 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:02:10,901 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 59.59 -30852 6531.2 -37383 -37383 7.6195e-05 0.00013334 0.00038097 6.0889e+05 2024-05-09 21:02:47,143 INFO [main.py:798]
{rank 0/128} MD step = 372000 step time: 00:00:00.279803 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:03:03,530 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 59.597 -30881 6531.9 -37413 -37413 9.5243e-05 3.8097e-05 0.00045241 6.0909e+05 2024-05-09 21:03:37,065 INFO [main.py:798]
{rank 0/128} MD step = 372100 step time: 00:00:00.275776 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:03:56,202 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 59.981 -30705 6573.9 -37279 -37279 0.00019049 -0.00016191 0.00043812 6.0925e+05 2024-05-09 21:04:28,819 INFO [main.py:798]
{rank 0/128} MD step = 372200 step time: 00:00:00.310449 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:04:44,346 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 59.069 -30982 6474 -37456 -37456 0.00022858 2.8573e-05 0.00034288 6.094e+05 2024-05-09 21:05:19,301 INFO [main.py:798]
{rank 0/128} MD step = 372300 step time: 00:00:00.351420 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:05:32,805 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 60.122 -30854 6589.4 -37444 -37444 0.00019049 0.00020954 0.00026668 6.0954e+05 2024-05-09 21:06:01,960 INFO [main.py:798]
{rank 0/128} MD step = 372400 step time: 00:00:00.308582 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:06:16,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372400 74480 59.446 -30849 6515.4 -37364 -37364 0.00017144 0.00017144 0.00055241 6.0972e+05 2024-05-09 21:06:49,946 INFO [main.py:798]
{rank 0/128} MD step = 372500 step time: 00:00:00.363012 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:07:04,944 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 59.981 -30831 6574 -37405 -37405 0.00030478 2.8573e-05 0.00055241 6.0992e+05 2024-05-09 21:07:38,225 INFO [main.py:798]
{rank 0/128} MD step = 372600 step time: 00:00:00.400914 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:07:53,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 58.903 -30965 6455.8 -37421 -37421 0.00026192 8.5719e-05 0.00044764 6.1011e+05 2024-05-09 21:08:26,249 INFO [main.py:798]
{rank 0/128} MD step = 372700 step time: 00:00:00.334213 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:08:41,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 60.874 -30733 6671.9 -37405 -37405 0.00029525 0.00013334 0.00030478 6.1027e+05 2024-05-09 21:09:12,099 INFO [main.py:798]
{rank 0/128} MD step = 372800 step time: 00:00:00.358202 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:09:26,900 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 59.999 -30856 6575.9 -37432 -37432 0.00018096 0.00011429 0.00023811 6.1045e+05 2024-05-09 21:10:00,376 INFO [main.py:798]
{rank 0/128} MD step = 372900 step time: 00:00:00.353744 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:10:15,852 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 59.948 -30733 6570.4 -37304 -37304 0.00015239 -0.00015239 0.00038097 6.1066e+05 2024-05-09 21:10:48,642 INFO [main.py:798]
{rank 0/128} MD step = 373000 step time: 00:00:00.369226 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:11:03,087 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 60.039 -30780 6580.4 -37360 -37360 0.00010477 -0.00030478 0.00030478 6.1082e+05 2024-05-09 21:11:33,076 INFO [main.py:798]
{rank 0/128} MD step = 373100 step time: 00:00:00.337855 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:11:46,618 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 60.625 -30669 6644.5 -37313 -37313 0.00019049 0.00019525 0.00036193 6.1096e+05 2024-05-09 21:12:14,676 INFO [main.py:798]
{rank 0/128} MD step = 373200 step time: 00:00:00.270018 Performance: 35.153 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:12:32,713 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 59.863 -30681 6561.1 -37242 -37242 0.00024763 0.00015239 0.00019049 6.1117e+05 2024-05-09 21:13:02,510 INFO [main.py:798]
{rank 0/128} MD step = 373300 step time: 00:00:00.275427 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:13:15,967 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 60.262 -30733 6604.8 -37338 -37338 0.00016668 9.5243e-05 0.00040002 6.1131e+05 2024-05-09 21:13:54,338 INFO [main.py:798]
{rank 0/128} MD step = 373400 step time: 00:00:00.256102 Performance: 35.153 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:14:09,442 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 59.158 -30834 6483.8 -37317 -37317 0.00030478 0.00014287 0.00047622 6.115e+05 2024-05-09 21:14:43,398 INFO [main.py:798]
{rank 0/128} MD step = 373500 step time: 00:00:00.271197 Performance: 35.153 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:14:58,581 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 60.125 -30896 6589.8 -37486 -37486 0.00011429 0.00019049 0.00045717 6.1165e+05 2024-05-09 21:15:32,338 INFO [main.py:798]
{rank 0/128} MD step = 373600 step time: 00:00:00.275812 Performance: 35.153 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:15:44,429 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 60.051 -30750 6581.7 -37331 -37331 0.00026668 -7.6195e-05 0.00053336 6.1185e+05 2024-05-09 21:16:17,472 INFO [main.py:798]
{rank 0/128} MD step = 373700 step time: 00:00:00.292999 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:16:34,956 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 59.806 -30722 6554.8 -37277 -37277 0.00019049 0.00013334 0.00049527 6.1205e+05 2024-05-09 21:17:07,548 INFO [main.py:798]
{rank 0/128} MD step = 373800 step time: 00:00:00.350876 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:17:23,293 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 59.445 -30864 6515.2 -37379 -37379 0.0003524 0.00010477 0.0003905 6.1219e+05 2024-05-09 21:17:56,048 INFO [main.py:798]
{rank 0/128} MD step = 373900 step time: 00:00:00.302674 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:18:10,214 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 60.355 -30728 6615 -37343 -37343 0.00017144 4.7622e-05 0.00043812 6.1236e+05 2024-05-09 21:18:43,717 INFO [main.py:798]
{rank 0/128} MD step = 374000 step time: 00:00:00.361929 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:19:02,218 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 60.787 -30590 6662.3 -37252 -37252 0.00043812 -0.00013334 0.00028573 6.1252e+05 2024-05-09 21:19:36,519 INFO [main.py:798]
{rank 0/128} MD step = 374100 step time: 00:00:00.309281 Performance: 35.153 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:19:50,507 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 60.76 -30653 6659.4 -37312 -37312 0.00023811 -9.5243e-05 0.00038097 6.127e+05 2024-05-09 21:20:23,776 INFO [main.py:798]
{rank 0/128} MD step = 374200 step time: 00:00:00.355987 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:20:32,332 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 60.376 -30824 6617.3 -37441 -37441 0.00020954 0.00012382 0.00041907 6.1285e+05 2024-05-09 21:21:10,857 INFO [main.py:798]
{rank 0/128} MD step = 374300 step time: 00:00:00.289606 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:21:26,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374300 74860 60.312 -30848 6610.2 -37458 -37458 0.00034288 0.00024525 0.00034288 6.1302e+05 2024-05-09 21:21:57,122 INFO [main.py:798]
{rank 0/128} MD step = 374400 step time: 00:00:00.283332 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:22:14,079 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 60.293 -30805 6608.2 -37413 -37413 0.00028573 0.00026668 0.00034288 6.1318e+05 2024-05-09 21:22:47,306 INFO [main.py:798]
{rank 0/128} MD step = 374500 step time: 00:00:00.361408 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:23:02,468 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 59.669 -30723 6539.8 -37263 -37263 0.00028097 -9.5243e-05 0.00038097 6.1339e+05 2024-05-09 21:23:37,889 INFO [main.py:798]
{rank 0/128} MD step = 374600 step time: 00:00:00.338014 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:23:52,235 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 61.092 -30727 6695.7 -37423 -37423 0.00030478 0.00032383 0.00041907 6.1352e+05 2024-05-09 21:24:23,530 INFO [main.py:798]
{rank 0/128} MD step = 374700 step time: 00:00:00.357491 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:24:36,371 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 59.099 -30826 6477.3 -37304 -37304 0.00026668 -3.8097e-05 0.00036193 6.137e+05 2024-05-09 21:25:09,392 INFO [main.py:798]
{rank 0/128} MD step = 374800 step time: 00:00:00.395468 Performance: 35.156 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:25:22,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 59.907 -30924 6565.9 -37490 -37490 0.00011429 1.9049e-05 0.00030478 6.1384e+05 2024-05-09 21:25:57,972 INFO [main.py:798]
{rank 0/128} MD step = 374900 step time: 00:00:00.358388 Performance: 35.156 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:26:11,403 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 60.23 -30795 6601.3 -37397 -37397 0 0.00017144 0.00053336 6.1403e+05 2024-05-09 21:26:44,412 INFO [main.py:798]
{rank 0/128} MD step = 375000 step time: 00:00:00.363031 Performance: 35.156 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:27:00,863 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 60.179 -30790 6595.7 -37386 -37386 3.8097e-05 0.00021906 0.00043098 6.1423e+05 2024-05-09 21:27:38,490 INFO [main.py:798]
{rank 0/128} MD step = 375100 step time: 00:00:00.331815 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:27:55,161 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 61.486 -30638 6739 -37377 -37377 0.00030478 -0.00011429 0.00045717 6.1439e+05 2024-05-09 21:28:28,625 INFO [main.py:798]
{rank 0/128} MD step = 375200 step time: 00:00:00.387863 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:28:41,644 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 59.791 -30735 6553.2 -37288 -37288 0.00023811 -9.5243e-06 0.00038097 6.1458e+05 2024-05-09 21:29:20,297 INFO [main.py:798]
{rank 0/128} MD step = 375300 step time: 00:00:00.356666 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:29:36,140 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 60.297 -30800 6608.7 -37408 -37408 0.00019049 0.00022858 0.00022858 6.1476e+05 2024-05-09 21:30:06,628 INFO [main.py:798]
{rank 0/128} MD step = 375400 step time: 00:00:00.351422 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:30:28,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375400 75080 59.977 -30713 6573.6 -37287 -37287 0.00020954 0.00013334 0.00034288 6.1494e+05 2024-05-09 21:30:59,394 INFO [main.py:798]
{rank 0/128} MD step = 375500 step time: 00:00:00.326927 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:31:09,915 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 59.704 -30853 6543.6 -37397 -37397 0.00011429 0.00024763 0.00044764 6.1507e+05 2024-05-09 21:31:43,711 INFO [main.py:798]
{rank 0/128} MD step = 375600 step time: 00:00:00.355410 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:31:56,595 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 59.899 -30779 6565 -37344 -37344 0.00011429 0.00024763 0.00027621 6.1526e+05 2024-05-09 21:32:29,312 INFO [main.py:798]
{rank 0/128} MD step = 375700 step time: 00:00:00.313255 Performance: 35.156 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 21:32:43,684 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 59.873 -30775 6562.1 -37337 -37337 0.00029525 0.00013334 0.00040955 6.154e+05 2024-05-09 21:33:14,141 INFO [main.py:798]
{rank 0/128} MD step = 375800 step time: 00:00:00.333467 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:33:25,454 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 59.457 -30849 6516.5 -37366 -37366 7.6195e-05 7.6195e-05 0.0004286 6.1556e+05 2024-05-09 21:33:58,773 INFO [main.py:798]
{rank 0/128} MD step = 375900 step time: 00:00:00.358253 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:34:14,449 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 59.882 -30793 6563.1 -37356 -37356 0.00019525 -5.7146e-05 0.00038097 6.1574e+05 2024-05-09 21:34:47,131 INFO [main.py:798]
{rank 0/128} MD step = 376000 step time: 00:00:00.343268 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:35:01,094 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 60.017 -30795 6578 -37373 -37373 0.00028573 0 0.00047622 6.1588e+05 2024-05-09 21:35:31,719 INFO [main.py:798]
{rank 0/128} MD step = 376100 step time: 00:00:00.299693 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:35:47,103 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 60.068 -30801 6583.6 -37384 -37384 0.00014287 7.6195e-05 0.00030478 6.1605e+05 2024-05-09 21:36:24,405 INFO [main.py:798]
{rank 0/128} MD step = 376200 step time: 00:00:00.269636 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:36:39,958 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 59.959 -30852 6571.6 -37424 -37424 0.00017144 0.00022858 0.00057146 6.1622e+05 2024-05-09 21:37:11,280 INFO [main.py:798]
{rank 0/128} MD step = 376300 step time: 00:00:00.275975 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:37:29,255 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 59.93 -30721 6568.4 -37290 -37290 5.7146e-05 -0.00016191 0.00020954 6.1638e+05 2024-05-09 21:38:03,478 INFO [main.py:798]
{rank 0/128} MD step = 376400 step time: 00:00:00.285729 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:38:22,160 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 60.163 -30828 6594 -37422 -37422 0.00014287 0.00011429 0.00038097 6.1655e+05 2024-05-09 21:38:54,798 INFO [main.py:798]
{rank 0/128} MD step = 376500 step time: 00:00:00.334329 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:39:07,588 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 60.936 -30779 6678.7 -37457 -37457 -0.0001381 9.5243e-06 0.00053336 6.1673e+05 2024-05-09 21:39:40,138 INFO [main.py:798]
{rank 0/128} MD step = 376600 step time: 00:00:00.295614 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:39:59,945 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 60.74 -30722 6657.2 -37379 -37379 0.00023811 3.8097e-05 0.00041907 6.1693e+05 2024-05-09 21:40:37,698 INFO [main.py:798]
{rank 0/128} MD step = 376700 step time: 00:00:00.343043 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:40:52,656 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 61.111 -30679 6697.9 -37377 -37377 0.00022858 9.5243e-06 0.00040002 6.1706e+05 2024-05-09 21:41:24,971 INFO [main.py:798]
{rank 0/128} MD step = 376800 step time: 00:00:00.353978 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:41:37,105 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 59.684 -30839 6541.5 -37380 -37380 0.00026668 0.00026668 0.00045717 6.1721e+05 2024-05-09 21:42:11,994 INFO [main.py:798]
{rank 0/128} MD step = 376900 step time: 00:00:00.361147 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:42:26,121 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 60.522 -30832 6633.3 -37465 -37465 0.00021906 0.00015239 0.00045717 6.1739e+05 2024-05-09 21:42:59,131 INFO [main.py:798]
{rank 0/128} MD step = 377000 step time: 00:00:00.300541 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:43:14,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 59.916 -30811 6566.8 -37378 -37378 0.00015239 0.00010001 0.00043812 6.1755e+05 2024-05-09 21:43:45,117 INFO [main.py:798]
{rank 0/128} MD step = 377100 step time: 00:00:00.338843 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:43:56,622 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 59.645 -30760 6537.2 -37297 -37297 0.00022858 0.00017144 0.00030478 6.1772e+05 2024-05-09 21:44:30,151 INFO [main.py:798]
{rank 0/128} MD step = 377200 step time: 00:00:00.284815 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:44:45,910 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 60.066 -30847 6583.3 -37430 -37430 0.00011429 0 0.0003524 6.1789e+05 2024-05-09 21:45:20,558 INFO [main.py:798]
{rank 0/128} MD step = 377300 step time: 00:00:00.310217 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:45:33,336 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 60.216 -30773 6599.8 -37373 -37373 7.6195e-05 2.8573e-05 0.00019049 6.1806e+05 2024-05-09 21:46:09,758 INFO [main.py:798]
{rank 0/128} MD step = 377400 step time: 00:00:00.370169 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:46:32,855 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 60.511 -30872 6632.1 -37505 -37505 2.3811e-05 0.00017144 0.00029049 6.1818e+05 2024-05-09 21:47:07,671 INFO [main.py:798]
{rank 0/128} MD step = 377500 step time: 00:00:00.335760 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:47:21,887 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 58.838 -30995 6448.7 -37443 -37443 0.00026668 0.00011429 0.00042383 6.1836e+05 2024-05-09 21:47:55,552 INFO [main.py:798]
{rank 0/128} MD step = 377600 step time: 00:00:00.367510 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:48:08,497 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 59.258 -30919 6494.8 -37413 -37413 0.00017144 0.00020001 0.00027621 6.1857e+05 2024-05-09 21:48:43,597 INFO [main.py:798]
{rank 0/128} MD step = 377700 step time: 00:00:00.341597 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:48:59,131 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 59.619 -31089 6534.4 -37623 -37623 0.00017144 0.00011429 0.0003143 6.1873e+05 2024-05-09 21:49:27,478 INFO [main.py:798]
{rank 0/128} MD step = 377800 step time: 00:00:00.332031 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:49:40,760 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 59.757 -30948 6549.4 -37497 -37497 0.00040002 0.00022858 0.00038097 6.1891e+05 2024-05-09 21:50:12,742 INFO [main.py:798]
{rank 0/128} MD step = 377900 step time: 00:00:00.394259 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:50:25,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 59.624 -30867 6534.8 -37402 -37402 0.00025478 -0.00012382 0.00040002 6.191e+05 2024-05-09 21:50:56,790 INFO [main.py:798]
{rank 0/128} MD step = 378000 step time: 00:00:00.340351 Performance: 35.160 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:51:09,496 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 60.187 -30897 6596.6 -37494 -37494 0.00019049 7.6195e-05 0.00041907 6.1929e+05 2024-05-09 21:51:40,445 INFO [main.py:798]
{rank 0/128} MD step = 378100 step time: 00:00:00.366052 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:51:58,321 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 60.259 -30817 6604.4 -37421 -37421 0.00019049 -0.00020954 0.00028573 6.1947e+05 2024-05-09 21:52:28,496 INFO [main.py:798]
{rank 0/128} MD step = 378200 step time: 00:00:00.289775 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:52:42,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 60.227 -30864 6600.9 -37465 -37465 0.00020001 0 0.00032383 6.196e+05 2024-05-09 21:53:16,031 INFO [main.py:798]
{rank 0/128} MD step = 378300 step time: 00:00:00.269346 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:53:30,480 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 59.87 -30835 6561.9 -37397 -37397 0.00020954 -4.7622e-05 0.00030478 6.1981e+05 2024-05-09 21:54:03,713 INFO [main.py:798]
{rank 0/128} MD step = 378400 step time: 00:00:00.292694 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:54:16,482 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 60.241 -30869 6602.5 -37472 -37472 0.00020954 -6.1908e-05 0.00030478 6.1997e+05 2024-05-09 21:54:48,057 INFO [main.py:798]
{rank 0/128} MD step = 378500 step time: 00:00:00.264986 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:55:01,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 59.28 -30853 6497.2 -37350 -37350 0.00017144 5.7146e-05 0.00043812 6.2015e+05 2024-05-09 21:55:35,229 INFO [main.py:798]
{rank 0/128} MD step = 378600 step time: 00:00:00.304744 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:55:48,812 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 59.232 -30904 6491.9 -37396 -37396 0.00030002 -0.00013334 0.00026668 6.2031e+05 2024-05-09 21:56:23,645 INFO [main.py:798]
{rank 0/128} MD step = 378700 step time: 00:00:00.357381 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:56:38,063 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 60.388 -30751 6618.6 -37370 -37370 0.00023811 7.6195e-05 0.00041907 6.2049e+05 2024-05-09 21:57:12,161 INFO [main.py:798]
{rank 0/128} MD step = 378800 step time: 00:00:00.330374 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:57:25,847 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 60.081 -30908 6585 -37493 -37493 0.00015239 0.00020954 0.00015239 6.2065e+05 2024-05-09 21:57:58,347 INFO [main.py:798]
{rank 0/128} MD step = 378900 step time: 00:00:00.314688 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:58:14,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 59.987 -30783 6574.6 -37357 -37357 0.00020954 -7.6195e-05 0.00038097 6.2085e+05 2024-05-09 21:58:50,911 INFO [main.py:798]
{rank 0/128} MD step = 379000 step time: 00:00:00.311728 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:59:03,334 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 59.893 -30854 6564.3 -37418 -37418 0.00015239 0.00028573 0.00040955 6.21e+05 2024-05-09 21:59:35,566 INFO [main.py:798]
{rank 0/128} MD step = 379100 step time: 00:00:00.297831 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 21:59:48,517 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 59.344 -30886 6504.2 -37390 -37390 0.00019049 0.00019049 0.00027621 6.212e+05 2024-05-09 22:00:27,832 INFO [main.py:798]
{rank 0/128} MD step = 379200 step time: 00:00:00.341625 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 22:00:41,575 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 60.209 -30770 6599 -37369 -37369 0.00028573 9.5243e-05 0.00043812 6.2135e+05 2024-05-09 22:01:16,209 INFO [main.py:798]
{rank 0/128} MD step = 379300 step time: 00:00:00.280765 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 22:01:28,229 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 60.091 -30781 6586 -37367 -37367 0.00027621 -5.7146e-05 0.00028097 6.2153e+05 2024-05-09 22:02:00,691 INFO [main.py:798]
{rank 0/128} MD step = 379400 step time: 00:00:00.324683 Performance: 35.165 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:02:16,207 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 59.764 -30816 6550.3 -37366 -37366 0.00011429 0.00016191 0.00047622 6.2168e+05 2024-05-09 22:02:46,511 INFO [main.py:798]
{rank 0/128} MD step = 379500 step time: 00:00:00.324887 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:03:00,916 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 60.458 -30827 6626.3 -37453 -37453 0.00034288 5.7146e-05 0.0003524 6.2184e+05 2024-05-09 22:03:35,631 INFO [main.py:798]
{rank 0/128} MD step = 379600 step time: 00:00:00.303090 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:03:49,516 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 59.976 -30939 6573.5 -37512 -37512 0.00015239 -0.00011429 0.00021906 6.2199e+05 2024-05-09 22:04:21,910 INFO [main.py:798]
{rank 0/128} MD step = 379700 step time: 00:00:00.294843 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:04:34,556 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 60.567 -30822 6638.2 -37461 -37461 9.5243e-05 -7.6195e-05 0.00030478 6.2216e+05 2024-05-09 22:05:09,698 INFO [main.py:798]
{rank 0/128} MD step = 379800 step time: 00:00:00.400262 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:05:20,359 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 59.737 -30882 6547.3 -37430 -37430 0.00022858 1.9049e-05 0.00040002 6.2233e+05 2024-05-09 22:05:52,380 INFO [main.py:798]
{rank 0/128} MD step = 379900 step time: 00:00:00.337025 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:06:05,021 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 59.452 -30804 6516 -37320 -37320 0 0.00015239 0.00020954 6.2249e+05 2024-05-09 22:06:37,242 INFO [main.py:798]
{rank 0/128} MD step = 380000 step time: 00:00:00.332772 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:06:54,353 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 60.111 -30882 6588.2 -37470 -37470 0.00019049 -5.7146e-05 0.0004905 6.2264e+05 2024-05-09 22:07:27,552 INFO [main.py:798]
{rank 0/128} MD step = 380100 step time: 00:00:00.296489 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:07:36,143 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 60.365 -30713 6616.1 -37329 -37329 0.00026668 -9.5243e-05 0.00032383 6.2281e+05 2024-05-09 22:08:13,524 INFO [main.py:798]
{rank 0/128} MD step = 380200 step time: 00:00:00.363788 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:08:27,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 60.398 -30724 6619.7 -37343 -37343 0.00016191 7.6195e-05 0.00034288 6.2299e+05 2024-05-09 22:09:01,312 INFO [main.py:798]
{rank 0/128} MD step = 380300 step time: 00:00:00.287131 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:09:16,217 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 60.177 -30809 6595.5 -37404 -37404 0.00023811 -7.6195e-05 0.00032383 6.2315e+05 2024-05-09 22:09:50,132 INFO [main.py:798]
{rank 0/128} MD step = 380400 step time: 00:00:00.294681 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:10:04,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380400 76080 60.681 -30600 6650.7 -37251 -37251 0.00015239 -7.6195e-05 0.00038097 6.2337e+05 2024-05-09 22:10:44,368 INFO [main.py:798]
{rank 0/128} MD step = 380500 step time: 00:00:00.350876 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:11:12,558 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 60.845 -30709 6668.7 -37378 -37378 0.00019049 -0.00015239 0.00036193 6.2349e+05 2024-05-09 22:11:45,144 INFO [main.py:798]
{rank 0/128} MD step = 380600 step time: 00:00:00.299607 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:11:58,690 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 59.385 -30851 6508.7 -37360 -37360 0.00022858 1.9049e-05 0.00020001 6.2367e+05 2024-05-09 22:12:34,844 INFO [main.py:798]
{rank 0/128} MD step = 380700 step time: 00:00:00.307829 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:12:52,387 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 59.245 -30840 6493.4 -37333 -37333 0.00023811 0.00024763 0.00049527 6.2384e+05 2024-05-09 22:13:24,259 INFO [main.py:798]
{rank 0/128} MD step = 380800 step time: 00:00:00.318712 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:13:39,095 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 59.674 -31034 6540.3 -37575 -37575 5.7146e-05 0.00026668 0.0003905 6.2397e+05 2024-05-09 22:14:12,417 INFO [main.py:798]
{rank 0/128} MD step = 380900 step time: 00:00:00.385549 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:14:34,326 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 59.224 -30964 6491.1 -37455 -37455 0.00020001 -0.00019049 0.00037621 6.2416e+05 2024-05-09 22:15:07,335 INFO [main.py:798]
{rank 0/128} MD step = 381000 step time: 00:00:00.352034 Performance: 35.165 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:15:20,940 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 60.665 -30744 6649 -37393 -37393 0.00030478 0 0.00034288 6.2433e+05 2024-05-09 22:15:57,452 INFO [main.py:798]
{rank 0/128} MD step = 381100 step time: 00:00:00.410800 Performance: 35.165 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 22:16:12,177 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 59.788 -30757 6552.8 -37310 -37310 0.00020001 0.00015239 0.00041907 6.2452e+05 2024-05-09 22:16:41,241 INFO [main.py:798]
{rank 0/128} MD step = 381200 step time: 00:00:00.350763 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:16:52,651 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 59.381 -30818 6508.2 -37327 -37327 0.00022858 -9.5243e-05 0.00017144 6.2467e+05 2024-05-09 22:17:22,568 INFO [main.py:798]
{rank 0/128} MD step = 381300 step time: 00:00:00.308440 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:17:38,650 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 59.935 -30910 6568.9 -37479 -37479 0.00014287 3.8097e-05 0.00049527 6.2482e+05 2024-05-09 22:18:10,763 INFO [main.py:798]
{rank 0/128} MD step = 381400 step time: 00:00:00.341418 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:18:24,054 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 59.969 -30852 6572.7 -37425 -37425 5.7146e-05 0.00019049 0.00041907 6.2505e+05 2024-05-09 22:18:55,854 INFO [main.py:798]
{rank 0/128} MD step = 381500 step time: 00:00:00.364597 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:19:10,086 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 60.846 -30698 6668.8 -37367 -37367 0.00028573 8.5719e-05 0.00043812 6.2522e+05 2024-05-09 22:19:43,043 INFO [main.py:798]
{rank 0/128} MD step = 381600 step time: 00:00:00.259998 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:19:57,354 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 59.623 -30832 6534.7 -37367 -37367 0.00019049 0.00028573 0.00038097 6.2539e+05 2024-05-09 22:20:29,532 INFO [main.py:798]
{rank 0/128} MD step = 381700 step time: 00:00:00.250690 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:20:43,940 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 59.957 -30915 6571.3 -37486 -37486 7.6195e-05 0.00012858 0.00045479 6.2555e+05 2024-05-09 22:21:19,214 INFO [main.py:798]
{rank 0/128} MD step = 381800 step time: 00:00:00.290562 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:21:32,174 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 60.005 -30904 6576.6 -37481 -37481 0.00020954 0.00017144 0.0003143 6.2573e+05 2024-05-09 22:22:06,030 INFO [main.py:798]
{rank 0/128} MD step = 381900 step time: 00:00:00.264822 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:22:23,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 59.776 -30733 6551.6 -37285 -37285 0.00026668 -7.6195e-05 0.00045717 6.2592e+05 2024-05-09 22:23:01,668 INFO [main.py:798]
{rank 0/128} MD step = 382000 step time: 00:00:00.307610 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:23:16,228 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 59.674 -30823 6540.3 -37363 -37363 7.6195e-05 3.8097e-05 0.00028573 6.2608e+05 2024-05-09 22:23:48,954 INFO [main.py:798]
{rank 0/128} MD step = 382100 step time: 00:00:00.298618 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:24:07,293 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 59.909 -30810 6566.1 -37376 -37376 -4.7622e-05 -4.7622e-06 0.00041907 6.2625e+05 2024-05-09 22:24:41,993 INFO [main.py:798]
{rank 0/128} MD step = 382200 step time: 00:00:00.321882 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:24:56,334 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 60.604 -30658 6642.3 -37300 -37300 3.8097e-05 0.00022858 0.00022858 6.264e+05 2024-05-09 22:25:28,496 INFO [main.py:798]
{rank 0/128} MD step = 382300 step time: 00:00:00.310593 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:25:40,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 59.45 -30817 6515.8 -37332 -37332 0.00022858 0 0.00015239 6.2658e+05 2024-05-09 22:26:17,686 INFO [main.py:798]
{rank 0/128} MD step = 382400 step time: 00:00:00.385274 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:26:34,639 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 59.398 -30839 6510.1 -37349 -37349 0.00019049 0.00015239 0.00041907 6.2679e+05 2024-05-09 22:27:03,247 INFO [main.py:798]
{rank 0/128} MD step = 382500 step time: 00:00:00.328470 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:27:16,456 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 59.598 -30707 6532.1 -37239 -37239 0.00016191 -5.7146e-05 0.00034288 6.2697e+05 2024-05-09 22:27:47,958 INFO [main.py:798]
{rank 0/128} MD step = 382600 step time: 00:00:00.380533 Performance: 35.170 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:28:00,828 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 58.814 -30946 6446 -37393 -37393 0.00016191 0.00011429 0.0003905 6.2712e+05 2024-05-09 22:28:34,620 INFO [main.py:798]
{rank 0/128} MD step = 382700 step time: 00:00:00.252500 Performance: 35.170 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:29:11,178 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 59.856 -30766 6560.3 -37326 -37326 0.00022858 -0.00015239 0.00028573 6.2728e+05 2024-05-09 22:29:40,160 INFO [main.py:798]
{rank 0/128} MD step = 382800 step time: 00:00:00.379772 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:29:54,341 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 60.623 -30657 6644.4 -37301 -37301 0.00026668 3.8097e-05 0.00034288 6.2748e+05 2024-05-09 22:30:27,194 INFO [main.py:798]
{rank 0/128} MD step = 382900 step time: 00:00:00.284247 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:30:41,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382900 76580 60.838 -30605 6667.9 -37273 -37273 7.6195e-05 -3.8097e-05 0.0004286 6.2768e+05 2024-05-09 22:31:12,886 INFO [main.py:798]
{rank 0/128} MD step = 383000 step time: 00:00:00.268627 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:31:27,185 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 59.729 -30968 6546.4 -37514 -37514 0.00026668 0.00017144 0.00024763 6.278e+05 2024-05-09 22:32:00,660 INFO [main.py:798]
{rank 0/128} MD step = 383100 step time: 00:00:00.300359 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:32:19,069 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 60.108 -30765 6587.9 -37353 -37353 0.00026668 -3.8097e-05 0.00038097 6.2801e+05 2024-05-09 22:32:53,973 INFO [main.py:798]
{rank 0/128} MD step = 383200 step time: 00:00:00.373474 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:33:16,923 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 60.005 -30819 6576.6 -37395 -37395 7.6195e-05 0.00026668 0.00038097 6.2816e+05 2024-05-09 22:33:52,961 INFO [main.py:798]
{rank 0/128} MD step = 383300 step time: 00:00:00.325881 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:34:04,782 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 60.3 -30760 6609 -37369 -37369 0.00032383 -0.00019049 0.00038097 6.2835e+05 2024-05-09 22:34:31,967 INFO [main.py:798]
{rank 0/128} MD step = 383400 step time: 00:00:00.283159 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:34:45,446 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 59.476 -30918 6518.7 -37437 -37437 0.00027621 7.6195e-05 0.00032383 6.2853e+05 2024-05-09 22:35:16,460 INFO [main.py:798]
{rank 0/128} MD step = 383500 step time: 00:00:00.348036 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:35:31,957 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 59.83 -30870 6557.5 -37428 -37428 0.00010477 0.00016191 0.00029525 6.287e+05 2024-05-09 22:36:04,615 INFO [main.py:798]
{rank 0/128} MD step = 383600 step time: 00:00:00.301977 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:36:18,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 59.654 -30911 6538.1 -37449 -37449 0.00017144 -3.8097e-05 0.00025716 6.289e+05 2024-05-09 22:36:55,195 INFO [main.py:798]
{rank 0/128} MD step = 383700 step time: 00:00:00.317795 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:37:19,850 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 60.375 -30750 6617.2 -37367 -37367 0.00014287 0.00011429 0.00047622 6.2907e+05 2024-05-09 22:37:51,222 INFO [main.py:798]
{rank 0/128} MD step = 383800 step time: 00:00:00.292137 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:38:05,239 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 60.254 -30775 6603.9 -37379 -37379 7.6195e-05 0 0.00024763 6.2923e+05 2024-05-09 22:38:36,411 INFO [main.py:798]
{rank 0/128} MD step = 383900 step time: 00:00:00.291065 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:38:49,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 60.364 -30694 6616 -37310 -37310 0.00026192 0.00018096 0.00030478 6.2941e+05 2024-05-09 22:39:24,922 INFO [main.py:798]
{rank 0/128} MD step = 384000 step time: 00:00:00.277819 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:39:47,865 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 59.697 -30711 6542.9 -37254 -37254 0.00025716 0.00020001 0.00030478 6.2958e+05 2024-05-09 22:40:22,498 INFO [main.py:798]
{rank 0/128} MD step = 384100 step time: 00:00:00.307439 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:40:32,754 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 60.773 -30624 6660.8 -37285 -37285 0.00019525 8.0957e-05 0.00049527 6.2978e+05 2024-05-09 22:41:08,427 INFO [main.py:798]
{rank 0/128} MD step = 384200 step time: 00:00:00.307456 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:41:21,806 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 58.941 -30845 6460.1 -37305 -37305 0.00017144 3.8097e-05 0.00038097 6.2993e+05 2024-05-09 22:41:56,397 INFO [main.py:798]
{rank 0/128} MD step = 384300 step time: 00:00:00.326917 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:42:12,988 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 60.531 -30588 6634.3 -37223 -37223 0.00024763 0.00016191 0.00030478 6.3013e+05 2024-05-09 22:42:47,145 INFO [main.py:798]
{rank 0/128} MD step = 384400 step time: 00:00:00.293742 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:42:59,466 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 59.658 -30778 6538.6 -37316 -37316 0.00025716 1.9049e-05 0.00027621 6.3028e+05 2024-05-09 22:43:35,097 INFO [main.py:798]
{rank 0/128} MD step = 384500 step time: 00:00:00.287643 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:43:49,958 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 60.704 -30699 6653.3 -37352 -37352 0.00019049 -0.00022858 0.00047146 6.3047e+05 2024-05-09 22:44:22,340 INFO [main.py:798]
{rank 0/128} MD step = 384600 step time: 00:00:00.283350 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:44:36,079 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 60.383 -30645 6618 -37263 -37263 0.00024763 0.00015239 0.00047146 6.3063e+05 2024-05-09 22:45:06,977 INFO [main.py:798]
{rank 0/128} MD step = 384700 step time: 00:00:00.326949 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:45:23,671 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 59.371 -30856 6507.1 -37363 -37363 0.0003143 -3.8097e-05 0.00024763 6.3078e+05 2024-05-09 22:45:58,106 INFO [main.py:798]
{rank 0/128} MD step = 384800 step time: 00:00:00.351083 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:46:24,858 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 58.925 -30933 6458.3 -37391 -37391 0.00025716 7.6195e-05 0.00036193 6.3096e+05 2024-05-09 22:46:57,815 INFO [main.py:798]
{rank 0/128} MD step = 384900 step time: 00:00:00.380621 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:47:15,546 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 59.805 -30819 6554.7 -37374 -37374 0.00017144 0.00013334 0.00022858 6.3114e+05 2024-05-09 22:47:47,958 INFO [main.py:798]
{rank 0/128} MD step = 385000 step time: 00:00:00.357368 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:48:02,125 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 59.063 -30925 6473.3 -37398 -37398 0.00022858 0.00011429 0.0002143 6.3133e+05 2024-05-09 22:48:36,505 INFO [main.py:798]
{rank 0/128} MD step = 385100 step time: 00:00:00.372700 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:48:51,301 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 60.68 -30693 6650.6 -37344 -37344 0.00034288 -3.8097e-05 0.00041907 6.315e+05 2024-05-09 22:49:24,446 INFO [main.py:798]
{rank 0/128} MD step = 385200 step time: 00:00:00.353504 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:49:41,363 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 59.557 -30781 6527.5 -37309 -37309 0.0003524 -0.00015239 0.00030478 6.3167e+05 2024-05-09 22:50:13,296 INFO [main.py:798]
{rank 0/128} MD step = 385300 step time: 00:00:00.349159 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:50:25,749 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 60.459 -30693 6626.4 -37319 -37319 0.00020954 -3.8097e-05 0.00034288 6.3184e+05 2024-05-09 22:50:55,133 INFO [main.py:798]
{rank 0/128} MD step = 385400 step time: 00:00:00.349710 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:51:06,693 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 59.808 -30794 6555 -37349 -37349 0.00025716 -0.00019049 0.00043812 6.3205e+05 2024-05-09 22:51:41,334 INFO [main.py:798]
{rank 0/128} MD step = 385500 step time: 00:00:00.318424 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:51:54,666 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 59.707 -30678 6543.9 -37222 -37222 3.8097e-05 0.00019049 0.00026668 6.3223e+05 2024-05-09 22:52:26,264 INFO [main.py:798]
{rank 0/128} MD step = 385600 step time: 00:00:00.381526 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:52:38,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 60.122 -30675 6589.5 -37265 -37265 0.00021906 0.00013334 0.00026668 6.3237e+05 2024-05-09 22:53:14,317 INFO [main.py:798]
{rank 0/128} MD step = 385700 step time: 00:00:00.316649 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:53:29,766 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 60.015 -30780 6577.8 -37358 -37358 0.00020001 3.8097e-05 0.00038097 6.3256e+05 2024-05-09 22:54:07,011 INFO [main.py:798]
{rank 0/128} MD step = 385800 step time: 00:00:00.377381 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:54:20,667 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 60.317 -30744 6610.8 -37355 -37355 0.00026668 -9.0481e-05 0.00038097 6.3274e+05 2024-05-09 22:54:50,400 INFO [main.py:798]
{rank 0/128} MD step = 385900 step time: 00:00:00.349732 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:55:03,516 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 60.286 -30713 6607.4 -37320 -37320 0.00020001 0 0.00026668 6.3291e+05 2024-05-09 22:55:37,375 INFO [main.py:798]
{rank 0/128} MD step = 386000 step time: 00:00:00.326228 Performance: 35.170 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:55:51,752 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 59.744 -30630 6548 -37178 -37178 0.00015239 2.8573e-05 0.00045717 6.3311e+05 2024-05-09 22:56:21,956 INFO [main.py:798]
{rank 0/128} MD step = 386100 step time: 00:00:00.266517 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:56:36,785 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 59.824 -30575 6556.7 -37132 -37132 0.00032383 0.00024763 0.00049527 6.333e+05 2024-05-09 22:57:13,975 INFO [main.py:798]
{rank 0/128} MD step = 386200 step time: 00:00:00.361185 Performance: 35.170 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:57:27,672 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 60.708 -30617 6653.6 -37271 -37271 0.00026668 3.8097e-05 0.00019049 6.3344e+05 2024-05-09 22:58:01,255 INFO [main.py:798]
{rank 0/128} MD step = 386300 step time: 00:00:00.295064 Performance: 35.170 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:58:14,894 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 60.557 -30620 6637.1 -37257 -37257 0.00025716 0.00013334 0.00030478 6.3362e+05 2024-05-09 22:58:48,623 INFO [main.py:798]
{rank 0/128} MD step = 386400 step time: 00:00:00.375277 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:59:02,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 59.636 -30661 6536.2 -37197 -37197 0.00026668 -7.6195e-05 0.00026668 6.3381e+05 2024-05-09 22:59:36,116 INFO [main.py:798]
{rank 0/128} MD step = 386500 step time: 00:00:00.294839 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 22:59:48,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 60.353 -30613 6614.8 -37228 -37228 0.00028573 0.00020954 0.00037145 6.3396e+05 2024-05-09 23:00:23,577 INFO [main.py:798]
{rank 0/128} MD step = 386600 step time: 00:00:00.297963 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:00:34,389 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 59.561 -30798 6528 -37326 -37326 0.00017144 -1.9049e-05 0.00040002 6.3413e+05 2024-05-09 23:01:09,502 INFO [main.py:798]
{rank 0/128} MD step = 386700 step time: 00:00:00.294639 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:01:27,000 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 59.585 -30834 6530.6 -37365 -37365 0.00024763 -0.00011429 0.00037621 6.3428e+05 2024-05-09 23:01:57,335 INFO [main.py:798]
{rank 0/128} MD step = 386800 step time: 00:00:00.286849 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:02:13,531 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 60.081 -30722 6585 -37307 -37307 0.00032383 3.8097e-05 0.00041907 6.3446e+05 2024-05-09 23:02:49,351 INFO [main.py:798]
{rank 0/128} MD step = 386900 step time: 00:00:00.303439 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:03:04,277 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 60.331 -30647 6612.3 -37260 -37260 0.00022858 8.5719e-05 0.00022858 6.3466e+05 2024-05-09 23:03:35,524 INFO [main.py:798]
{rank 0/128} MD step = 387000 step time: 00:00:00.284021 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:03:49,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 60.265 -30716 6605.1 -37321 -37321 0.00024763 9.5243e-05 0.00045717 6.3484e+05 2024-05-09 23:04:20,677 INFO [main.py:798]
{rank 0/128} MD step = 387100 step time: 00:00:00.308161 Performance: 35.173 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:04:36,302 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 60.456 -30730 6626.1 -37356 -37356 0.00017144 5.7146e-05 0.00038097 6.3503e+05 2024-05-09 23:05:11,993 INFO [main.py:798]
{rank 0/128} MD step = 387200 step time: 00:00:00.286892 Performance: 35.173 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:05:29,941 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 59.62 -30867 6534.4 -37401 -37401 0.00015239 0.00021906 0.00032383 6.3519e+05 2024-05-09 23:06:02,844 INFO [main.py:798]
{rank 0/128} MD step = 387300 step time: 00:00:00.338495 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:06:22,001 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 58.993 -30977 6465.7 -37443 -37443 0.00015239 5.7146e-05 0.00024763 6.3537e+05 2024-05-09 23:06:53,545 INFO [main.py:798]
{rank 0/128} MD step = 387400 step time: 00:00:00.323156 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:07:25,073 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 59.905 -30828 6565.7 -37393 -37393 0.00022858 0.00022858 0.00022858 6.3552e+05 2024-05-09 23:08:01,278 INFO [main.py:798]
{rank 0/128} MD step = 387500 step time: 00:00:00.334347 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:08:29,216 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 60.068 -30679 6583.5 -37262 -37262 0.00020954 7.6195e-05 0.00036193 6.3573e+05 2024-05-09 23:09:09,957 INFO [main.py:798]
{rank 0/128} MD step = 387600 step time: 00:00:00.390431 Performance: 35.165 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 23:09:30,810 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 60.823 -30683 6666.3 -37349 -37349 0.00021192 -9.5243e-05 0.00038574 6.3589e+05 2024-05-09 23:10:02,713 INFO [main.py:798]
{rank 0/128} MD step = 387700 step time: 00:00:00.365803 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:10:22,098 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 60.23 -30840 6601.3 -37442 -37442 0.00027859 0.00017144 0.00022858 6.3605e+05 2024-05-09 23:10:56,672 INFO [main.py:798]
{rank 0/128} MD step = 387800 step time: 00:00:00.390671 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:11:12,223 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 60.361 -30691 6615.6 -37307 -37307 0.00026668 3.8097e-05 0.00030478 6.3627e+05 2024-05-09 23:11:42,918 INFO [main.py:798]
{rank 0/128} MD step = 387900 step time: 00:00:00.383811 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:11:58,000 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 60.371 -30641 6616.8 -37257 -37257 0.00024763 -3.8097e-05 0.00046193 6.3646e+05 2024-05-09 23:12:30,270 INFO [main.py:798]
{rank 0/128} MD step = 388000 step time: 00:00:00.343494 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:12:45,137 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 59.91 -30671 6566.2 -37237 -37237 8.5719e-05 -0.00019049 0.00047622 6.366e+05 2024-05-09 23:13:17,986 INFO [main.py:798]
{rank 0/128} MD step = 388100 step time: 00:00:00.307254 Performance: 35.165 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:13:34,432 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 59.912 -30619 6566.4 -37185 -37185 0.00019049 0.00020001 0.00038097 6.3678e+05 2024-05-09 23:14:07,228 INFO [main.py:798]
{rank 0/128} MD step = 388200 step time: 00:00:00.285732 Performance: 35.165 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:14:21,499 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 59.59 -30700 6531.2 -37231 -37231 6.667e-05 7.6195e-05 0.00036193 6.3695e+05 2024-05-09 23:14:57,382 INFO [main.py:798]
{rank 0/128} MD step = 388300 step time: 00:00:00.313204 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:15:14,737 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 60.167 -30633 6594.4 -37227 -37227 0.00028573 7.6195e-05 0.00049527 6.371e+05 2024-05-09 23:15:48,722 INFO [main.py:798]
{rank 0/128} MD step = 388400 step time: 00:00:00.300900 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:16:03,833 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 59.957 -30706 6571.3 -37277 -37277 0.00012382 -1.9049e-05 0.00024287 6.3727e+05 2024-05-09 23:16:41,513 INFO [main.py:798]
{rank 0/128} MD step = 388500 step time: 00:00:00.367397 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:16:54,693 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 59.685 -30859 6541.6 -37400 -37400 0.00019049 -0.00011429 0.0003143 6.3744e+05 2024-05-09 23:17:30,276 INFO [main.py:798]
{rank 0/128} MD step = 388600 step time: 00:00:00.348604 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:17:43,127 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 59.698 -30837 6542.9 -37380 -37380 0.00022858 -9.5243e-05 0.00030478 6.3763e+05 2024-05-09 23:18:16,664 INFO [main.py:798]
{rank 0/128} MD step = 388700 step time: 00:00:00.306583 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:18:31,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 60.051 -30783 6581.7 -37365 -37365 0.00026668 8.5719e-05 0.00054289 6.3781e+05 2024-05-09 23:19:07,173 INFO [main.py:798]
{rank 0/128} MD step = 388800 step time: 00:00:00.335711 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:19:20,268 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 59.755 -30698 6549.2 -37247 -37247 5.7146e-05 -1.9049e-05 0.00032383 6.3798e+05 2024-05-09 23:19:55,460 INFO [main.py:798]
{rank 0/128} MD step = 388900 step time: 00:00:00.319832 Performance: 35.164 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:20:06,293 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 59.863 -30799 6561.1 -37360 -37360 0.00020477 5.7146e-05 0.00029525 6.3816e+05 2024-05-09 23:20:46,564 INFO [main.py:798]
{rank 0/128} MD step = 389000 step time: 00:00:00.363990 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:20:58,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 60.26 -30542 6604.6 -37147 -37147 0.00034764 2.8573e-05 0.00028573 6.3833e+05 2024-05-09 23:21:28,376 INFO [main.py:798]
{rank 0/128} MD step = 389100 step time: 00:00:00.368713 Performance: 35.165 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:21:44,098 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 60.051 -30825 6581.7 -37407 -37407 0.00026668 0.00016668 0.00027621 6.3847e+05 2024-05-09 23:22:16,917 INFO [main.py:798]
{rank 0/128} MD step = 389200 step time: 00:00:00.343080 Performance: 35.165 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 23:23:16,952 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 60.222 -30587 6600.4 -37187 -37187 0.00026668 0.00038097 0.00034288 6.3869e+05 2024-05-09 23:23:54,685 INFO [main.py:798]
{rank 0/128} MD step = 389300 step time: 00:00:00.260702 Performance: 35.156 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:24:12,560 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 60.969 -30739 6682.3 -37421 -37421 0.00020954 7.6195e-05 0.00036193 6.3884e+05 2024-05-09 23:24:46,470 INFO [main.py:798]
{rank 0/128} MD step = 389400 step time: 00:00:00.342434 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:25:00,232 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 59.891 -30766 6564.2 -37330 -37330 0.00019049 -3.8097e-05 0.00041907 6.3899e+05 2024-05-09 23:25:36,142 INFO [main.py:798]
{rank 0/128} MD step = 389500 step time: 00:00:00.273839 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:25:54,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 59.408 -30990 6511.2 -37501 -37501 0.00024763 -0.00015239 0.00028573 6.3913e+05 2024-05-09 23:26:26,481 INFO [main.py:798]
{rank 0/128} MD step = 389600 step time: 00:00:00.285665 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:26:40,047 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 60.363 -30759 6615.9 -37375 -37375 0.00038574 -7.6195e-05 0.00045717 6.3931e+05 2024-05-09 23:27:18,426 INFO [main.py:798]
{rank 0/128} MD step = 389700 step time: 00:00:00.330349 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:27:37,952 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 59.283 -30874 6497.5 -37371 -37371 0.00015239 3.8097e-05 0.00024763 6.395e+05 2024-05-09 23:28:09,638 INFO [main.py:798]
{rank 0/128} MD step = 389800 step time: 00:00:00.276115 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:28:27,175 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 58.158 -30922 6374.2 -37296 -37296 0.0002143 -0.00026668 0.00044764 6.397e+05 2024-05-09 23:29:00,003 INFO [main.py:798]
{rank 0/128} MD step = 389900 step time: 00:00:00.275147 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:29:15,925 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 60.091 -30792 6586.1 -37378 -37378 0.00010477 5.7146e-05 0.00026668 6.3987e+05 2024-05-09 23:29:51,089 INFO [main.py:798]
{rank 0/128} MD step = 390000 step time: 00:00:00.302714 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:30:21,344 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 61.043 -30572 6690.4 -37262 -37262 0.00026668 0.00030478 0.00040002 6.4005e+05 2024-05-09 23:30:55,459 INFO [main.py:798]
{rank 0/128} MD step = 390100 step time: 00:00:00.293397 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:31:08,336 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 60.478 -30733 6628.4 -37361 -37361 0.00013334 6.667e-05 0.00022858 6.4024e+05 2024-05-09 23:31:44,116 INFO [main.py:798]
{rank 0/128} MD step = 390200 step time: 00:00:00.344698 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:31:57,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 58.752 -30970 6439.3 -37410 -37410 0.00014287 5.7146e-05 0.00032383 6.4041e+05 2024-05-09 23:32:32,568 INFO [main.py:798]
{rank 0/128} MD step = 390300 step time: 00:00:00.319148 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:32:43,574 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 59.305 -30909 6499.9 -37409 -37409 0.00011429 -0.00013334 0.00034288 6.4059e+05 2024-05-09 23:33:22,649 INFO [main.py:798]
{rank 0/128} MD step = 390400 step time: 00:00:00.390836 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:33:34,615 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 58.987 -30915 6465.1 -37380 -37380 0.00019049 1.9049e-05 0.0003524 6.4077e+05 2024-05-09 23:34:07,102 INFO [main.py:798]
{rank 0/128} MD step = 390500 step time: 00:00:00.282792 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:34:23,853 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 60.27 -30727 6605.7 -37333 -37333 0.00026668 0 0.00044288 6.4094e+05 2024-05-09 23:34:56,531 INFO [main.py:798]
{rank 0/128} MD step = 390600 step time: 00:00:00.281128 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:35:14,611 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 59.999 -30677 6575.9 -37253 -37253 0.00028573 5.7146e-05 0.00022858 6.411e+05 2024-05-09 23:35:51,685 INFO [main.py:798]
{rank 0/128} MD step = 390700 step time: 00:00:00.329243 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:36:10,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 60.363 -30674 6615.9 -37290 -37290 0.00023811 0.00014287 0.00036193 6.4128e+05 2024-05-09 23:36:42,572 INFO [main.py:798]
{rank 0/128} MD step = 390800 step time: 00:00:00.323770 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:36:56,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390800 78160 58.944 -30932 6460.3 -37393 -37393 0.00024287 0.00019049 0.00054289 6.4143e+05 2024-05-09 23:37:30,098 INFO [main.py:798]
{rank 0/128} MD step = 390900 step time: 00:00:00.374239 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:37:49,180 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 60.132 -30796 6590.6 -37387 -37387 0.00011429 0.00015239 0.00036193 6.4159e+05 2024-05-09 23:38:21,615 INFO [main.py:798]
{rank 0/128} MD step = 391000 step time: 00:00:00.355404 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:38:35,119 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 59.681 -30553 6541.1 -37094 -37094 0.00015239 -0.00024763 0.00036193 6.4181e+05 2024-05-09 23:39:11,127 INFO [main.py:798]
{rank 0/128} MD step = 391100 step time: 00:00:00.389536 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:39:24,669 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 59.875 -30824 6562.4 -37386 -37386 0.00032383 0.00019049 0.00019049 6.4192e+05 2024-05-09 23:39:58,707 INFO [main.py:798]
{rank 0/128} MD step = 391200 step time: 00:00:00.363526 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:40:14,180 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 60.866 -30703 6670.9 -37374 -37374 0.00019049 3.8097e-05 0.00030478 6.4207e+05 2024-05-09 23:40:51,219 INFO [main.py:798]
{rank 0/128} MD step = 391300 step time: 00:00:00.356828 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:41:18,899 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 60.724 -30696 6655.4 -37351 -37351 0.00024763 0.00010477 0.00030002 6.4225e+05 2024-05-09 23:41:53,441 INFO [main.py:798]
{rank 0/128} MD step = 391400 step time: 00:00:00.308174 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:42:09,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 60.342 -30787 6613.5 -37400 -37400 0.00013334 -4.7622e-05 0.00035716 6.4241e+05 2024-05-09 23:42:46,515 INFO [main.py:798]
{rank 0/128} MD step = 391500 step time: 00:00:00.355933 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:42:58,501 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 60.03 -30874 6579.3 -37454 -37454 1.4287e-05 0 0.00022858 6.4256e+05 2024-05-09 23:43:30,512 INFO [main.py:798]
{rank 0/128} MD step = 391600 step time: 00:00:00.330337 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:43:43,359 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 60.418 -30708 6621.9 -37330 -37330 0.00024763 -2.8573e-05 0.00048574 6.4275e+05 2024-05-09 23:44:13,371 INFO [main.py:798]
{rank 0/128} MD step = 391700 step time: 00:00:00.340615 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:44:33,497 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 60.54 -30572 6635.3 -37207 -37207 0.00022858 0.00019049 0.00055241 6.4297e+05 2024-05-09 23:45:06,765 INFO [main.py:798]
{rank 0/128} MD step = 391800 step time: 00:00:00.349813 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:45:22,750 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 60.007 -30758 6576.9 -37335 -37335 0.00022858 -0.00010953 0.00054289 6.431e+05 2024-05-09 23:45:54,802 INFO [main.py:798]
{rank 0/128} MD step = 391900 step time: 00:00:00.379154 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:46:08,692 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 60.252 -30718 6603.7 -37322 -37322 0.00010477 -0.00018096 0.00032383 6.4326e+05 2024-05-09 23:46:44,176 INFO [main.py:798]
{rank 0/128} MD step = 392000 step time: 00:00:00.351575 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:46:58,569 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 59.045 -30869 6471.4 -37341 -37341 0.00020954 3.8097e-05 0.00033335 6.4347e+05 2024-05-09 23:47:27,771 INFO [main.py:798]
{rank 0/128} MD step = 392100 step time: 00:00:00.339296 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:48:03,416 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 60.362 -30761 6615.8 -37377 -37377 0.00026668 0.00026668 0.00019049 6.4366e+05 2024-05-09 23:48:39,586 INFO [main.py:798]
{rank 0/128} MD step = 392200 step time: 00:00:00.383634 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:48:59,369 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 60.211 -30709 6599.2 -37308 -37308 0.00020954 -3.8097e-05 0.00040955 6.4383e+05 2024-05-09 23:49:35,404 INFO [main.py:798]
{rank 0/128} MD step = 392300 step time: 00:00:00.319316 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:49:50,585 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 59.302 -31030 6499.6 -37529 -37529 0.00015239 5.7146e-05 0.00045717 6.4399e+05 2024-05-09 23:50:23,266 INFO [main.py:798]
{rank 0/128} MD step = 392400 step time: 00:00:00.345883 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:51:14,744 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 60.838 -30711 6668 -37379 -37379 0 0.00015239 0.00031907 6.4414e+05 2024-05-09 23:51:46,643 INFO [main.py:798]
{rank 0/128} MD step = 392500 step time: 00:00:00.364451 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 23:52:02,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 60.28 -30705 6606.8 -37311 -37311 0.00019049 7.6195e-05 0.00041907 6.4432e+05 2024-05-09 23:52:32,162 INFO [main.py:798]
{rank 0/128} MD step = 392600 step time: 00:00:00.336724 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 23:52:45,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 60.165 -30798 6594.1 -37392 -37392 0.00020001 -4.7622e-05 0.00024763 6.445e+05 2024-05-09 23:53:15,941 INFO [main.py:798]
{rank 0/128} MD step = 392700 step time: 00:00:00.264768 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:53:32,063 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 59.861 -30814 6560.9 -37374 -37374 0.00030478 -5.7146e-05 0.00043812 6.4467e+05 2024-05-09 23:54:06,640 INFO [main.py:798]
{rank 0/128} MD step = 392800 step time: 00:00:00.364141 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:54:21,064 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 59.826 -30859 6557 -37416 -37416 0.00013334 -7.6195e-05 0.00040955 6.4485e+05 2024-05-09 23:54:53,836 INFO [main.py:798]
{rank 0/128} MD step = 392900 step time: 00:00:00.300872 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:55:09,013 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 60.072 -30825 6584 -37408 -37408 0.00040002 0.00011429 0.00046669 6.4505e+05 2024-05-09 23:55:40,582 INFO [main.py:798]
{rank 0/128} MD step = 393000 step time: 00:00:00.300915 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:56:00,271 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 60.015 -30896 6577.8 -37473 -37473 4.7622e-05 0.00026668 0.00034288 6.4521e+05 2024-05-09 23:56:38,159 INFO [main.py:798]
{rank 0/128} MD step = 393100 step time: 00:00:00.430218 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 23:56:50,061 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 61.092 -30862 6695.7 -37558 -37558 0.00028573 0 0.00038097 6.4537e+05 2024-05-09 23:57:22,919 INFO [main.py:798]
{rank 0/128} MD step = 393200 step time: 00:00:00.315114 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:57:40,003 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 60.113 -30694 6588.5 -37283 -37283 0.00033335 0.00022858 0.00041907 6.4556e+05 2024-05-09 23:58:11,230 INFO [main.py:798]
{rank 0/128} MD step = 393300 step time: 00:00:00.349214 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:58:27,937 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 60.689 -30780 6651.6 -37431 -37431 0.00017144 -1.9049e-05 0.00048574 6.4573e+05 2024-05-09 23:58:58,193 INFO [main.py:798]
{rank 0/128} MD step = 393400 step time: 00:00:00.328036 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:59:12,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393400 78680 59.784 -30882 6552.4 -37434 -37434 0.0002524 9.5243e-05 0.00034288 6.4591e+05 2024-05-09 23:59:42,097 INFO [main.py:798]
{rank 0/128} MD step = 393500 step time: 00:00:00.321778 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 23:59:58,509 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 59.733 -30839 6546.8 -37385 -37385 0.00023335 2.3811e-05 0.00034288 6.4608e+05 2024-05-10 00:00:34,811 INFO [main.py:798]
{rank 0/128} MD step = 393600 step time: 00:00:00.279405 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:00:47,931 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 60.536 -30805 6634.8 -37439 -37439 0.00020954 0.00013334 0.00034288 6.4624e+05 2024-05-10 00:01:18,960 INFO [main.py:798]
{rank 0/128} MD step = 393700 step time: 00:00:00.271130 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:01:33,156 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 59.682 -30724 6541.2 -37265 -37265 0.00024763 0.00025716 0.0003524 6.4643e+05 2024-05-10 00:02:05,265 INFO [main.py:798]
{rank 0/128} MD step = 393800 step time: 00:00:00.307116 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:02:17,273 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 60.352 -30810 6614.7 -37425 -37425 3.8097e-05 -0.00024763 0.00022858 6.4659e+05 2024-05-10 00:02:50,127 INFO [main.py:798]
{rank 0/128} MD step = 393900 step time: 00:00:00.293586 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:03:00,921 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 59.817 -30902 6556.1 -37458 -37458 0.00020001 1.9049e-05 0.00030478 6.4672e+05 2024-05-10 00:03:36,653 INFO [main.py:798]
{rank 0/128} MD step = 394000 step time: 00:00:00.321217 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:03:46,731 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 60.136 -30756 6591 -37347 -37347 0.00028573 0 0.00024763 6.4695e+05 2024-05-10 00:04:19,507 INFO [main.py:798]
{rank 0/128} MD step = 394100 step time: 00:00:00.332726 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:04:38,649 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 59.973 -30840 6573.1 -37413 -37413 0.00034288 0.00010477 0.00022858 6.4712e+05 2024-05-10 00:05:10,976 INFO [main.py:798]
{rank 0/128} MD step = 394200 step time: 00:00:00.398411 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:05:24,426 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 59.487 -30922 6519.9 -37442 -37442 0.00023811 -0.00011905 0.00041907 6.4729e+05 2024-05-10 00:05:54,203 INFO [main.py:798]
{rank 0/128} MD step = 394300 step time: 00:00:00.384510 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:06:07,780 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 59.718 -30892 6545.2 -37437 -37437 0.00020954 0.00011429 0.0004286 6.4746e+05 2024-05-10 00:06:37,596 INFO [main.py:798]
{rank 0/128} MD step = 394400 step time: 00:00:00.294866 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:06:56,755 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 59.754 -30880 6549.2 -37429 -37429 0.0002524 9.5243e-05 0.00041907 6.4762e+05 2024-05-10 00:07:27,051 INFO [main.py:798]
{rank 0/128} MD step = 394500 step time: 00:00:00.325091 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:07:39,456 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 59.764 -30878 6550.2 -37428 -37428 5.7146e-05 0.00026668 0.00041907 6.4779e+05 2024-05-10 00:08:14,324 INFO [main.py:798]
{rank 0/128} MD step = 394600 step time: 00:00:00.346762 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:08:27,672 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 59.699 -30941 6543 -37484 -37484 0.00022858 -1.9049e-05 0.00049527 6.4796e+05 2024-05-10 00:08:59,007 INFO [main.py:798]
{rank 0/128} MD step = 394700 step time: 00:00:00.335500 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:09:28,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 59.664 -31020 6539.2 -37559 -37559 0.00011429 -0.00022858 0.00041907 6.4815e+05 2024-05-10 00:10:01,844 INFO [main.py:798]
{rank 0/128} MD step = 394800 step time: 00:00:00.316999 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:10:17,967 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 59.648 -30884 6537.5 -37421 -37421 0.00015239 0.00011429 0.0003143 6.4835e+05 2024-05-10 00:11:00,273 INFO [main.py:798]
{rank 0/128} MD step = 394900 step time: 00:00:00.320158 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:11:14,673 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 59.006 -30953 6467.1 -37420 -37420 0.00023097 0.00011429 0.00037145 6.485e+05 2024-05-10 00:11:46,176 INFO [main.py:798]
{rank 0/128} MD step = 395000 step time: 00:00:00.324307 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:12:04,013 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 59.847 -30883 6559.3 -37443 -37443 0.00013334 -3.8097e-05 0.0003143 6.4865e+05 2024-05-10 00:12:38,387 INFO [main.py:798]
{rank 0/128} MD step = 395100 step time: 00:00:00.383060 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:12:51,107 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 59.285 -30825 6497.7 -37323 -37323 0.00029525 6.667e-05 0.00045717 6.4883e+05 2024-05-10 00:13:24,016 INFO [main.py:798]
{rank 0/128} MD step = 395200 step time: 00:00:00.316110 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:13:43,823 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 59.685 -31067 6541.6 -37608 -37608 0.00023811 -3.8097e-05 0.00040002 6.4894e+05 2024-05-10 00:14:14,234 INFO [main.py:798]
{rank 0/128} MD step = 395300 step time: 00:00:00.342223 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:14:27,389 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 59.171 -30949 6485.3 -37434 -37434 0.00026668 7.6195e-05 0.00045717 6.4915e+05 2024-05-10 00:15:02,926 INFO [main.py:798]
{rank 0/128} MD step = 395400 step time: 00:00:00.355956 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:15:16,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395400 79080 59.733 -30813 6546.8 -37360 -37360 0.00018096 -5.7146e-05 0.00023811 6.4929e+05 2024-05-10 00:15:47,005 INFO [main.py:798]
{rank 0/128} MD step = 395500 step time: 00:00:00.349090 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:16:01,917 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 60.301 -30746 6609.1 -37355 -37355 0.00032383 -7.6195e-05 0.00048098 6.4947e+05 2024-05-10 00:16:38,001 INFO [main.py:798]
{rank 0/128} MD step = 395600 step time: 00:00:00.390186 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:16:55,772 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 60.491 -30673 6629.9 -37303 -37303 0.00016191 -0.00017144 0.00051431 6.4965e+05 2024-05-10 00:17:25,942 INFO [main.py:798]
{rank 0/128} MD step = 395700 step time: 00:00:00.359234 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:17:42,658 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 59.557 -30960 6527.5 -37487 -37487 -0.00015239 7.6195e-05 0.00028573 6.4979e+05 2024-05-10 00:18:12,171 INFO [main.py:798]
{rank 0/128} MD step = 395800 step time: 00:00:00.316614 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:18:25,196 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 60.573 -30823 6638.9 -37462 -37462 7.6195e-05 -0.00019049 0.0003905 6.4999e+05 2024-05-10 00:18:57,252 INFO [main.py:798]
{rank 0/128} MD step = 395900 step time: 00:00:00.282608 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:19:11,474 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 60.499 -30757 6630.8 -37387 -37387 7.6195e-05 0.00014287 0.00034288 6.5017e+05 2024-05-10 00:19:44,008 INFO [main.py:798]
{rank 0/128} MD step = 396000 step time: 00:00:00.276674 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:19:57,112 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 60.048 -30712 6581.3 -37293 -37293 0.00021906 -0.00010953 0.00032383 6.5036e+05 2024-05-10 00:20:30,679 INFO [main.py:798]
{rank 0/128} MD step = 396100 step time: 00:00:00.297390 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:20:47,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396100 79220 59.586 -30814 6530.7 -37344 -37344 0.00016191 6.667e-05 0.00026668 6.5051e+05 2024-05-10 00:21:21,475 INFO [main.py:798]
{rank 0/128} MD step = 396200 step time: 00:00:00.309525 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:21:35,897 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 59.68 -30836 6541 -37377 -37377 0.00019049 0.00023811 0.00026668 6.5066e+05 2024-05-10 00:22:05,417 INFO [main.py:798]
{rank 0/128} MD step = 396300 step time: 00:00:00.325549 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:22:18,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 59.828 -30813 6557.2 -37370 -37370 0.00025716 1.9049e-05 0.00043812 6.5087e+05 2024-05-10 00:22:51,493 INFO [main.py:798]
{rank 0/128} MD step = 396400 step time: 00:00:00.321427 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:23:20,952 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 59.692 -30816 6542.3 -37358 -37358 0.00028097 -0.00011429 0.00023811 6.5102e+05 2024-05-10 00:23:55,522 INFO [main.py:798]
{rank 0/128} MD step = 396500 step time: 00:00:00.363156 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:24:10,620 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 59.598 -30959 6532 -37491 -37491 0.00010953 0.00015239 0.0003905 6.5119e+05 2024-05-10 00:24:42,519 INFO [main.py:798]
{rank 0/128} MD step = 396600 step time: 00:00:00.363550 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:24:56,977 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 59.12 -30910 6479.6 -37389 -37389 0.00024763 0 0.00030478 6.5138e+05 2024-05-10 00:25:27,636 INFO [main.py:798]
{rank 0/128} MD step = 396700 step time: 00:00:00.350447 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:25:39,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 59.627 -30848 6535.2 -37383 -37383 0.00012858 9.5243e-05 0.00049527 6.5153e+05 2024-05-10 00:26:11,196 INFO [main.py:798]
{rank 0/128} MD step = 396800 step time: 00:00:00.284684 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:26:24,953 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 60.365 -30763 6616.1 -37379 -37379 0.00019049 0.00013334 0.00047146 6.5171e+05 2024-05-10 00:27:06,753 INFO [main.py:798]
{rank 0/128} MD step = 396900 step time: 00:00:00.364821 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:27:20,452 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 60.715 -30687 6654.5 -37341 -37341 0.00024763 0.00015239 0.00038097 6.5189e+05 2024-05-10 00:27:50,569 INFO [main.py:798]
{rank 0/128} MD step = 397000 step time: 00:00:00.260919 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:28:04,012 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 59.87 -30758 6561.8 -37319 -37319 0.00016191 -2.8573e-05 0.00054289 6.5205e+05 2024-05-10 00:28:37,039 INFO [main.py:798]
{rank 0/128} MD step = 397100 step time: 00:00:00.286666 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:28:55,769 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 59.134 -31010 6481.2 -37491 -37491 0.00022858 -5.7146e-05 0.00026668 6.5222e+05 2024-05-10 00:29:32,526 INFO [main.py:798]
{rank 0/128} MD step = 397200 step time: 00:00:00.252808 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:29:47,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 60.444 -30827 6624.8 -37452 -37452 0.00015239 0.00015239 0.00028573 6.5237e+05 2024-05-10 00:30:20,580 INFO [main.py:798]
{rank 0/128} MD step = 397300 step time: 00:00:00.262709 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:30:40,193 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 59.573 -30948 6529.3 -37477 -37477 0.00011429 7.6195e-05 0.00048574 6.5254e+05 2024-05-10 00:31:13,367 INFO [main.py:798]
{rank 0/128} MD step = 397400 step time: 00:00:00.263647 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:31:35,255 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 61.135 -30906 6700.4 -37606 -37606 0.00022858 0.00024763 0.00026668 6.527e+05 2024-05-10 00:32:06,106 INFO [main.py:798]
{rank 0/128} MD step = 397500 step time: 00:00:00.285400 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:32:23,180 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 59.723 -30935 6545.7 -37480 -37480 0.00024763 0 0.00034288 6.5287e+05 2024-05-10 00:32:54,443 INFO [main.py:798]
{rank 0/128} MD step = 397600 step time: 00:00:00.339528 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:33:08,347 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 60.146 -30931 6592.1 -37523 -37523 0.00027621 -0.00015239 0.00034288 6.5306e+05 2024-05-10 00:33:41,129 INFO [main.py:798]
{rank 0/128} MD step = 397700 step time: 00:00:00.272625 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:33:56,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 61.089 -30869 6695.5 -37565 -37565 0.00022858 0.00017144 0.00030478 6.5325e+05 2024-05-10 00:34:29,147 INFO [main.py:798]
{rank 0/128} MD step = 397800 step time: 00:00:00.291756 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:34:43,533 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 59.309 -31146 6500.3 -37646 -37646 0.00028097 -1.4287e-05 0.00038097 6.5336e+05 2024-05-10 00:35:15,531 INFO [main.py:798]
{rank 0/128} MD step = 397900 step time: 00:00:00.357988 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:35:28,640 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 59.903 -30915 6565.5 -37480 -37480 0.00020954 0.00018096 0.00022858 6.5357e+05 2024-05-10 00:36:00,337 INFO [main.py:798]
{rank 0/128} MD step = 398000 step time: 00:00:00.323730 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:36:13,167 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 60.489 -30935 6629.7 -37565 -37565 -7.6195e-05 0.00020954 0.00038097 6.537e+05 2024-05-10 00:36:44,980 INFO [main.py:798]
{rank 0/128} MD step = 398100 step time: 00:00:00.340172 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:37:58,835 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 59.034 -31004 6470.2 -37474 -37474 0.00027621 -2.8573e-05 0.00041907 6.539e+05 2024-05-10 00:38:31,163 INFO [main.py:798]
{rank 0/128} MD step = 398200 step time: 00:00:00.386939 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 00:38:49,409 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 61.033 -30851 6689.3 -37540 -37540 0.00018572 0.00012858 0.00030478 6.5403e+05 2024-05-10 00:39:22,890 INFO [main.py:798]
{rank 0/128} MD step = 398300 step time: 00:00:00.418828 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 00:39:37,266 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 59.558 -30945 6527.6 -37473 -37473 0.00015239 -0.00015239 0.00045717 6.542e+05 2024-05-10 00:40:09,994 INFO [main.py:798]
{rank 0/128} MD step = 398400 step time: 00:00:00.345945 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 00:40:21,950 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 60.619 -30976 6644 -37620 -37620 0.00023335 0.00026668 0.00038097 6.5437e+05 2024-05-10 00:40:53,576 INFO [main.py:798]
{rank 0/128} MD step = 398500 step time: 00:00:00.347037 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 00:41:07,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 59.492 -31081 6520.4 -37601 -37601 0.00032383 -5.7146e-05 0.00036193 6.5457e+05 2024-05-10 00:41:38,697 INFO [main.py:798]
{rank 0/128} MD step = 398600 step time: 00:00:00.403691 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:41:53,786 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 59.735 -31088 6547.1 -37635 -37635 0.00022858 -0.00015239 0.00022858 6.5473e+05 2024-05-10 00:42:28,329 INFO [main.py:798]
{rank 0/128} MD step = 398700 step time: 00:00:00.337455 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:42:42,148 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 60.192 -30943 6597.1 -37541 -37541 0.00019049 -3.8097e-05 0.00019049 6.549e+05 2024-05-10 00:43:11,279 INFO [main.py:798]
{rank 0/128} MD step = 398800 step time: 00:00:00.321249 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:43:26,576 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 59.862 -30944 6560.9 -37505 -37505 0.00014763 5.7146e-05 0.0003905 6.5506e+05 2024-05-10 00:43:59,214 INFO [main.py:798]
{rank 0/128} MD step = 398900 step time: 00:00:00.343510 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:44:17,431 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 60.582 -30764 6639.9 -37404 -37404 -7.6195e-05 0.00010477 0.00045717 6.5524e+05 2024-05-10 00:44:54,551 INFO [main.py:798]
{rank 0/128} MD step = 399000 step time: 00:00:00.330068 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:45:11,375 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 60.065 -30881 6583.2 -37465 -37465 0.00018096 -7.6195e-05 0.00038097 6.5542e+05 2024-05-10 00:45:42,255 INFO [main.py:798]
{rank 0/128} MD step = 399100 step time: 00:00:00.300741 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:45:57,814 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 60.751 -30914 6658.4 -37572 -37572 0.00015239 0 0.00036193 6.5556e+05 2024-05-10 00:46:34,194 INFO [main.py:798]
{rank 0/128} MD step = 399200 step time: 00:00:00.341697 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:46:49,434 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 59.536 -31133 6525.2 -37659 -37659 0.00022858 0.00019049 0.00032383 6.5572e+05 2024-05-10 00:47:25,828 INFO [main.py:798]
{rank 0/128} MD step = 399300 step time: 00:00:00.353041 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 00:47:42,478 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 59.883 -31026 6563.2 -37589 -37589 0.00020001 0.00013334 0.00050003 6.559e+05 2024-05-10 00:48:14,136 INFO [main.py:798]
{rank 0/128} MD step = 399400 step time: 00:00:00.301366 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 00:48:28,625 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 60.17 -30889 6594.8 -37484 -37484 0.00022858 0.00022858 0.00030478 6.5606e+05 2024-05-10 00:48:58,575 INFO [main.py:798]
{rank 0/128} MD step = 399500 step time: 00:00:00.284669 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:49:13,221 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 60.598 -30806 6641.6 -37448 -37448 0.00028573 1.9049e-05 0.00030478 6.5625e+05 2024-05-10 00:49:45,789 INFO [main.py:798]
{rank 0/128} MD step = 399600 step time: 00:00:00.299203 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:49:59,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399600 79920 60.282 -30896 6607 -37503 -37503 0.00019049 0.00019049 0.00034288 6.5643e+05 2024-05-10 00:50:33,792 INFO [main.py:798]
{rank 0/128} MD step = 399700 step time: 00:00:00.327446 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:50:48,278 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 60.611 -30919 6643 -37562 -37562 0.00020954 0.00047622 0.00026668 6.566e+05 2024-05-10 00:51:21,838 INFO [main.py:798]
{rank 0/128} MD step = 399800 step time: 00:00:00.329680 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:51:35,980 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 60.208 -30934 6598.8 -37533 -37533 0.00022858 3.8097e-05 0.00053336 6.5676e+05 2024-05-10 00:52:10,297 INFO [main.py:798]
{rank 0/128} MD step = 399900 step time: 00:00:00.357965 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:52:23,325 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 59.367 -31018 6506.7 -37525 -37525 0.00017144 0.00015239 0.00041907 6.5691e+05 2024-05-10 00:52:54,679 INFO [main.py:798]
{rank 0/128} MD step = 400000 step time: 00:00:00.380416 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:53:12,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 59.093 -30936 6476.7 -37413 -37413 5.2384e-05 0.00011905 0.00030954 6.5711e+05 2024-05-10 00:53:41,242 INFO [main.py:798]
{rank 0/128} MD step = 400100 step time: 00:00:00.306588 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:53:57,398 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 59.9 -31027 6565.1 -37592 -37592 0.00015239 -7.6195e-05 0.00038097 6.5725e+05 2024-05-10 00:54:25,519 INFO [main.py:798]
{rank 0/128} MD step = 400200 step time: 00:00:00.367998 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:54:38,891 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 59.56 -30942 6527.9 -37469 -37469 0.00019049 0.00014763 0.00034288 6.5747e+05 2024-05-10 00:55:14,811 INFO [main.py:798]
{rank 0/128} MD step = 400300 step time: 00:00:00.426410 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:55:36,301 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 60.273 -30946 6606 -37552 -37552 0.00019049 0.00020954 0.00028573 6.5764e+05 2024-05-10 00:56:05,867 INFO [main.py:798]
{rank 0/128} MD step = 400400 step time: 00:00:00.306931 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:56:22,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400400 80080 59.874 -30883 6562.2 -37445 -37445 0.00015239 0.00026668 0.00022858 6.5783e+05 2024-05-10 00:56:57,874 INFO [main.py:798]
{rank 0/128} MD step = 400500 step time: 00:00:00.330458 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:57:12,158 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 61.033 -30691 6689.3 -37380 -37380 0.00015239 -0.00015239 0.00041907 6.5803e+05 2024-05-10 00:57:42,860 INFO [main.py:798]
{rank 0/128} MD step = 400600 step time: 00:00:00.355727 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:57:55,113 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 59.839 -30874 6558.5 -37432 -37432 0.00017144 0.00017144 0.00034288 6.5817e+05 2024-05-10 00:58:25,349 INFO [main.py:798]
{rank 0/128} MD step = 400700 step time: 00:00:00.363929 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:58:42,781 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 61.135 -30616 6700.5 -37316 -37316 0.00018096 -0.00016668 0.00040002 6.5836e+05 2024-05-10 00:59:11,015 INFO [main.py:798]
{rank 0/128} MD step = 400800 step time: 00:00:00.298100 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 00:59:40,888 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 60.15 -30836 6592.5 -37428 -37428 0.00026668 0.00014287 0.00030478 6.5851e+05 2024-05-10 01:00:13,124 INFO [main.py:798]
{rank 0/128} MD step = 400900 step time: 00:00:00.288435 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:00:30,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 59.349 -30909 6504.8 -37413 -37413 0.00019049 -0.00020954 0.00026668 6.5867e+05 2024-05-10 01:01:02,041 INFO [main.py:798]
{rank 0/128} MD step = 401000 step time: 00:00:00.285938 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:01:15,877 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 60.372 -30864 6616.9 -37481 -37481 0.00019049 0.00019049 0.00030478 6.5884e+05 2024-05-10 01:01:46,964 INFO [main.py:798]
{rank 0/128} MD step = 401100 step time: 00:00:00.289501 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:01:58,918 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 60.413 -30865 6621.3 -37486 -37486 0.00017144 0.00016191 0.00026668 6.5902e+05 2024-05-10 01:02:30,093 INFO [main.py:798]
{rank 0/128} MD step = 401200 step time: 00:00:00.290390 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:02:43,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 59.303 -30854 6499.7 -37354 -37354 0.00013334 -0.00019049 0.00034288 6.5924e+05 2024-05-10 01:03:14,631 INFO [main.py:798]
{rank 0/128} MD step = 401300 step time: 00:00:00.313624 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:03:28,267 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 59.838 -30925 6558.3 -37484 -37484 7.6195e-05 -0.00013334 0.00040955 6.5939e+05 2024-05-10 01:04:01,193 INFO [main.py:798]
{rank 0/128} MD step = 401400 step time: 00:00:00.296454 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:04:19,277 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 59.404 -30941 6510.7 -37452 -37452 0.00015239 0.00013334 0.00047622 6.5956e+05 2024-05-10 01:04:52,641 INFO [main.py:798]
{rank 0/128} MD step = 401500 step time: 00:00:00.373893 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:05:04,317 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 59.607 -30944 6533 -37477 -37477 0.00022858 -3.8097e-05 0.00055241 6.5972e+05 2024-05-10 01:05:39,522 INFO [main.py:798]
{rank 0/128} MD step = 401600 step time: 00:00:00.347848 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:05:53,744 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 60.824 -30821 6666.4 -37488 -37488 1.9049e-05 2.8573e-05 0.00024763 6.5987e+05 2024-05-10 01:06:23,717 INFO [main.py:798]
{rank 0/128} MD step = 401700 step time: 00:00:00.348152 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:06:37,390 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 59.04 -31115 6470.9 -37586 -37586 0.00015239 9.5243e-05 0.00048574 6.6001e+05 2024-05-10 01:07:06,367 INFO [main.py:798]
{rank 0/128} MD step = 401800 step time: 00:00:00.338919 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:07:18,338 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 60.518 -30863 6632.9 -37496 -37496 1.9049e-05 -0.00024763 0.00046669 6.602e+05 2024-05-10 01:07:48,915 INFO [main.py:798]
{rank 0/128} MD step = 401900 step time: 00:00:00.296925 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:08:07,029 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 60.192 -30933 6597.1 -37530 -37530 0.00021906 -4.7622e-05 0.00038097 6.6039e+05 2024-05-10 01:08:39,167 INFO [main.py:798]
{rank 0/128} MD step = 402000 step time: 00:00:00.270451 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:08:59,588 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 60.522 -30890 6633.2 -37523 -37523 0.00026668 0.00015239 0.00018096 6.6054e+05 2024-05-10 01:09:31,622 INFO [main.py:798]
{rank 0/128} MD step = 402100 step time: 00:00:00.264157 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:09:55,805 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 60.461 -30894 6626.6 -37521 -37521 0.00028573 7.6195e-05 0.00051431 6.6075e+05 2024-05-10 01:10:25,018 INFO [main.py:798]
{rank 0/128} MD step = 402200 step time: 00:00:00.306206 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:10:56,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402200 80440 60.195 -30938 6597.4 -37535 -37535 0.00038097 0.00022858 0.00032383 6.6093e+05 2024-05-10 01:11:26,690 INFO [main.py:798]
{rank 0/128} MD step = 402300 step time: 00:00:00.335078 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:12:01,513 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 60.833 -30893 6667.4 -37560 -37560 0.00040002 0.00016191 0.00041907 6.6106e+05 2024-05-10 01:12:31,722 INFO [main.py:798]
{rank 0/128} MD step = 402400 step time: 00:00:00.364706 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:12:45,622 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 59.41 -31119 6511.4 -37630 -37630 0.00019049 0.00011429 0.0003143 6.6123e+05 2024-05-10 01:13:14,438 INFO [main.py:798]
{rank 0/128} MD step = 402500 step time: 00:00:00.314683 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:13:29,463 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 59.701 -31054 6543.3 -37597 -37597 0.00015239 0.00015239 0.00038097 6.6141e+05 2024-05-10 01:14:02,329 INFO [main.py:798]
{rank 0/128} MD step = 402600 step time: 00:00:00.306782 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:14:18,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402600 80520 60.283 -30961 6607 -37568 -37568 0.00024763 5.7146e-05 0.00023811 6.6157e+05 2024-05-10 01:14:47,859 INFO [main.py:798]
{rank 0/128} MD step = 402700 step time: 00:00:00.273166 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:15:14,436 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 59.419 -31079 6512.4 -37591 -37591 0 0.00024763 0.00022858 6.6176e+05 2024-05-10 01:15:43,405 INFO [main.py:798]
{rank 0/128} MD step = 402800 step time: 00:00:00.292236 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:15:59,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 60.481 -31041 6628.8 -37670 -37670 0.00018811 0.00015239 0.00034288 6.6193e+05 2024-05-10 01:16:31,077 INFO [main.py:798]
{rank 0/128} MD step = 402900 step time: 00:00:00.291633 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:16:46,003 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 59.66 -30918 6538.8 -37457 -37457 0.00017144 0.00019049 0.00028573 6.6212e+05 2024-05-10 01:17:17,631 INFO [main.py:798]
{rank 0/128} MD step = 403000 step time: 00:00:00.263014 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:17:37,745 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 60.046 -30860 6581.1 -37441 -37441 0.00022858 0.00017144 0.00032383 6.6228e+05 2024-05-10 01:18:10,769 INFO [main.py:798]
{rank 0/128} MD step = 403100 step time: 00:00:00.275215 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:18:25,231 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 60.186 -30903 6596.5 -37499 -37499 0.00032383 5.7146e-05 0.00026668 6.6247e+05 2024-05-10 01:18:59,186 INFO [main.py:798]
{rank 0/128} MD step = 403200 step time: 00:00:00.277078 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:19:13,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 60.38 -30870 6617.8 -37488 -37488 0.00036193 -0.00019049 0.00046669 6.6265e+05 2024-05-10 01:19:47,010 INFO [main.py:798]
{rank 0/128} MD step = 403300 step time: 00:00:00.272874 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:20:01,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 60.598 -30880 6641.6 -37521 -37521 -3.8097e-05 0.00024763 0.00037145 6.6282e+05 2024-05-10 01:20:33,631 INFO [main.py:798]
{rank 0/128} MD step = 403400 step time: 00:00:00.296729 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:20:48,842 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 59.462 -31004 6517.1 -37521 -37521 0.00026668 0.00011429 0.0002524 6.6302e+05 2024-05-10 01:21:25,460 INFO [main.py:798]
{rank 0/128} MD step = 403500 step time: 00:00:00.295765 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:21:39,055 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 59.985 -31018 6574.4 -37593 -37593 0.00017144 -1.9049e-05 0.00022858 6.6317e+05 2024-05-10 01:22:12,298 INFO [main.py:798]
{rank 0/128} MD step = 403600 step time: 00:00:00.295926 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:22:25,494 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 59.96 -30996 6571.7 -37567 -37567 7.6195e-05 0.00015239 0.0003143 6.6332e+05 2024-05-10 01:22:59,055 INFO [main.py:798]
{rank 0/128} MD step = 403700 step time: 00:00:00.298837 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:23:16,118 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 59.685 -31095 6541.6 -37637 -37637 0.00017144 3.8097e-05 0.00038097 6.635e+05 2024-05-10 01:23:48,932 INFO [main.py:798]
{rank 0/128} MD step = 403800 step time: 00:00:00.353752 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:24:05,276 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 59.363 -30937 6506.2 -37443 -37443 0.00022382 -0.00023811 0.00043812 6.6367e+05 2024-05-10 01:24:47,701 INFO [main.py:798]
{rank 0/128} MD step = 403900 step time: 00:00:00.361814 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:25:03,551 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 60.267 -30863 6605.4 -37468 -37468 0.00041907 -8.5719e-05 0.00028573 6.6384e+05 2024-05-10 01:25:37,379 INFO [main.py:798]
{rank 0/128} MD step = 404000 step time: 00:00:00.293522 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:25:52,441 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 60.703 -30878 6653.1 -37531 -37531 0.00027621 -0.00016191 0.00038097 6.64e+05 2024-05-10 01:26:22,713 INFO [main.py:798]
{rank 0/128} MD step = 404100 step time: 00:00:00.334009 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:26:38,578 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 60.431 -30971 6623.4 -37594 -37594 0.00020954 -1.9049e-05 0.00041907 6.6417e+05 2024-05-10 01:27:12,029 INFO [main.py:798]
{rank 0/128} MD step = 404200 step time: 00:00:00.397179 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:27:27,293 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 59.677 -31028 6540.7 -37568 -37568 0.00020954 0.00011429 0.00041907 6.6433e+05 2024-05-10 01:27:59,772 INFO [main.py:798]
{rank 0/128} MD step = 404300 step time: 00:00:00.345517 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:28:19,142 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 60.393 -30971 6619.1 -37590 -37590 0.00029525 -7.6195e-05 0.00034288 6.6453e+05 2024-05-10 01:28:56,135 INFO [main.py:798]
{rank 0/128} MD step = 404400 step time: 00:00:00.383137 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:29:06,555 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 59.797 -31027 6553.9 -37581 -37581 0.00018096 0.00011429 0.00032383 6.647e+05 2024-05-10 01:29:41,562 INFO [main.py:798]
{rank 0/128} MD step = 404500 step time: 00:00:00.332797 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:29:57,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 59.581 -31040 6530.2 -37570 -37570 0.00033335 7.6195e-05 0.00051431 6.6486e+05 2024-05-10 01:30:28,090 INFO [main.py:798]
{rank 0/128} MD step = 404600 step time: 00:00:00.327723 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:30:41,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 59.843 -31006 6558.9 -37565 -37565 0.00015239 3.8097e-05 0.0003143 6.6504e+05 2024-05-10 01:31:12,037 INFO [main.py:798]
{rank 0/128} MD step = 404700 step time: 00:00:00.311801 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:31:26,545 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 60.427 -30975 6622.8 -37598 -37598 0.00019049 -0.00013334 0.00049527 6.652e+05 2024-05-10 01:31:54,610 INFO [main.py:798]
{rank 0/128} MD step = 404800 step time: 00:00:00.318137 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:32:09,019 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 59.93 -30863 6568.4 -37432 -37432 0.00032383 0.00011429 0.00036193 6.654e+05 2024-05-10 01:32:41,055 INFO [main.py:798]
{rank 0/128} MD step = 404900 step time: 00:00:00.288291 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:32:54,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404900 80980 59.537 -30932 6525.3 -37458 -37458 0.00028573 -9.5243e-05 0.00034288 6.6556e+05 2024-05-10 01:33:25,017 INFO [main.py:798]
{rank 0/128} MD step = 405000 step time: 00:00:00.304165 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:33:38,298 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 60.463 -30842 6626.8 -37469 -37469 0.00030478 -5.2384e-05 0.00030478 6.6574e+05 2024-05-10 01:34:09,489 INFO [main.py:798]
{rank 0/128} MD step = 405100 step time: 00:00:00.288157 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:34:25,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405100 81020 59.937 -31077 6569.2 -37646 -37646 0.00028573 0 0.00023811 6.6591e+05 2024-05-10 01:34:56,256 INFO [main.py:798]
{rank 0/128} MD step = 405200 step time: 00:00:00.309662 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:35:10,969 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 59.711 -31014 6544.4 -37559 -37559 0.00019049 0 0.00020954 6.6609e+05 2024-05-10 01:35:44,316 INFO [main.py:798]
{rank 0/128} MD step = 405300 step time: 00:00:00.307250 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:35:56,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405300 81060 60.156 -31074 6593.1 -37667 -37667 0.00021906 7.6195e-05 0.00036193 6.6625e+05 2024-05-10 01:36:28,817 INFO [main.py:798]
{rank 0/128} MD step = 405400 step time: 00:00:00.288381 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:36:47,907 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 59.422 -31165 6512.7 -37678 -37678 0 0.00022858 0.00019049 6.6643e+05 2024-05-10 01:37:17,070 INFO [main.py:798]
{rank 0/128} MD step = 405500 step time: 00:00:00.327332 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:37:28,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 59.902 -30966 6565.3 -37531 -37531 0.00016191 -4.7622e-05 0.00022858 6.6664e+05 2024-05-10 01:38:06,613 INFO [main.py:798]
{rank 0/128} MD step = 405600 step time: 00:00:00.321684 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:38:26,129 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 60.27 -30974 6605.7 -37579 -37579 0.00022858 0.0002524 0.00038574 6.6682e+05 2024-05-10 01:38:58,412 INFO [main.py:798]
{rank 0/128} MD step = 405700 step time: 00:00:00.302877 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:39:12,782 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 60.31 -30965 6610.1 -37575 -37575 0.00023811 0.00022858 0.00040002 6.6701e+05 2024-05-10 01:39:46,273 INFO [main.py:798]
{rank 0/128} MD step = 405800 step time: 00:00:00.361137 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:40:01,294 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 60.605 -30961 6642.4 -37603 -37603 0.00024763 7.6195e-05 0.00030478 6.6718e+05 2024-05-10 01:40:32,357 INFO [main.py:798]
{rank 0/128} MD step = 405900 step time: 00:00:00.327891 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:40:57,087 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 60.034 -31069 6579.8 -37649 -37649 0.00027621 4.286e-05 0.0003143 6.6737e+05 2024-05-10 01:41:29,935 INFO [main.py:798]
{rank 0/128} MD step = 406000 step time: 00:00:00.353121 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:41:51,152 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 59.719 -31055 6545.3 -37601 -37601 0.00040002 0.00019049 0.00032383 6.675e+05 2024-05-10 01:42:23,878 INFO [main.py:798]
{rank 0/128} MD step = 406100 step time: 00:00:00.391566 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:42:38,480 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 60.038 -31041 6580.3 -37622 -37622 0.00024763 -1.4287e-05 0.00038097 6.6768e+05 2024-05-10 01:43:08,487 INFO [main.py:798]
{rank 0/128} MD step = 406200 step time: 00:00:00.369870 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:43:21,356 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 60.561 -31103 6637.6 -37741 -37741 0.00026668 -3.8097e-05 0.00025716 6.6783e+05 2024-05-10 01:43:50,490 INFO [main.py:798]
{rank 0/128} MD step = 406300 step time: 00:00:00.296584 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:44:05,735 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 60.066 -30878 6583.3 -37461 -37461 0.00020001 -3.8097e-05 0.00038097 6.6804e+05 2024-05-10 01:44:39,654 INFO [main.py:798]
{rank 0/128} MD step = 406400 step time: 00:00:00.317115 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:44:50,794 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 59.033 -31122 6470.1 -37592 -37592 0.00032383 0.00028573 0.0004286 6.6822e+05 2024-05-10 01:45:26,052 INFO [main.py:798]
{rank 0/128} MD step = 406500 step time: 00:00:00.291729 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:45:40,269 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 59.44 -31081 6514.7 -37595 -37595 0.00030478 -7.6195e-05 0.0003524 6.6841e+05 2024-05-10 01:46:10,263 INFO [main.py:798]
{rank 0/128} MD step = 406600 step time: 00:00:00.286073 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:46:25,355 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 59.477 -31031 6518.8 -37550 -37550 0.00020954 -0.00015239 0.00036193 6.6858e+05 2024-05-10 01:46:55,478 INFO [main.py:798]
{rank 0/128} MD step = 406700 step time: 00:00:00.280996 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:47:09,998 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 61.217 -30990 6709.4 -37700 -37700 0.00030478 7.6195e-05 0.00018572 6.6875e+05 2024-05-10 01:47:46,239 INFO [main.py:798]
{rank 0/128} MD step = 406800 step time: 00:00:00.310563 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:48:01,202 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 59.887 -31023 6563.6 -37586 -37586 0.00028573 3.8097e-05 0.00045717 6.6893e+05 2024-05-10 01:48:34,167 INFO [main.py:798]
{rank 0/128} MD step = 406900 step time: 00:00:00.323735 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:48:50,124 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 60.64 -30897 6646.2 -37543 -37543 7.6195e-05 9.5243e-05 0.00055241 6.6909e+05 2024-05-10 01:49:21,440 INFO [main.py:798]
{rank 0/128} MD step = 407000 step time: 00:00:00.318566 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:49:36,415 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 59.96 -30904 6571.6 -37475 -37475 0.00015239 0.00017144 0.00040002 6.6929e+05 2024-05-10 01:50:05,918 INFO [main.py:798]
{rank 0/128} MD step = 407100 step time: 00:00:00.318300 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:50:36,491 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 60.606 -30959 6642.5 -37602 -37602 0.00025478 0.00022858 0.00032383 6.6945e+05 2024-05-10 01:51:10,272 INFO [main.py:798]
{rank 0/128} MD step = 407200 step time: 00:00:00.358484 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:51:24,609 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 59.773 -31047 6551.2 -37599 -37599 0.00019049 -2.8573e-05 0.00038097 6.6964e+05 2024-05-10 01:51:54,642 INFO [main.py:798]
{rank 0/128} MD step = 407300 step time: 00:00:00.365449 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:52:10,100 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 59.489 -30852 6520 -37372 -37372 0.00020001 4.7622e-05 0.00045717 6.6984e+05 2024-05-10 01:52:42,199 INFO [main.py:798]
{rank 0/128} MD step = 407400 step time: 00:00:00.375614 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:52:55,277 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 59.667 -31055 6539.5 -37595 -37595 0.00026668 -7.6195e-05 0.00041907 6.7e+05 2024-05-10 01:53:28,456 INFO [main.py:798]
{rank 0/128} MD step = 407500 step time: 00:00:00.353935 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:53:40,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 60.696 -30914 6652.4 -37566 -37566 0.00020954 0.0002143 0.00036669 6.702e+05 2024-05-10 01:54:13,766 INFO [main.py:798]
{rank 0/128} MD step = 407600 step time: 00:00:00.320417 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:54:26,190 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 60.488 -30940 6629.5 -37570 -37570 0.00019049 0.00012382 0.00019049 6.7035e+05 2024-05-10 01:55:02,103 INFO [main.py:798]
{rank 0/128} MD step = 407700 step time: 00:00:00.316896 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:55:20,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407700 81540 60.24 -31099 6602.4 -37702 -37702 0.00019049 5.7146e-05 0.00030478 6.7054e+05 2024-05-10 01:55:52,031 INFO [main.py:798]
{rank 0/128} MD step = 407800 step time: 00:00:00.306139 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:56:20,023 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 60.555 -30915 6636.9 -37552 -37552 0.00020954 -6.667e-05 0.00038097 6.7074e+05 2024-05-10 01:56:54,255 INFO [main.py:798]
{rank 0/128} MD step = 407900 step time: 00:00:00.338435 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:57:09,031 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 60.017 -30987 6577.9 -37565 -37565 0.00019049 -0.00023335 0.0003143 6.709e+05 2024-05-10 01:57:41,707 INFO [main.py:798]
{rank 0/128} MD step = 408000 step time: 00:00:00.337084 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:57:54,819 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 59.765 -30957 6550.3 -37507 -37507 0.00020954 0.00011429 0.00030478 6.7111e+05 2024-05-10 01:58:30,551 INFO [main.py:798]
{rank 0/128} MD step = 408100 step time: 00:00:00.334674 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:58:44,623 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 60.189 -30999 6596.7 -37596 -37596 0.0004286 -0.00011905 0.00024763 6.7125e+05 2024-05-10 01:59:18,871 INFO [main.py:798]
{rank 0/128} MD step = 408200 step time: 00:00:00.337951 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 01:59:32,733 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 61.266 -30824 6714.9 -37539 -37539 0.00028573 -0.00013334 0.00036193 6.7144e+05 2024-05-10 02:00:09,216 INFO [main.py:798]
{rank 0/128} MD step = 408300 step time: 00:00:00.298559 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:00:22,339 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 59.647 -30923 6537.4 -37460 -37460 0.00032383 3.8097e-05 0.00049527 6.7162e+05 2024-05-10 02:00:57,316 INFO [main.py:798]
{rank 0/128} MD step = 408400 step time: 00:00:00.377602 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:01:10,908 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 61.494 -30850 6739.9 -37590 -37590 0.00022858 7.6195e-05 0.00028097 6.7177e+05 2024-05-10 02:01:45,349 INFO [main.py:798]
{rank 0/128} MD step = 408500 step time: 00:00:00.424784 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:02:03,508 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 59.993 -30984 6575.3 -37559 -37559 2.8573e-05 -0.00026668 0.00022858 6.7196e+05 2024-05-10 02:02:36,233 INFO [main.py:798]
{rank 0/128} MD step = 408600 step time: 00:00:00.383113 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:02:52,187 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 60.562 -30868 6637.6 -37506 -37506 0.00024763 0.00025716 0.0003905 6.7217e+05 2024-05-10 02:03:25,818 INFO [main.py:798]
{rank 0/128} MD step = 408700 step time: 00:00:00.381957 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:03:45,760 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 59.629 -30987 6535.5 -37523 -37523 0.00015239 0.00019049 0.00041907 6.7235e+05 2024-05-10 02:04:21,237 INFO [main.py:798]
{rank 0/128} MD step = 408800 step time: 00:00:00.376701 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:04:35,283 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 60.032 -30939 6579.6 -37519 -37519 0.00015239 7.1433e-05 0.00043812 6.7257e+05 2024-05-10 02:05:09,333 INFO [main.py:798]
{rank 0/128} MD step = 408900 step time: 00:00:00.303538 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:05:21,566 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 60.881 -30904 6672.7 -37577 -37577 0.00015239 9.5243e-05 0.00026668 6.7271e+05 2024-05-10 02:05:58,423 INFO [main.py:798]
{rank 0/128} MD step = 409000 step time: 00:00:00.336373 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:06:11,474 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 59.562 -31002 6528 -37530 -37530 0.00023335 -0.00010477 0.00049527 6.729e+05 2024-05-10 02:06:47,643 INFO [main.py:798]
{rank 0/128} MD step = 409100 step time: 00:00:00.302855 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:07:04,211 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 59.66 -31042 6538.8 -37581 -37581 0.00025716 0.00015239 0.00020954 6.7303e+05 2024-05-10 02:07:38,726 INFO [main.py:798]
{rank 0/128} MD step = 409200 step time: 00:00:00.365509 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:07:59,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 59.995 -30937 6575.6 -37513 -37513 0.00024763 -9.5243e-05 0.00040955 6.7323e+05 2024-05-10 02:08:33,887 INFO [main.py:798]
{rank 0/128} MD step = 409300 step time: 00:00:00.413708 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:08:49,330 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 60.168 -30925 6594.5 -37520 -37520 0.00030478 3.8097e-05 0.00025954 6.734e+05 2024-05-10 02:09:21,023 INFO [main.py:798]
{rank 0/128} MD step = 409400 step time: 00:00:00.396094 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:09:33,499 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 60.156 -30934 6593.2 -37527 -37527 0.00026668 8.5719e-05 0.00024763 6.7353e+05 2024-05-10 02:10:09,398 INFO [main.py:798]
{rank 0/128} MD step = 409500 step time: 00:00:00.374854 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:10:22,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 59.597 -30987 6532 -37519 -37519 0.00022858 0 0.00040002 6.7371e+05 2024-05-10 02:10:55,654 INFO [main.py:798]
{rank 0/128} MD step = 409600 step time: 00:00:00.271169 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:11:07,055 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 60.496 -30852 6630.5 -37482 -37482 9.5243e-05 0.00013334 0.00027621 6.7388e+05 2024-05-10 02:11:44,060 INFO [main.py:798]
{rank 0/128} MD step = 409700 step time: 00:00:00.307324 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:11:58,458 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 60.173 -30739 6595.1 -37334 -37334 0.00025716 0.00017144 0.00036193 6.7408e+05 2024-05-10 02:12:36,766 INFO [main.py:798]
{rank 0/128} MD step = 409800 step time: 00:00:00.307268 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:12:48,858 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 60.357 -30815 6615.2 -37430 -37430 0.0002143 7.6195e-05 0.00034288 6.7424e+05 2024-05-10 02:13:25,289 INFO [main.py:798]
{rank 0/128} MD step = 409900 step time: 00:00:00.418096 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:13:40,387 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 60.34 -30834 6613.3 -37447 -37447 0.00017144 -0.00016191 0.00022858 6.7442e+05 2024-05-10 02:14:15,783 INFO [main.py:798]
{rank 0/128} MD step = 410000 step time: 00:00:00.393807 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:14:27,750 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 60.435 -30882 6623.8 -37505 -37505 0.00024763 1.9049e-05 0.00041907 6.7457e+05 2024-05-10 02:15:04,641 INFO [main.py:798]
{rank 0/128} MD step = 410100 step time: 00:00:00.373524 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:15:18,507 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 59.487 -30942 6519.9 -37462 -37462 0.00023811 -0.00015239 0.00047622 6.7474e+05 2024-05-10 02:15:53,138 INFO [main.py:798]
{rank 0/128} MD step = 410200 step time: 00:00:00.364891 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:16:03,755 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 60.38 -30704 6617.7 -37322 -37322 0.00029525 -7.6195e-05 0.00038097 6.7496e+05 2024-05-10 02:16:36,598 INFO [main.py:798]
{rank 0/128} MD step = 410300 step time: 00:00:00.395514 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:16:52,343 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 58.981 -30926 6464.3 -37390 -37390 0.00011429 0.00015239 0.00032383 6.7514e+05 2024-05-10 02:17:27,176 INFO [main.py:798]
{rank 0/128} MD step = 410400 step time: 00:00:00.344584 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:17:52,036 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 59.19 -30920 6487.3 -37408 -37408 0.00022858 0 0.0004286 6.7529e+05 2024-05-10 02:18:28,379 INFO [main.py:798]
{rank 0/128} MD step = 410500 step time: 00:00:00.394014 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:18:43,673 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 59.526 -30915 6524.2 -37440 -37440 0.00026668 0.00011429 0.00013334 6.7545e+05 2024-05-10 02:19:18,226 INFO [main.py:798]
{rank 0/128} MD step = 410600 step time: 00:00:00.375924 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:19:30,483 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 60.037 -30945 6580.1 -37525 -37525 0 -0.00020954 0.00046669 6.7561e+05 2024-05-10 02:20:03,831 INFO [main.py:798]
{rank 0/128} MD step = 410700 step time: 00:00:00.315500 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:20:16,852 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 59.558 -30932 6527.6 -37459 -37459 -1.9049e-05 0.00019049 0.00027621 6.7578e+05 2024-05-10 02:20:52,607 INFO [main.py:798]
{rank 0/128} MD step = 410800 step time: 00:00:00.314334 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:21:04,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410800 82160 60.137 -31016 6591 -37607 -37607 0.00022858 9.5243e-06 0.00038097 6.7594e+05 2024-05-10 02:21:41,091 INFO [main.py:798]
{rank 0/128} MD step = 410900 step time: 00:00:00.379376 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:22:04,736 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 60.009 -30796 6577.1 -37373 -37373 0.00023811 -5.7146e-05 0.00040955 6.7612e+05 2024-05-10 02:22:39,836 INFO [main.py:798]
{rank 0/128} MD step = 411000 step time: 00:00:00.348932 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:22:52,180 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 60.952 -30729 6680.4 -37409 -37409 0.00028573 -0.00019049 0.00030478 6.7627e+05 2024-05-10 02:23:26,810 INFO [main.py:798]
{rank 0/128} MD step = 411100 step time: 00:00:00.391946 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:23:38,515 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 60.646 -30809 6646.9 -37456 -37456 0.00045717 -0.00015715 0.00026668 6.7642e+05 2024-05-10 02:24:15,582 INFO [main.py:798]
{rank 0/128} MD step = 411200 step time: 00:00:00.378527 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:24:29,261 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 59.443 -30919 6515 -37434 -37434 0.00032383 5.7146e-05 0.00054765 6.7659e+05 2024-05-10 02:25:05,903 INFO [main.py:798]
{rank 0/128} MD step = 411300 step time: 00:00:00.347042 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:25:18,834 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 60.174 -30942 6595.2 -37537 -37537 0.00028573 -9.5243e-05 0.00048574 6.7676e+05 2024-05-10 02:25:53,216 INFO [main.py:798]
{rank 0/128} MD step = 411400 step time: 00:00:00.313558 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:26:07,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 60.829 -30822 6666.9 -37489 -37489 0.00011429 4.286e-05 0.00031907 6.7696e+05 2024-05-10 02:26:41,048 INFO [main.py:798]
{rank 0/128} MD step = 411500 step time: 00:00:00.294178 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:26:56,002 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 59.476 -30974 6518.7 -37493 -37493 0.00034288 7.6195e-05 0.00051431 6.7711e+05 2024-05-10 02:27:30,669 INFO [main.py:798]
{rank 0/128} MD step = 411600 step time: 00:00:00.333983 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:27:45,144 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 60.241 -30888 6602.5 -37490 -37490 0.00015239 6.667e-05 0.00041907 6.7729e+05 2024-05-10 02:28:21,777 INFO [main.py:798]
{rank 0/128} MD step = 411700 step time: 00:00:00.330124 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:28:37,397 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 60.371 -30967 6616.7 -37584 -37584 0.00019049 -0.00011429 0.00028573 6.7746e+05 2024-05-10 02:29:11,191 INFO [main.py:798]
{rank 0/128} MD step = 411800 step time: 00:00:00.407632 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:29:25,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 60.477 -30876 6628.4 -37504 -37504 0.00015239 -6.667e-05 0.00024763 6.7759e+05 2024-05-10 02:30:02,486 INFO [main.py:798]
{rank 0/128} MD step = 411900 step time: 00:00:00.401647 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:30:17,477 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 59.796 -30942 6553.7 -37496 -37496 0.00026668 -1.9049e-05 0.00024763 6.778e+05 2024-05-10 02:30:47,728 INFO [main.py:798]
{rank 0/128} MD step = 412000 step time: 00:00:00.283612 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:31:00,733 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 59.419 -30927 6512.4 -37439 -37439 0.00022858 1.9049e-05 0.00040002 6.7798e+05 2024-05-10 02:31:36,613 INFO [main.py:798]
{rank 0/128} MD step = 412100 step time: 00:00:00.304859 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:31:52,053 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412100 82420 60.138 -30670 6591.2 -37261 -37261 0.00034288 0.00013334 0.00044764 6.7816e+05 2024-05-10 02:32:29,671 INFO [main.py:798]
{rank 0/128} MD step = 412200 step time: 00:00:00.293150 Performance: 35.146 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:32:45,074 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 59.569 -30861 6528.8 -37389 -37389 9.5243e-05 7.6195e-05 0.00032383 6.7832e+05 2024-05-10 02:33:24,207 INFO [main.py:798]
{rank 0/128} MD step = 412300 step time: 00:00:00.297328 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:33:42,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 60.74 -30871 6657.1 -37529 -37529 0.00015239 3.8097e-05 0.00038097 6.7847e+05 2024-05-10 02:34:19,924 INFO [main.py:798]
{rank 0/128} MD step = 412400 step time: 00:00:00.340391 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:34:31,545 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 59.108 -30867 6478.3 -37346 -37346 8.5719e-05 -6.667e-05 0.00034288 6.7868e+05 2024-05-10 02:35:07,722 INFO [main.py:798]
{rank 0/128} MD step = 412500 step time: 00:00:00.361513 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:35:22,250 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 60.868 -30852 6671.2 -37524 -37524 1.9049e-05 -0.00025716 0.00041907 6.788e+05 2024-05-10 02:35:59,787 INFO [main.py:798]
{rank 0/128} MD step = 412600 step time: 00:00:00.411669 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:36:12,557 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 58.752 -30966 6439.3 -37405 -37405 9.5243e-05 -0.00011429 0.00035002 6.7897e+05 2024-05-10 02:36:48,896 INFO [main.py:798]
{rank 0/128} MD step = 412700 step time: 00:00:00.391542 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:37:07,445 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 59.036 -30815 6470.4 -37285 -37285 0.00023811 3.8097e-05 0.00024763 6.7918e+05 2024-05-10 02:37:39,393 INFO [main.py:798]
{rank 0/128} MD step = 412800 step time: 00:00:00.373220 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:37:54,657 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 58.97 -30960 6463.1 -37423 -37423 7.6195e-05 5.7146e-05 0.00030478 6.7934e+05 2024-05-10 02:38:24,998 INFO [main.py:798]
{rank 0/128} MD step = 412900 step time: 00:00:00.322881 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:38:40,231 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 59.347 -30854 6504.5 -37358 -37358 0.00012858 -0.00015239 0.0003905 6.7951e+05 2024-05-10 02:39:15,564 INFO [main.py:798]
{rank 0/128} MD step = 413000 step time: 00:00:00.403534 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:39:36,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 60.41 -30757 6621 -37378 -37378 0.00029049 -7.6195e-05 0.00028573 6.7969e+05 2024-05-10 02:40:11,008 INFO [main.py:798]
{rank 0/128} MD step = 413100 step time: 00:00:00.406956 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:40:24,132 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 60.3 -30843 6608.9 -37452 -37452 0.00022858 7.6195e-05 0.00041907 6.7984e+05 2024-05-10 02:40:57,821 INFO [main.py:798]
{rank 0/128} MD step = 413200 step time: 00:00:00.410336 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:41:09,468 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 59.157 -30949 6483.7 -37433 -37433 0.0003905 0.00022858 0.00038097 6.7999e+05 2024-05-10 02:41:42,211 INFO [main.py:798]
{rank 0/128} MD step = 413300 step time: 00:00:00.398997 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:41:55,917 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 60.062 -30865 6582.9 -37448 -37448 0.00021906 8.5719e-05 0.00034288 6.8018e+05 2024-05-10 02:42:32,749 INFO [main.py:798]
{rank 0/128} MD step = 413400 step time: 00:00:00.370438 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:42:44,364 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 59.902 -30908 6565.4 -37473 -37473 0.00036669 -0.00018096 0.00044764 6.8034e+05 2024-05-10 02:43:17,604 INFO [main.py:798]
{rank 0/128} MD step = 413500 step time: 00:00:00.317759 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:43:32,124 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 60.227 -30743 6601 -37344 -37344 0.00011429 -0.00011429 0.00040002 6.8055e+05 2024-05-10 02:44:08,028 INFO [main.py:798]
{rank 0/128} MD step = 413600 step time: 00:00:00.329672 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:44:20,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413600 82720 60.856 -30697 6669.9 -37367 -37367 0.00015239 0.00017144 0.00019049 6.8074e+05 2024-05-10 02:44:56,949 INFO [main.py:798]
{rank 0/128} MD step = 413700 step time: 00:00:00.321932 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:45:11,021 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 60.262 -30850 6604.8 -37455 -37455 0 -0.00011429 0.00022382 6.8091e+05 2024-05-10 02:45:47,017 INFO [main.py:798]
{rank 0/128} MD step = 413800 step time: 00:00:00.322002 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:45:58,876 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 60.529 -30669 6634 -37303 -37303 0.00025716 0.00016191 0.00045717 6.811e+05 2024-05-10 02:46:33,209 INFO [main.py:798]
{rank 0/128} MD step = 413900 step time: 00:00:00.297619 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:46:46,772 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 60.183 -30929 6596.1 -37526 -37526 0.00015239 -9.5243e-06 0.00045717 6.8124e+05 2024-05-10 02:47:19,970 INFO [main.py:798]
{rank 0/128} MD step = 414000 step time: 00:00:00.279207 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:47:32,987 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 59.858 -30723 6560.5 -37284 -37284 0.00017144 0.00015239 0.0004286 6.8144e+05 2024-05-10 02:48:08,588 INFO [main.py:798]
{rank 0/128} MD step = 414100 step time: 00:00:00.295864 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:48:26,462 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 59.513 -30820 6522.8 -37342 -37342 0.00030478 0.00011429 0.00045717 6.816e+05 2024-05-10 02:49:01,056 INFO [main.py:798]
{rank 0/128} MD step = 414200 step time: 00:00:00.349972 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:49:13,130 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 60.527 -30607 6633.8 -37241 -37241 -0.00017144 0 0.00031907 6.8179e+05 2024-05-10 02:49:49,408 INFO [main.py:798]
{rank 0/128} MD step = 414300 step time: 00:00:00.326491 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:50:03,475 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 59.71 -30876 6544.3 -37421 -37421 0.00020954 -4.7622e-05 0.00030478 6.8196e+05 2024-05-10 02:50:43,708 INFO [main.py:798]
{rank 0/128} MD step = 414400 step time: 00:00:00.296366 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:50:56,872 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 59.594 -30917 6531.6 -37448 -37448 0.00030478 0.00024763 0.00022858 6.8214e+05 2024-05-10 02:51:33,913 INFO [main.py:798]
{rank 0/128} MD step = 414500 step time: 00:00:00.328173 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:51:47,808 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 59.985 -30663 6574.4 -37237 -37237 0.00024763 5.7146e-05 0.00034288 6.8237e+05 2024-05-10 02:52:23,925 INFO [main.py:798]
{rank 0/128} MD step = 414600 step time: 00:00:00.325426 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:52:37,740 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 60.206 -30798 6598.7 -37397 -37397 0.00028573 0.00015239 0.00040955 6.8251e+05 2024-05-10 02:53:13,032 INFO [main.py:798]
{rank 0/128} MD step = 414700 step time: 00:00:00.311045 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:53:26,951 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 59.164 -30968 6484.4 -37452 -37452 0.00011429 0.00022858 0.00033335 6.8266e+05 2024-05-10 02:53:57,297 INFO [main.py:798]
{rank 0/128} MD step = 414800 step time: 00:00:00.328469 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:54:10,179 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 60.632 -30764 6645.3 -37409 -37409 0.00014287 -0.00011429 0.00032383 6.8282e+05 2024-05-10 02:54:45,285 INFO [main.py:798]
{rank 0/128} MD step = 414900 step time: 00:00:00.373575 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:55:01,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 60.451 -30797 6625.5 -37423 -37423 0.00019049 9.5243e-06 0.00030478 6.8298e+05 2024-05-10 02:55:34,370 INFO [main.py:798]
{rank 0/128} MD step = 415000 step time: 00:00:00.373569 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:55:50,938 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 59.891 -30810 6564.1 -37374 -37374 0.00015239 0.00022858 0.00038097 6.8312e+05 2024-05-10 02:56:21,997 INFO [main.py:798]
{rank 0/128} MD step = 415100 step time: 00:00:00.380211 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:56:36,943 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 59.809 -30839 6555.1 -37394 -37394 0.00020954 -8.5719e-05 0.00049288 6.8332e+05 2024-05-10 02:57:10,944 INFO [main.py:798]
{rank 0/128} MD step = 415200 step time: 00:00:00.320184 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:57:28,709 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 59.632 -30951 6535.8 -37487 -37487 9.5243e-06 0.00026668 0.00030478 6.8349e+05 2024-05-10 02:58:02,073 INFO [main.py:798]
{rank 0/128} MD step = 415300 step time: 00:00:00.300878 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:58:17,325 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 60.976 -30770 6683.1 -37453 -37453 0.00023811 -0.00019049 0.0003905 6.8368e+05 2024-05-10 02:58:50,844 INFO [main.py:798]
{rank 0/128} MD step = 415400 step time: 00:00:00.320194 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:59:08,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415400 83080 59.625 -30902 6534.9 -37437 -37437 0.00030478 -3.8097e-05 0.00024763 6.8384e+05 2024-05-10 02:59:41,722 INFO [main.py:798]
{rank 0/128} MD step = 415500 step time: 00:00:00.347537 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 02:59:57,932 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 59.106 -30962 6478.1 -37440 -37440 0.00030478 7.1433e-05 0.00013334 6.8399e+05 2024-05-10 03:00:29,898 INFO [main.py:798]
{rank 0/128} MD step = 415600 step time: 00:00:00.335269 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:00:50,898 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 59.864 -30903 6561.2 -37464 -37464 0.00032383 0.00016191 0.00040002 6.8417e+05 2024-05-10 03:01:20,132 INFO [main.py:798]
{rank 0/128} MD step = 415700 step time: 00:00:00.269642 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:01:41,396 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 60.371 -30856 6616.7 -37473 -37473 0.00027621 7.6195e-05 0.00029525 6.8433e+05 2024-05-10 03:02:16,051 INFO [main.py:798]
{rank 0/128} MD step = 415800 step time: 00:00:00.337233 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:02:30,666 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 60.475 -30851 6628.2 -37479 -37479 0.00019049 0 0.00038097 6.8452e+05 2024-05-10 03:03:04,541 INFO [main.py:798]
{rank 0/128} MD step = 415900 step time: 00:00:00.349199 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:03:24,744 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 59.06 -31147 6473.1 -37620 -37620 0.00033335 -9.5243e-05 0.00025716 6.8465e+05 2024-05-10 03:03:53,759 INFO [main.py:798]
{rank 0/128} MD step = 416000 step time: 00:00:00.292525 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:04:06,343 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 59.887 -30920 6563.7 -37484 -37484 0.00027621 7.6195e-05 0.00038097 6.8484e+05 2024-05-10 03:04:40,793 INFO [main.py:798]
{rank 0/128} MD step = 416100 step time: 00:00:00.343333 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:05:02,194 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 60.247 -30921 6603.1 -37524 -37524 0.00024763 5.7146e-05 0.00027621 6.8499e+05 2024-05-10 03:05:35,611 INFO [main.py:798]
{rank 0/128} MD step = 416200 step time: 00:00:00.297286 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:05:50,540 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 60.609 -30923 6642.8 -37566 -37566 0.00015001 0.0003143 0.00038097 6.8514e+05 2024-05-10 03:06:23,699 INFO [main.py:798]
{rank 0/128} MD step = 416300 step time: 00:00:00.353410 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:06:41,347 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 60.655 -30841 6647.9 -37488 -37488 0.00026668 -6.667e-05 0.00021906 6.8534e+05 2024-05-10 03:07:15,382 INFO [main.py:798]
{rank 0/128} MD step = 416400 step time: 00:00:00.317289 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:07:29,121 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 59.753 -31121 6549 -37670 -37670 0.00022858 -6.667e-05 0.00038335 6.855e+05 2024-05-10 03:08:05,221 INFO [main.py:798]
{rank 0/128} MD step = 416500 step time: 00:00:00.340020 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:08:22,505 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 60.201 -30728 6598.1 -37326 -37326 0.00020954 9.5243e-05 0.00043812 6.8572e+05 2024-05-10 03:08:58,053 INFO [main.py:798]
{rank 0/128} MD step = 416600 step time: 00:00:00.353738 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:09:12,749 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 60.29 -30919 6607.8 -37527 -37527 0.00028573 0.00015239 0.00024763 6.8586e+05 2024-05-10 03:09:42,949 INFO [main.py:798]
{rank 0/128} MD step = 416700 step time: 00:00:00.341653 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:09:59,462 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 59.686 -30942 6541.7 -37484 -37484 0.0003143 9.5243e-05 0.00034288 6.8605e+05 2024-05-10 03:10:30,424 INFO [main.py:798]
{rank 0/128} MD step = 416800 step time: 00:00:00.375836 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:10:43,230 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 59.567 -30974 6528.7 -37503 -37503 0.00030478 9.5243e-06 0.00040002 6.8617e+05 2024-05-10 03:11:16,060 INFO [main.py:798]
{rank 0/128} MD step = 416900 step time: 00:00:00.318342 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:11:32,305 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 60.164 -30966 6594.1 -37560 -37560 0.00028573 0.00026668 0.00038097 6.8636e+05 2024-05-10 03:12:07,602 INFO [main.py:798]
{rank 0/128} MD step = 417000 step time: 00:00:00.348714 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:12:25,157 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 60.273 -30888 6606 -37494 -37494 0.00029049 3.8097e-05 0.0004905 6.8655e+05 2024-05-10 03:12:59,705 INFO [main.py:798]
{rank 0/128} MD step = 417100 step time: 00:00:00.314818 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:13:18,179 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 59.372 -30968 6507.2 -37475 -37475 0.00030478 -6.667e-05 0.00041907 6.8672e+05 2024-05-10 03:13:50,602 INFO [main.py:798]
{rank 0/128} MD step = 417200 step time: 00:00:00.406662 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:14:04,444 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 59.534 -31082 6525 -37607 -37607 0.00022858 2.8573e-05 0.00043812 6.869e+05 2024-05-10 03:14:38,325 INFO [main.py:798]
{rank 0/128} MD step = 417300 step time: 00:00:00.289550 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:14:56,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 60.242 -30856 6602.6 -37458 -37458 0.00016191 0.00011429 0.00030478 6.8712e+05 2024-05-10 03:15:29,039 INFO [main.py:798]
{rank 0/128} MD step = 417400 step time: 00:00:00.352752 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:15:43,761 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 59.541 -30870 6525.7 -37395 -37395 0.00015239 7.6195e-05 0.00032383 6.8729e+05 2024-05-10 03:16:17,136 INFO [main.py:798]
{rank 0/128} MD step = 417500 step time: 00:00:00.344105 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:16:33,447 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 60.822 -30831 6666.2 -37497 -37497 0.00019049 2.8573e-05 0.00038097 6.8746e+05 2024-05-10 03:17:03,628 INFO [main.py:798]
{rank 0/128} MD step = 417600 step time: 00:00:00.329804 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:17:17,256 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 59.721 -30989 6545.5 -37535 -37535 0.00028573 0.00026668 0.00036193 6.8764e+05 2024-05-10 03:17:52,998 INFO [main.py:798]
{rank 0/128} MD step = 417700 step time: 00:00:00.303220 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:18:07,321 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 60.081 -30978 6584.9 -37563 -37563 0.00019049 -0.00011429 0.00036669 6.8781e+05 2024-05-10 03:18:41,208 INFO [main.py:798]
{rank 0/128} MD step = 417800 step time: 00:00:00.324556 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:18:56,136 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 61.104 -30774 6697.1 -37471 -37471 0.00011429 -9.5243e-06 0.00036193 6.8802e+05 2024-05-10 03:19:28,944 INFO [main.py:798]
{rank 0/128} MD step = 417900 step time: 00:00:00.305004 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:19:45,819 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 59.789 -30853 6553 -37406 -37406 0.00012382 7.6195e-05 0.00022858 6.8819e+05 2024-05-10 03:20:19,541 INFO [main.py:798]
{rank 0/128} MD step = 418000 step time: 00:00:00.351354 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:20:33,199 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 58.841 -31101 6449.1 -37550 -37550 0.00034288 -0.00017144 0.00026668 6.8835e+05 2024-05-10 03:21:05,422 INFO [main.py:798]
{rank 0/128} MD step = 418100 step time: 00:00:00.282120 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:21:18,618 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 60.621 -30830 6644.2 -37474 -37474 0.00015239 0.00011429 0.00030954 6.8852e+05 2024-05-10 03:21:53,237 INFO [main.py:798]
{rank 0/128} MD step = 418200 step time: 00:00:00.303080 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:22:03,689 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 59.886 -30996 6563.6 -37560 -37560 0.00026668 -0.00041907 0.00034288 6.8869e+05 2024-05-10 03:22:39,113 INFO [main.py:798]
{rank 0/128} MD step = 418300 step time: 00:00:00.283981 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:22:51,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 58.326 -31237 6392.6 -37630 -37630 0.00015239 0.00015239 0.00038097 6.8886e+05 2024-05-10 03:23:29,598 INFO [main.py:798]
{rank 0/128} MD step = 418400 step time: 00:00:00.283993 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:24:02,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418400 83680 60.332 -31043 6612.5 -37655 -37655 0.00015239 0.00017144 0.00030478 6.89e+05 2024-05-10 03:24:36,183 INFO [main.py:798]
{rank 0/128} MD step = 418500 step time: 00:00:00.307727 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:24:51,600 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 60.14 -30889 6591.4 -37481 -37481 2.8573e-05 -9.5243e-05 0.00036193 6.892e+05 2024-05-10 03:25:28,989 INFO [main.py:798]
{rank 0/128} MD step = 418600 step time: 00:00:00.319885 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:25:43,531 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 58.727 -31115 6436.6 -37552 -37552 0.00030478 -3.8097e-05 0.00030478 6.8937e+05 2024-05-10 03:26:22,295 INFO [main.py:798]
{rank 0/128} MD step = 418700 step time: 00:00:00.350408 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:26:36,248 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 60.887 -30865 6673.3 -37538 -37538 0.00017144 -0.00026668 0.00046669 6.8952e+05 2024-05-10 03:27:09,677 INFO [main.py:798]
{rank 0/128} MD step = 418800 step time: 00:00:00.362256 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:27:26,179 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 59.448 -30897 6515.5 -37412 -37412 0.00023811 2.3811e-05 0.00033335 6.897e+05 2024-05-10 03:28:00,257 INFO [main.py:798]
{rank 0/128} MD step = 418900 step time: 00:00:00.391266 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:28:12,626 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 60.153 -30885 6592.9 -37478 -37478 0.00013334 -0.00011905 0.00055241 6.8989e+05 2024-05-10 03:28:47,242 INFO [main.py:798]
{rank 0/128} MD step = 419000 step time: 00:00:00.375744 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:29:07,256 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 59.855 -30885 6560.1 -37445 -37445 0.00019049 0.00015239 0.00038097 6.9004e+05 2024-05-10 03:29:37,791 INFO [main.py:798]
{rank 0/128} MD step = 419100 step time: 00:00:00.268104 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:29:51,436 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 59.651 -30915 6537.8 -37453 -37453 3.8097e-05 0.00011429 0.00041907 6.9023e+05 2024-05-10 03:30:25,523 INFO [main.py:798]
{rank 0/128} MD step = 419200 step time: 00:00:00.290597 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:30:39,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419200 83840 60.101 -31046 6587.2 -37634 -37634 0.00017144 0.00013334 0.00044764 6.9037e+05 2024-05-10 03:31:11,197 INFO [main.py:798]
{rank 0/128} MD step = 419300 step time: 00:00:00.249998 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:31:28,398 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 59.867 -30949 6561.5 -37510 -37510 9.5243e-05 3.8097e-05 0.00040002 6.9054e+05 2024-05-10 03:32:03,253 INFO [main.py:798]
{rank 0/128} MD step = 419400 step time: 00:00:00.292690 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:32:20,949 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 59.078 -30963 6475.1 -37438 -37438 0.00019049 -6.1908e-05 0.00027621 6.9076e+05 2024-05-10 03:32:55,459 INFO [main.py:798]
{rank 0/128} MD step = 419500 step time: 00:00:00.345644 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:33:08,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 59.204 -30934 6488.9 -37423 -37423 0.00013334 0.00015239 0.00034288 6.9091e+05 2024-05-10 03:33:43,358 INFO [main.py:798]
{rank 0/128} MD step = 419600 step time: 00:00:00.364904 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:33:54,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419600 83920 59.669 -31080 6539.8 -37619 -37619 0.00015239 -3.8097e-05 0.00038097 6.9106e+05 2024-05-10 03:34:29,325 INFO [main.py:798]
{rank 0/128} MD step = 419700 step time: 00:00:00.315551 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:34:49,304 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 59.678 -31015 6540.7 -37556 -37556 0.00036193 7.6195e-05 0.00038097 6.9124e+05 2024-05-10 03:35:24,852 INFO [main.py:798]
{rank 0/128} MD step = 419800 step time: 00:00:00.418068 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:35:40,672 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 60.171 -30897 6594.9 -37491 -37491 0.00022858 -3.8097e-05 0.0003524 6.9145e+05 2024-05-10 03:36:19,180 INFO [main.py:798]
{rank 0/128} MD step = 419900 step time: 00:00:00.370855 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:36:34,009 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 59.672 -31011 6540.1 -37551 -37551 5.7146e-05 0.00015239 0.00032383 6.9163e+05 2024-05-10 03:37:09,782 INFO [main.py:798]
{rank 0/128} MD step = 420000 step time: 00:00:00.362319 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:37:17,896 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 60.395 -30988 6619.4 -37608 -37608 0.00013334 0.00028573 0.00030478 6.9177e+05 2024-05-10 03:37:54,608 INFO [main.py:798]
{rank 0/128} MD step = 420100 step time: 00:00:00.414290 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:38:08,389 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 60.194 -30943 6597.4 -37540 -37540 0.00022858 0.00013334 0.00027144 6.9194e+05 2024-05-10 03:38:41,975 INFO [main.py:798]
{rank 0/128} MD step = 420200 step time: 00:00:00.389779 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:38:55,477 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 59.728 -31033 6546.3 -37579 -37579 0.00028573 0.00019049 0.00034288 6.9212e+05 2024-05-10 03:39:27,352 INFO [main.py:798]
{rank 0/128} MD step = 420300 step time: 00:00:00.281137 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:39:43,393 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 60.397 -30880 6619.6 -37499 -37499 0.00018096 -0.0001381 0.00041907 6.9227e+05 2024-05-10 03:40:19,063 INFO [main.py:798]
{rank 0/128} MD step = 420400 step time: 00:00:00.302658 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:40:32,550 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 61.244 -30878 6712.4 -37590 -37590 0.00026668 0.00011429 0.00032383 6.9246e+05 2024-05-10 03:41:08,227 INFO [main.py:798]
{rank 0/128} MD step = 420500 step time: 00:00:00.405323 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:41:21,394 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 59.927 -30911 6568.1 -37479 -37479 0.00017144 8.5719e-05 0.00042383 6.9264e+05 2024-05-10 03:41:58,735 INFO [main.py:798]
{rank 0/128} MD step = 420600 step time: 00:00:00.353921 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-10 03:42:16,556 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 59.267 -30843 6495.7 -37339 -37339 0.00018096 0.00013334 0.00041907 6.9285e+05 2024-05-10 03:42:49,286 INFO [main.py:798]
{rank 0/128} MD step = 420700 step time: 00:00:00.343986 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:43:04,124 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 60.055 -31022 6582.1 -37604 -37604 0.00015239 0.00011429 0.00032383 6.9299e+05 2024-05-10 03:43:39,327 INFO [main.py:798]
{rank 0/128} MD step = 420800 step time: 00:00:00.336070 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:43:57,778 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 59.202 -30982 6488.6 -37471 -37471 3.8097e-05 0.00016668 0.00038097 6.9315e+05 2024-05-10 03:44:31,033 INFO [main.py:798]
{rank 0/128} MD step = 420900 step time: 00:00:00.276733 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:44:47,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420900 84180 59.488 -31085 6520 -37605 -37605 0.00014287 0.00017144 0.00038097 6.9333e+05 2024-05-10 03:45:21,043 INFO [main.py:798]
{rank 0/128} MD step = 421000 step time: 00:00:00.306746 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:45:37,704 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 60.262 -30952 6604.8 -37557 -37557 7.6195e-05 0.00011429 0.00040002 6.9349e+05 2024-05-10 03:46:12,392 INFO [main.py:798]
{rank 0/128} MD step = 421100 step time: 00:00:00.316378 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:46:26,232 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 60.895 -30974 6674.1 -37649 -37649 0.00013334 0.00022858 0.00040002 6.9364e+05 2024-05-10 03:47:04,257 INFO [main.py:798]
{rank 0/128} MD step = 421200 step time: 00:00:00.327568 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:47:23,148 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 60.225 -30907 6600.8 -37508 -37508 0.00030478 4.7622e-05 0.00030478 6.938e+05 2024-05-10 03:47:53,976 INFO [main.py:798]
{rank 0/128} MD step = 421300 step time: 00:00:00.273629 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:48:13,136 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 59.227 -30876 6491.4 -37367 -37367 0.00021906 -3.3335e-05 0.00028573 6.9401e+05 2024-05-10 03:48:50,669 INFO [main.py:798]
{rank 0/128} MD step = 421400 step time: 00:00:00.289230 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:49:03,547 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 59.563 -31000 6528.2 -37528 -37528 7.6195e-05 0.00010477 0.00047146 6.9416e+05 2024-05-10 03:49:37,443 INFO [main.py:798]
{rank 0/128} MD step = 421500 step time: 00:00:00.309041 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:49:56,174 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 60.385 -30757 6618.3 -37376 -37376 0.00020001 9.5243e-05 0.00027621 6.9434e+05 2024-05-10 03:50:35,250 INFO [main.py:798]
{rank 0/128} MD step = 421600 step time: 00:00:00.293299 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:50:48,678 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 60.494 -30888 6630.2 -37518 -37518 0.00025716 -5.7146e-05 0.0003524 6.9452e+05 2024-05-10 03:51:24,557 INFO [main.py:798]
{rank 0/128} MD step = 421700 step time: 00:00:00.310162 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:51:40,145 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 58.871 -31071 6452.3 -37524 -37524 0.00015239 0.00011429 0.00043812 6.9469e+05 2024-05-10 03:52:15,413 INFO [main.py:798]
{rank 0/128} MD step = 421800 step time: 00:00:00.329251 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:52:30,011 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 61.187 -30887 6706.1 -37593 -37593 0.00015239 4.7622e-05 0.00040002 6.9485e+05 2024-05-10 03:53:05,034 INFO [main.py:798]
{rank 0/128} MD step = 421900 step time: 00:00:00.318942 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:53:17,546 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 60.575 -30981 6639.1 -37620 -37620 0.00013334 -1.4287e-05 0.00038097 6.9503e+05 2024-05-10 03:53:53,999 INFO [main.py:798]
{rank 0/128} MD step = 422000 step time: 00:00:00.377730 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:54:08,663 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 60.558 -30750 6637.3 -37387 -37387 0.00019049 0.00013334 0.00049527 6.952e+05 2024-05-10 03:54:43,953 INFO [main.py:798]
{rank 0/128} MD step = 422100 step time: 00:00:00.301496 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:55:01,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422100 84420 60.321 -30964 6611.3 -37575 -37575 6.667e-05 0.00011429 0.00043812 6.9534e+05 2024-05-10 03:55:35,325 INFO [main.py:798]
{rank 0/128} MD step = 422200 step time: 00:00:00.322883 Performance: 35.134 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:55:57,164 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 59.661 -30870 6538.9 -37408 -37408 0.00017144 0.00011429 0.00041907 6.9556e+05 2024-05-10 03:56:33,100 INFO [main.py:798]
{rank 0/128} MD step = 422300 step time: 00:00:00.333269 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:56:48,010 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 59.779 -30914 6551.8 -37466 -37466 0.00019525 0.00014287 0.00038097 6.9575e+05 2024-05-10 03:57:25,352 INFO [main.py:798]
{rank 0/128} MD step = 422400 step time: 00:00:00.417301 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:57:39,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422400 84480 59.205 -30931 6488.9 -37420 -37420 0.00011905 -3.8097e-05 0.00043812 6.9593e+05 2024-05-10 03:58:14,657 INFO [main.py:798]
{rank 0/128} MD step = 422500 step time: 00:00:00.349516 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:58:28,409 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 60.159 -30879 6593.5 -37472 -37472 0.00022858 0.00019049 0.00032859 6.9612e+05 2024-05-10 03:59:04,517 INFO [main.py:798]
{rank 0/128} MD step = 422600 step time: 00:00:00.366724 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 03:59:25,792 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 60.569 -30735 6638.4 -37374 -37374 0.00017144 0.00015239 0.00038097 6.9631e+05 2024-05-10 04:00:05,005 INFO [main.py:798]
{rank 0/128} MD step = 422700 step time: 00:00:00.317354 Performance: 35.130 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:00:19,819 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 60.391 -30853 6619 -37472 -37472 7.6195e-05 -9.5243e-06 0.00047622 6.9646e+05 2024-05-10 04:00:56,900 INFO [main.py:798]
{rank 0/128} MD step = 422800 step time: 00:00:00.296094 Performance: 35.129 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:01:10,397 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 60.298 -30903 6608.7 -37511 -37511 0.00019287 -9.5243e-05 0.00028573 6.9662e+05 2024-05-10 04:01:45,290 INFO [main.py:798]
{rank 0/128} MD step = 422900 step time: 00:00:00.333571 Performance: 35.130 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:01:58,637 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 59.886 -31020 6563.6 -37584 -37584 0.00013334 -0.00011429 0.00040002 6.9681e+05 2024-05-10 04:02:33,244 INFO [main.py:798]
{rank 0/128} MD step = 423000 step time: 00:00:00.360230 Performance: 35.130 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:02:53,946 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 60.167 -30974 6594.3 -37568 -37568 0.00024763 -9.5243e-06 0.00040002 6.9697e+05 2024-05-10 04:03:28,604 INFO [main.py:798]
{rank 0/128} MD step = 423100 step time: 00:00:00.295489 Performance: 35.129 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:03:53,517 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 60.435 -30851 6623.7 -37475 -37475 5.2384e-05 0.00017144 0.00037145 6.9716e+05 2024-05-10 04:04:27,067 INFO [main.py:798]
{rank 0/128} MD step = 423200 step time: 00:00:00.325889 Performance: 35.127 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:04:44,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 59.587 -30991 6530.8 -37521 -37521 0.00017144 0 0.00038097 6.9732e+05 2024-05-10 04:05:15,783 INFO [main.py:798]
{rank 0/128} MD step = 423300 step time: 00:00:00.350571 Performance: 35.127 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:05:34,940 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 60.012 -30810 6577.4 -37387 -37387 -1.9049e-05 -5.7146e-05 0.00036193 6.9753e+05 2024-05-10 04:06:08,794 INFO [main.py:798]
{rank 0/128} MD step = 423400 step time: 00:00:00.308480 Performance: 35.127 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:06:25,137 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 60.255 -31000 6604.1 -37604 -37604 0.00017144 3.8097e-05 0.00024763 6.9767e+05 2024-05-10 04:06:58,146 INFO [main.py:798]
{rank 0/128} MD step = 423500 step time: 00:00:00.350967 Performance: 35.127 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:07:12,148 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 60.1 -30976 6587 -37563 -37563 9.5243e-05 0.00013334 0.00049527 6.9786e+05 2024-05-10 04:07:51,161 INFO [main.py:798]
{rank 0/128} MD step = 423600 step time: 00:00:00.371039 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:08:06,589 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 60.323 -30923 6611.5 -37534 -37534 0.00022858 3.8097e-05 0.00040002 6.9804e+05 2024-05-10 04:08:42,501 INFO [main.py:798]
{rank 0/128} MD step = 423700 step time: 00:00:00.356423 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:08:56,922 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 60.3 -30978 6609 -37587 -37587 0.00029049 0 0.00032383 6.9819e+05 2024-05-10 04:09:31,160 INFO [main.py:798]
{rank 0/128} MD step = 423800 step time: 00:00:00.316767 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:09:43,719 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 59.535 -31025 6525.1 -37550 -37550 0.00011429 -5.2384e-05 0.00038097 6.9839e+05 2024-05-10 04:10:18,222 INFO [main.py:798]
{rank 0/128} MD step = 423900 step time: 00:00:00.348651 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:10:31,430 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 60.171 -30936 6594.9 -37531 -37531 0.00015239 -0.00020954 0.00019049 6.9856e+05 2024-05-10 04:11:07,829 INFO [main.py:798]
{rank 0/128} MD step = 424000 step time: 00:00:00.319343 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:11:24,236 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 59.088 -31188 6476.2 -37664 -37664 0.00015239 0.00028573 0.00030478 6.987e+05 2024-05-10 04:11:57,281 INFO [main.py:798]
{rank 0/128} MD step = 424100 step time: 00:00:00.367645 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:12:15,651 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 59.786 -30967 6552.6 -37519 -37519 0.00024763 -2.3811e-05 0.00030478 6.9888e+05 2024-05-10 04:12:47,809 INFO [main.py:798]
{rank 0/128} MD step = 424200 step time: 00:00:00.320772 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:13:00,197 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 60.412 -30825 6621.2 -37446 -37446 0.00030478 -7.6195e-05 0.00024763 6.9907e+05 2024-05-10 04:13:37,704 INFO [main.py:798]
{rank 0/128} MD step = 424300 step time: 00:00:00.340543 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:13:50,864 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 59.624 -30985 6534.8 -37520 -37520 0.00022858 -8.5719e-05 0.00040002 6.9921e+05 2024-05-10 04:14:26,776 INFO [main.py:798]
{rank 0/128} MD step = 424400 step time: 00:00:00.276562 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:14:53,973 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 59.375 -31136 6507.6 -37643 -37643 0.00025716 -7.6195e-05 0.00029049 6.9938e+05 2024-05-10 04:15:31,708 INFO [main.py:798]
{rank 0/128} MD step = 424500 step time: 00:00:00.284184 Performance: 35.123 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:15:43,197 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 60.905 -30748 6675.3 -37423 -37423 8.5719e-05 0.00010477 0.00028573 6.9954e+05 2024-05-10 04:16:19,834 INFO [main.py:798]
{rank 0/128} MD step = 424600 step time: 00:00:00.268790 Performance: 35.123 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:16:36,321 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 59.847 -30958 6559.3 -37517 -37517 0.00026668 0.00014287 0.00032383 6.9971e+05 2024-05-10 04:17:09,626 INFO [main.py:798]
{rank 0/128} MD step = 424700 step time: 00:00:00.287467 Performance: 35.123 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:17:44,107 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 60.019 -30955 6578.2 -37533 -37533 0.00020954 0.00020954 0.00050479 6.999e+05 2024-05-10 04:18:17,556 INFO [main.py:798]
{rank 0/128} MD step = 424800 step time: 00:00:00.423787 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:18:32,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 60.25 -30969 6603.5 -37572 -37572 0.00017144 5.7146e-05 0.00050479 7.0006e+05 2024-05-10 04:19:04,568 INFO [main.py:798]
{rank 0/128} MD step = 424900 step time: 00:00:00.393603 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:19:19,409 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 59.606 -31033 6532.8 -37566 -37566 0.00012382 -3.8097e-05 0.00045717 7.0021e+05 2024-05-10 04:19:57,407 INFO [main.py:798]
{rank 0/128} MD step = 425000 step time: 00:00:00.344747 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:20:11,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 59.05 -31027 6472 -37499 -37499 0.00022858 9.5243e-05 0.00051431 7.0038e+05 2024-05-10 04:20:45,214 INFO [main.py:798]
{rank 0/128} MD step = 425100 step time: 00:00:00.400594 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:20:59,522 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 60.464 -31100 6626.9 -37727 -37727 0.00019049 -3.8097e-05 0.00022858 7.0052e+05 2024-05-10 04:21:30,385 INFO [main.py:798]
{rank 0/128} MD step = 425200 step time: 00:00:00.368823 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:21:46,145 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 59.725 -31017 6546 -37563 -37563 0.00014763 0.00013334 0.00049527 7.0073e+05 2024-05-10 04:22:19,169 INFO [main.py:798]
{rank 0/128} MD step = 425300 step time: 00:00:00.323704 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:22:34,857 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 59.986 -30858 6574.5 -37433 -37433 0.00013334 5.7146e-05 0.00033335 7.0092e+05 2024-05-10 04:23:10,064 INFO [main.py:798]
{rank 0/128} MD step = 425400 step time: 00:00:00.371625 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:23:22,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 59.629 -30952 6535.4 -37487 -37487 0.00030478 5.7146e-05 0.00053336 7.0107e+05 2024-05-10 04:23:54,313 INFO [main.py:798]
{rank 0/128} MD step = 425500 step time: 00:00:00.399229 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:24:11,150 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 60.145 -30882 6592 -37474 -37474 0.00022858 -6.667e-05 0.00030478 7.0124e+05 2024-05-10 04:24:43,162 INFO [main.py:798]
{rank 0/128} MD step = 425600 step time: 00:00:00.319038 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:24:59,356 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 60.716 -30878 6654.5 -37533 -37533 0.00013334 0 0.00041907 7.0139e+05 2024-05-10 04:25:37,473 INFO [main.py:798]
{rank 0/128} MD step = 425700 step time: 00:00:00.333453 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:25:51,800 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 60.02 -30974 6578.3 -37552 -37552 0.00022858 0.00027621 0.00030478 7.0156e+05 2024-05-10 04:26:26,642 INFO [main.py:798]
{rank 0/128} MD step = 425800 step time: 00:00:00.350558 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:26:38,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 59.946 -30960 6570.1 -37531 -37531 0.00024763 0.00020954 0.00027144 7.0173e+05 2024-05-10 04:27:16,176 INFO [main.py:798]
{rank 0/128} MD step = 425900 step time: 00:00:00.367874 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:27:29,264 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 59.962 -30851 6571.9 -37423 -37423 0.00015239 0.00011905 0.00048574 7.0189e+05 2024-05-10 04:27:59,649 INFO [main.py:798]
{rank 0/128} MD step = 426000 step time: 00:00:00.317621 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:28:15,415 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 59.492 -30912 6520.5 -37433 -37433 9.5243e-05 0.00026668 0.00038097 7.0207e+05 2024-05-10 04:28:49,977 INFO [main.py:798]
{rank 0/128} MD step = 426100 step time: 00:00:00.306202 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:29:02,321 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 60.067 -30907 6583.4 -37490 -37490 0.00024763 0.00011429 0.00026668 7.0223e+05 2024-05-10 04:29:37,940 INFO [main.py:798]
{rank 0/128} MD step = 426200 step time: 00:00:00.345762 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:29:52,870 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 60.211 -30743 6599.2 -37342 -37342 0.00017144 0.00014287 0.0003524 7.0239e+05 2024-05-10 04:30:26,233 INFO [main.py:798]
{rank 0/128} MD step = 426300 step time: 00:00:00.315285 Performance: 35.122 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:30:37,874 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 59.818 -30896 6556.1 -37452 -37452 0.00023811 3.8097e-05 0.00030478 7.0251e+05 2024-05-10 04:31:12,130 INFO [main.py:798]
{rank 0/128} MD step = 426400 step time: 00:00:00.385011 Performance: 35.122 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:31:29,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426400 85280 59.276 -30955 6496.7 -37452 -37452 0.00019049 -0.00011429 0.00030478 7.027e+05 2024-05-10 04:32:02,930 INFO [main.py:798]
{rank 0/128} MD step = 426500 step time: 00:00:00.344324 Performance: 35.122 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:32:15,909 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 60.737 -30863 6656.8 -37520 -37520 0.00022858 -4.286e-05 0.00030478 7.0284e+05 2024-05-10 04:32:53,885 INFO [main.py:798]
{rank 0/128} MD step = 426600 step time: 00:00:00.359047 Performance: 35.122 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:33:08,645 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 60.284 -30883 6607.2 -37490 -37490 0.00021906 0.00011429 0.00049527 7.0301e+05 2024-05-10 04:33:41,914 INFO [main.py:798]
{rank 0/128} MD step = 426700 step time: 00:00:00.347726 Performance: 35.122 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:33:59,837 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 59.317 -30950 6501.2 -37451 -37451 0.00027621 7.6195e-05 0.00045717 7.0319e+05 2024-05-10 04:34:34,318 INFO [main.py:798]
{rank 0/128} MD step = 426800 step time: 00:00:00.311087 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:34:46,767 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 60.302 -30786 6609.1 -37395 -37395 0.00026668 0.00015239 0.00028097 7.0337e+05 2024-05-10 04:35:22,226 INFO [main.py:798]
{rank 0/128} MD step = 426900 step time: 00:00:00.360201 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:35:37,229 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 59.216 -30883 6490.2 -37373 -37373 0.00022858 0.00024763 0.00044764 7.0356e+05 2024-05-10 04:36:10,720 INFO [main.py:798]
{rank 0/128} MD step = 427000 step time: 00:00:00.378449 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:36:25,086 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 60.217 -30845 6599.8 -37445 -37445 0.00030478 -0.00011429 0.00041907 7.0369e+05 2024-05-10 04:36:59,284 INFO [main.py:798]
{rank 0/128} MD step = 427100 step time: 00:00:00.350410 Performance: 35.122 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-10 04:37:32,938 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 60.884 -30748 6672.9 -37421 -37421 0.00026668 0.00026668 0.00028573 7.0389e+05 2024-05-10 04:38:05,770 INFO [main.py:798]
{rank 0/128} MD step = 427200 step time: 00:00:00.399761 Performance: 35.119 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:38:33,585 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 60.277 -30868 6606.5 -37474 -37474 0.00022858 0.00011429 0.00019049 7.0406e+05 2024-05-10 04:39:05,697 INFO [main.py:798]
{rank 0/128} MD step = 427300 step time: 00:00:00.292586 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:39:19,834 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 59.644 -30887 6537 -37424 -37424 0.00022858 9.5243e-05 0.00041907 7.0419e+05 2024-05-10 04:40:00,935 INFO [main.py:798]
{rank 0/128} MD step = 427400 step time: 00:00:00.366986 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:40:14,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 59.956 -30851 6571.3 -37422 -37422 0.00022858 -9.5243e-06 0.00041907 7.0441e+05 2024-05-10 04:40:52,061 INFO [main.py:798]
{rank 0/128} MD step = 427500 step time: 00:00:00.409280 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:41:04,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 60.224 -30806 6600.6 -37407 -37407 0.00037383 -8.5719e-05 0.00047622 7.0458e+05 2024-05-10 04:41:41,408 INFO [main.py:798]
{rank 0/128} MD step = 427600 step time: 00:00:00.405387 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:41:56,115 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 59.9 -30875 6565.1 -37440 -37440 0 -0.00013334 0.00026668 7.0473e+05 2024-05-10 04:42:36,703 INFO [main.py:798]
{rank 0/128} MD step = 427700 step time: 00:00:00.394164 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:42:51,397 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 59.972 -30864 6573 -37437 -37437 0.00021906 9.5243e-05 0.00025954 7.0493e+05 2024-05-10 04:43:22,395 INFO [main.py:798]
{rank 0/128} MD step = 427800 step time: 00:00:00.335939 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:43:35,542 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 59.906 -30644 6565.8 -37210 -37210 0.00022858 -7.6195e-05 0.00033811 7.0512e+05 2024-05-10 04:44:09,429 INFO [main.py:798]
{rank 0/128} MD step = 427900 step time: 00:00:00.319959 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:44:33,144 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 60.104 -30764 6587.5 -37352 -37352 0.00022858 0.00026668 0.00038097 7.0529e+05 2024-05-10 04:45:06,109 INFO [main.py:798]
{rank 0/128} MD step = 428000 step time: 00:00:00.368965 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:45:19,353 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 60.216 -30775 6599.8 -37375 -37375 0.00015239 0.0001381 0.00039526 7.0548e+05 2024-05-10 04:45:55,635 INFO [main.py:798]
{rank 0/128} MD step = 428100 step time: 00:00:00.420865 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:46:08,771 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 59.634 -30657 6536 -37193 -37193 0.00026668 0.00028573 0.0003524 7.0568e+05 2024-05-10 04:46:43,208 INFO [main.py:798]
{rank 0/128} MD step = 428200 step time: 00:00:00.480149 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:46:59,694 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 60.528 -30737 6634 -37371 -37371 0.00014287 0.00015239 0.00038097 7.0581e+05 2024-05-10 04:47:31,931 INFO [main.py:798]
{rank 0/128} MD step = 428300 step time: 00:00:00.396167 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:47:45,089 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 60.989 -30643 6684.5 -37328 -37328 0.00019049 0.00024763 0.00029525 7.06e+05 2024-05-10 04:48:17,205 INFO [main.py:798]
{rank 0/128} MD step = 428400 step time: 00:00:00.307603 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:48:30,809 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 60.232 -30820 6601.5 -37421 -37421 0.00020954 0.00011429 0.00027621 7.0617e+05 2024-05-10 04:49:03,222 INFO [main.py:798]
{rank 0/128} MD step = 428500 step time: 00:00:00.313411 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:49:15,460 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 60.361 -30725 6615.6 -37341 -37341 0.00020001 -3.8097e-05 0.00038097 7.0632e+05 2024-05-10 04:49:50,664 INFO [main.py:798]
{rank 0/128} MD step = 428600 step time: 00:00:00.380119 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:50:05,598 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 59.362 -30795 6506.2 -37301 -37301 0.00029525 5.7146e-05 0.00024763 7.0651e+05 2024-05-10 04:50:38,915 INFO [main.py:798]
{rank 0/128} MD step = 428700 step time: 00:00:00.354743 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:50:54,197 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 59.661 -30906 6538.9 -37445 -37445 0.0002143 -0.00011429 0.00013334 7.0668e+05 2024-05-10 04:51:24,270 INFO [main.py:798]
{rank 0/128} MD step = 428800 step time: 00:00:00.322111 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:51:38,842 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 60.157 -30858 6593.3 -37451 -37451 0.00027621 0.00025716 0.00041907 7.0684e+05 2024-05-10 04:52:13,962 INFO [main.py:798]
{rank 0/128} MD step = 428900 step time: 00:00:00.332223 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:52:30,483 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 60.278 -30764 6606.6 -37370 -37370 0.00017144 0.00019049 0.00045717 7.07e+05 2024-05-10 04:53:05,034 INFO [main.py:798]
{rank 0/128} MD step = 429000 step time: 00:00:00.312975 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:53:20,610 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 60.324 -30826 6611.6 -37438 -37438 0.00030478 7.6195e-05 0.00017144 7.0717e+05 2024-05-10 04:53:59,777 INFO [main.py:798]
{rank 0/128} MD step = 429100 step time: 00:00:00.331838 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:54:12,529 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 60.744 -30561 6657.6 -37219 -37219 0.00026668 0.00019049 0.00044764 7.0739e+05 2024-05-10 04:54:47,198 INFO [main.py:798]
{rank 0/128} MD step = 429200 step time: 00:00:00.368678 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:55:03,109 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 60.528 -30672 6633.9 -37306 -37306 0.00018096 0.00026668 0.00045717 7.0755e+05 2024-05-10 04:55:36,996 INFO [main.py:798]
{rank 0/128} MD step = 429300 step time: 00:00:00.378206 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:55:47,854 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 60.469 -30603 6627.5 -37231 -37231 0.00011429 1.9049e-05 0.00034288 7.0773e+05 2024-05-10 04:56:24,290 INFO [main.py:798]
{rank 0/128} MD step = 429400 step time: 00:00:00.411660 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:56:41,235 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 59.328 -30777 6502.4 -37279 -37279 0.00028573 -0.00022858 0.00026668 7.0787e+05 2024-05-10 04:57:13,601 INFO [main.py:798]
{rank 0/128} MD step = 429500 step time: 00:00:00.396730 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:57:29,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 59.8 -30818 6554.2 -37372 -37372 0.00034288 5.2384e-05 0.00032383 7.0804e+05 2024-05-10 04:58:02,040 INFO [main.py:798]
{rank 0/128} MD step = 429600 step time: 00:00:00.395017 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:58:12,991 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 60.302 -30715 6609.2 -37324 -37324 0.00022858 -7.6195e-05 0.00038097 7.0821e+05 2024-05-10 04:58:49,773 INFO [main.py:798]
{rank 0/128} MD step = 429700 step time: 00:00:00.298339 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:59:08,694 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 60.833 -30712 6667.4 -37379 -37379 0.00024763 0.00025716 0.00040002 7.0838e+05 2024-05-10 04:59:41,916 INFO [main.py:798]
{rank 0/128} MD step = 429800 step time: 00:00:00.274800 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 04:59:55,714 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 59.299 -30860 6499.3 -37360 -37360 0.00010477 -0.00017144 0.00038097 7.0855e+05 2024-05-10 05:00:29,587 INFO [main.py:798]
{rank 0/128} MD step = 429900 step time: 00:00:00.300712 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:00:43,822 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 59.615 -30844 6533.9 -37378 -37378 0.00017144 0.00022858 5.2384e-05 7.0875e+05 2024-05-10 05:01:15,749 INFO [main.py:798]
{rank 0/128} MD step = 430000 step time: 00:00:00.329575 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:01:29,286 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 59.345 -30869 6504.3 -37374 -37374 0.00024763 1.9049e-05 0.00041907 7.0892e+05 2024-05-10 05:02:02,718 INFO [main.py:798]
{rank 0/128} MD step = 430100 step time: 00:00:00.307810 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:02:16,476 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 59.804 -30760 6554.6 -37315 -37315 0.00013334 1.9049e-05 0.00017144 7.0909e+05 2024-05-10 05:02:49,951 INFO [main.py:798]
{rank 0/128} MD step = 430200 step time: 00:00:00.297613 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:03:06,092 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 59.723 -30668 6545.8 -37214 -37214 0.00019049 5.7146e-05 0.00037621 7.0925e+05 2024-05-10 05:03:40,692 INFO [main.py:798]
{rank 0/128} MD step = 430300 step time: 00:00:00.293317 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:04:00,689 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 60.672 -30693 6649.8 -37343 -37343 2.8573e-05 0.00019049 0.00045717 7.0945e+05 2024-05-10 05:04:40,315 INFO [main.py:798]
{rank 0/128} MD step = 430400 step time: 00:00:00.323177 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:04:53,979 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 60.561 -30817 6637.6 -37454 -37454 0.00022858 1.9049e-05 0.0003143 7.0958e+05 2024-05-10 05:05:26,562 INFO [main.py:798]
{rank 0/128} MD step = 430500 step time: 00:00:00.332047 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:05:43,045 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 60.692 -30743 6651.9 -37395 -37395 9.5243e-05 4.7622e-05 0.00055241 7.0976e+05 2024-05-10 05:06:15,223 INFO [main.py:798]
{rank 0/128} MD step = 430600 step time: 00:00:00.325071 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:06:30,627 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 59.732 -30679 6546.7 -37226 -37226 0.00030478 -0.00010953 0.00034288 7.0993e+05 2024-05-10 05:07:07,010 INFO [main.py:798]
{rank 0/128} MD step = 430700 step time: 00:00:00.373761 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:07:20,197 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 59.965 -30903 6572.2 -37476 -37476 0.00022858 0.00013334 0.00032383 7.1008e+05 2024-05-10 05:07:53,873 INFO [main.py:798]
{rank 0/128} MD step = 430800 step time: 00:00:00.374954 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:08:05,616 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 61.105 -30750 6697.1 -37447 -37447 0.00027621 0.00016191 0.00038097 7.1022e+05 2024-05-10 05:08:38,165 INFO [main.py:798]
{rank 0/128} MD step = 430900 step time: 00:00:00.396318 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:08:52,551 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 59.571 -30904 6529 -37433 -37433 0.00030478 -7.6195e-05 0.0002524 7.1038e+05 2024-05-10 05:09:22,881 INFO [main.py:798]
{rank 0/128} MD step = 431000 step time: 00:00:00.300771 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:09:53,377 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 60.269 -30718 6605.5 -37323 -37323 0.00011429 -1.9049e-05 0.00045717 7.1058e+05 2024-05-10 05:10:25,210 INFO [main.py:798]
{rank 0/128} MD step = 431100 step time: 00:00:00.336466 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:10:42,102 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 59.81 -30699 6555.3 -37254 -37254 0.00026668 8.5719e-05 0.00037145 7.1079e+05 2024-05-10 05:11:13,829 INFO [main.py:798]
{rank 0/128} MD step = 431200 step time: 00:00:00.338530 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:11:31,008 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 59.889 -30792 6563.9 -37356 -37356 7.6195e-05 3.8097e-05 0.00041907 7.1094e+05 2024-05-10 05:12:08,039 INFO [main.py:798]
{rank 0/128} MD step = 431300 step time: 00:00:00.361697 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:12:21,228 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 60.964 -30638 6681.7 -37320 -37320 0.00012382 1.9049e-05 0.00038097 7.1111e+05 2024-05-10 05:12:55,953 INFO [main.py:798]
{rank 0/128} MD step = 431400 step time: 00:00:00.404980 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:13:17,760 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 61.788 -30539 6772.1 -37311 -37311 0.00028573 -0.00015239 0.0003905 7.1128e+05 2024-05-10 05:13:48,483 INFO [main.py:798]
{rank 0/128} MD step = 431500 step time: 00:00:00.399213 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:14:01,681 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 59.608 -31024 6533.1 -37557 -37557 0.00016191 0.00012382 0.00035716 7.114e+05 2024-05-10 05:14:32,533 INFO [main.py:798]
{rank 0/128} MD step = 431600 step time: 00:00:00.299506 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:14:47,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431600 86320 59.976 -30900 6573.5 -37473 -37473 0.00026668 -0.00010953 0.00041907 7.1156e+05 2024-05-10 05:15:20,818 INFO [main.py:798]
{rank 0/128} MD step = 431700 step time: 00:00:00.258244 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:15:45,344 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 59.953 -30722 6570.9 -37293 -37293 0.00026668 0 0.00038097 7.1179e+05 2024-05-10 05:16:21,149 INFO [main.py:798]
{rank 0/128} MD step = 431800 step time: 00:00:00.298455 Performance: 35.113 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:16:35,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431800 86360 60.346 -30846 6614 -37460 -37460 0.00015239 -0.00011429 0.00037621 7.1193e+05 2024-05-10 05:17:07,917 INFO [main.py:798]
{rank 0/128} MD step = 431900 step time: 00:00:00.281086 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:17:21,720 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 59.779 -30744 6551.8 -37296 -37296 7.6195e-05 0.00028573 0.00052384 7.1211e+05 2024-05-10 05:17:58,119 INFO [main.py:798]
{rank 0/128} MD step = 432000 step time: 00:00:00.331340 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-10 05:18:11,950 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 61.341 -30617 6723.1 -37340 -37340 0.00024763 0.00015715 0.00038097 7.1225e+05 2024-05-10 05:18:49,875 INFO [main.py:798]
{rank 0/128} MD step = 432100 step time: 00:00:00.291045 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:19:09,804 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 61.301 -30693 6718.6 -37411 -37411 0.00030478 0.00015239 0.00038097 7.1239e+05 2024-05-10 05:19:46,387 INFO [main.py:798]
{rank 0/128} MD step = 432200 step time: 00:00:00.361287 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:20:01,161 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 59.051 -30936 6472.1 -37408 -37408 0.00010477 -0.00012858 0.00024763 7.1255e+05 2024-05-10 05:20:38,839 INFO [main.py:798]
{rank 0/128} MD step = 432300 step time: 00:00:00.297263 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:20:52,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 59.682 -30727 6541.2 -37268 -37268 0.00022382 0 0.00041907 7.1272e+05 2024-05-10 05:21:26,377 INFO [main.py:798]
{rank 0/128} MD step = 432400 step time: 00:00:00.300451 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:21:39,187 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 59.085 -31122 6475.8 -37598 -37598 0.00023811 0.00015239 0.0003905 7.1285e+05 2024-05-10 05:22:16,228 INFO [main.py:798]
{rank 0/128} MD step = 432500 step time: 00:00:00.347639 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:22:31,803 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 60.51 -30759 6632 -37391 -37391 0.00010477 0.00024763 0.00026668 7.1303e+05 2024-05-10 05:23:04,985 INFO [main.py:798]
{rank 0/128} MD step = 432600 step time: 00:00:00.328919 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:23:19,596 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 59.382 -31019 6508.3 -37527 -37527 0.00012382 -7.6195e-05 0.00041907 7.1318e+05 2024-05-10 05:23:53,628 INFO [main.py:798]
{rank 0/128} MD step = 432700 step time: 00:00:00.269087 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:24:15,925 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 59.363 -31001 6506.2 -37507 -37507 0.00026668 0.00020954 0.00056194 7.1336e+05 2024-05-10 05:24:50,789 INFO [main.py:798]
{rank 0/128} MD step = 432800 step time: 00:00:00.265259 Performance: 35.111 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:25:07,512 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 59.75 -30950 6548.7 -37499 -37499 0.00028573 0 0.00043812 7.1351e+05 2024-05-10 05:25:44,040 INFO [main.py:798]
{rank 0/128} MD step = 432900 step time: 00:00:00.361544 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:25:58,594 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 60.28 -30825 6606.8 -37432 -37432 0.00024763 0.00014763 0.00040002 7.1367e+05 2024-05-10 05:26:35,037 INFO [main.py:798]
{rank 0/128} MD step = 433000 step time: 00:00:00.346305 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:26:52,995 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 60.153 -30813 6592.9 -37406 -37406 0.00022858 5.7146e-05 0.00038097 7.1383e+05 2024-05-10 05:27:28,588 INFO [main.py:798]
{rank 0/128} MD step = 433100 step time: 00:00:00.355036 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:27:40,952 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 60.161 -30850 6593.7 -37444 -37444 0.00018096 -3.8097e-05 0.00038097 7.1404e+05 2024-05-10 05:28:14,176 INFO [main.py:798]
{rank 0/128} MD step = 433200 step time: 00:00:00.300925 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:28:32,955 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 59.353 -30880 6505.2 -37385 -37385 0.00022858 8.5719e-05 0.0003905 7.1421e+05 2024-05-10 05:29:07,294 INFO [main.py:798]
{rank 0/128} MD step = 433300 step time: 00:00:00.321673 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:29:19,865 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 59.941 -30895 6569.6 -37465 -37465 0.00026668 -4.7622e-05 0.00024763 7.1438e+05 2024-05-10 05:29:57,412 INFO [main.py:798]
{rank 0/128} MD step = 433400 step time: 00:00:00.393206 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:30:10,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 59.47 -30971 6518 -37489 -37489 0.00028573 -0.00026668 0.0003905 7.1455e+05 2024-05-10 05:30:43,578 INFO [main.py:798]
{rank 0/128} MD step = 433500 step time: 00:00:00.382056 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:30:54,298 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 60.619 -30785 6643.9 -37429 -37429 0.00022858 0.0001762 0.00036193 7.1472e+05 2024-05-10 05:31:27,346 INFO [main.py:798]
{rank 0/128} MD step = 433600 step time: 00:00:00.331915 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:31:51,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 59.499 -30958 6521.2 -37479 -37479 0.00020001 0.00022858 0.00053336 7.1489e+05 2024-05-10 05:32:26,018 INFO [main.py:798]
{rank 0/128} MD step = 433700 step time: 00:00:00.333754 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:32:44,511 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 59.704 -30991 6543.6 -37534 -37534 0.00011429 0 0.00022858 7.1505e+05 2024-05-10 05:33:16,170 INFO [main.py:798]
{rank 0/128} MD step = 433800 step time: 00:00:00.301783 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:33:33,405 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 59.831 -30954 6557.6 -37511 -37511 0.00017144 -3.8097e-05 0.00051431 7.1521e+05 2024-05-10 05:34:08,578 INFO [main.py:798]
{rank 0/128} MD step = 433900 step time: 00:00:00.338454 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:34:23,549 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 59.156 -31018 6483.5 -37501 -37501 0.00020954 0.00019049 0.00020954 7.154e+05 2024-05-10 05:34:58,823 INFO [main.py:798]
{rank 0/128} MD step = 434000 step time: 00:00:00.323567 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:35:13,409 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 58.524 -31090 6414.3 -37504 -37504 8.5719e-05 0 0.00030478 7.1557e+05 2024-05-10 05:35:49,538 INFO [main.py:798]
{rank 0/128} MD step = 434100 step time: 00:00:00.375574 Performance: 35.107 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:36:01,100 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 60.289 -30915 6607.8 -37523 -37523 0.00020001 -3.8097e-05 0.00024763 7.1575e+05 2024-05-10 05:36:34,590 INFO [main.py:798]
{rank 0/128} MD step = 434200 step time: 00:00:00.379293 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:36:46,621 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 59.776 -30982 6551.6 -37533 -37533 0.00026668 0.00019049 0.00016668 7.1589e+05 2024-05-10 05:37:18,227 INFO [main.py:798]
{rank 0/128} MD step = 434300 step time: 00:00:00.347271 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:37:35,239 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 60.9 -30854 6674.7 -37529 -37529 0.00015239 7.6195e-05 0.00038097 7.1606e+05 2024-05-10 05:38:05,686 INFO [main.py:798]
{rank 0/128} MD step = 434400 step time: 00:00:00.280467 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:38:24,015 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 59.823 -31018 6556.7 -37575 -37575 0.00024763 7.6195e-05 0.00036193 7.1623e+05 2024-05-10 05:38:55,382 INFO [main.py:798]
{rank 0/128} MD step = 434500 step time: 00:00:00.255946 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:39:11,421 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 60.115 -31067 6588.7 -37655 -37655 0.00011429 3.8097e-05 0.00033335 7.1637e+05 2024-05-10 05:39:45,330 INFO [main.py:798]
{rank 0/128} MD step = 434600 step time: 00:00:00.300011 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:40:07,979 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 60.635 -30879 6645.7 -37525 -37525 0.00030478 -8.5719e-05 0.00049527 7.1656e+05 2024-05-10 05:40:39,102 INFO [main.py:798]
{rank 0/128} MD step = 434700 step time: 00:00:00.314821 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:40:53,603 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 60.812 -30770 6665 -37435 -37435 -3.8097e-05 0.00027621 0.0003905 7.1675e+05 2024-05-10 05:41:27,249 INFO [main.py:798]
{rank 0/128} MD step = 434800 step time: 00:00:00.279367 Performance: 35.109 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:41:46,275 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 59.368 -30903 6506.8 -37410 -37410 0.00014287 5.7146e-05 0.00030478 7.1692e+05 2024-05-10 05:42:23,256 INFO [main.py:798]
{rank 0/128} MD step = 434900 step time: 00:00:00.275613 Performance: 35.107 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:42:38,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434900 86980 60.438 -30930 6624.1 -37554 -37554 0.00030478 -7.6195e-05 0.00049765 7.1707e+05 2024-05-10 05:43:13,491 INFO [main.py:798]
{rank 0/128} MD step = 435000 step time: 00:00:00.326047 Performance: 35.107 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:43:34,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 60.551 -30923 6636.5 -37560 -37560 0.00026668 0.00028573 0.00022858 7.1723e+05 2024-05-10 05:44:05,925 INFO [main.py:798]
{rank 0/128} MD step = 435100 step time: 00:00:00.323868 Performance: 35.107 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:44:22,050 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 60.651 -30882 6647.4 -37530 -37530 0.00030478 0.00013334 0.00036193 7.1741e+05 2024-05-10 05:44:56,733 INFO [main.py:798]
{rank 0/128} MD step = 435200 step time: 00:00:00.274387 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:45:09,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435200 87040 59.595 -31025 6531.7 -37556 -37556 0.00012382 -0.00013096 0.00032383 7.1755e+05 2024-05-10 05:45:46,558 INFO [main.py:798]
{rank 0/128} MD step = 435300 step time: 00:00:00.311121 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:45:58,832 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 59.429 -30956 6513.5 -37469 -37469 0.00022858 -0.00011429 0.00030478 7.1773e+05 2024-05-10 05:46:35,317 INFO [main.py:798]
{rank 0/128} MD step = 435400 step time: 00:00:00.366631 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:46:50,704 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 60.688 -30833 6651.5 -37484 -37484 0.00029525 0 0.00034288 7.1789e+05 2024-05-10 05:47:25,876 INFO [main.py:798]
{rank 0/128} MD step = 435500 step time: 00:00:00.364084 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-10 05:47:56,279 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 59.877 -30889 6562.6 -37452 -37452 0.00015239 0.00019049 0.00032383 7.1808e+05 2024-05-10 05:48:34,333 INFO [main.py:798]
{rank 0/128} MD step = 435600 step time: 00:00:00.343410 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:48:49,942 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 59.754 -31047 6549.1 -37596 -37596 0.00025001 0.00014287 0.00036193 7.1823e+05 2024-05-10 05:49:24,085 INFO [main.py:798]
{rank 0/128} MD step = 435700 step time: 00:00:00.418373 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:49:41,995 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 60.892 -30948 6673.9 -37622 -37622 0.00013334 0.00015239 0.00030478 7.1838e+05 2024-05-10 05:50:10,911 INFO [main.py:798]
{rank 0/128} MD step = 435800 step time: 00:00:00.385526 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:50:38,140 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 59.124 -30973 6480 -37453 -37453 0.00021906 0.00014287 0.00049527 7.1855e+05 2024-05-10 05:51:07,979 INFO [main.py:798]
{rank 0/128} MD step = 435900 step time: 00:00:00.381261 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:51:19,646 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 60.434 -30827 6623.7 -37450 -37450 0.00026668 0.00036193 0.00037145 7.1875e+05 2024-05-10 05:51:52,409 INFO [main.py:798]
{rank 0/128} MD step = 436000 step time: 00:00:00.286069 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:52:05,590 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 59.748 -30867 6548.5 -37416 -37416 0.00019049 -1.9049e-05 0.00036193 7.1892e+05 2024-05-10 05:52:39,924 INFO [main.py:798]
{rank 0/128} MD step = 436100 step time: 00:00:00.300518 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:52:51,414 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 60.138 -30835 6591.2 -37426 -37426 5.7146e-05 0 0.00024763 7.1908e+05 2024-05-10 05:53:24,309 INFO [main.py:798]
{rank 0/128} MD step = 436200 step time: 00:00:00.283024 Performance: 35.104 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:53:40,263 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 60.389 -30947 6618.7 -37566 -37566 0.00022858 0.00013334 0.0004905 7.1923e+05 2024-05-10 05:54:19,080 INFO [main.py:798]
{rank 0/128} MD step = 436300 step time: 00:00:00.299431 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:54:32,240 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 60.545 -30830 6635.8 -37466 -37466 0.00024763 0.00020954 0.00022858 7.1942e+05 2024-05-10 05:55:07,274 INFO [main.py:798]
{rank 0/128} MD step = 436400 step time: 00:00:00.310989 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:55:20,888 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 60.045 -30685 6581 -37266 -37266 0.00029525 0.00020954 0.00047622 7.1962e+05 2024-05-10 05:55:56,663 INFO [main.py:798]
{rank 0/128} MD step = 436500 step time: 00:00:00.342774 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:56:11,373 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 59.532 -31052 6524.8 -37576 -37576 0.00011429 0.00024763 0.00032383 7.1974e+05 2024-05-10 05:56:46,574 INFO [main.py:798]
{rank 0/128} MD step = 436600 step time: 00:00:00.314226 Performance: 35.103 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:57:05,358 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 59.027 -31140 6469.4 -37610 -37610 0.0002143 0.00014287 0.00034288 7.1988e+05 2024-05-10 05:57:40,258 INFO [main.py:798]
{rank 0/128} MD step = 436700 step time: 00:00:00.359311 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:57:54,591 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 60.143 -30845 6591.8 -37436 -37436 0.00015239 0.00016191 0.00037145 7.2006e+05 2024-05-10 05:58:29,597 INFO [main.py:798]
{rank 0/128} MD step = 436800 step time: 00:00:00.357510 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:58:48,476 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 60.054 -30774 6582 -37356 -37356 0.00030478 -3.8097e-05 0.00029525 7.2021e+05 2024-05-10 05:59:19,644 INFO [main.py:798]
{rank 0/128} MD step = 436900 step time: 00:00:00.302722 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 05:59:36,809 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 60.482 -30948 6628.9 -37577 -37577 0.00021906 0.00022858 0.0004286 7.2036e+05 2024-05-10 06:00:09,900 INFO [main.py:798]
{rank 0/128} MD step = 437000 step time: 00:00:00.353870 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:00:24,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 60.601 -30958 6642 -37600 -37600 0.00017144 5.7146e-05 0.00028573 7.2053e+05 2024-05-10 06:00:59,151 INFO [main.py:798]
{rank 0/128} MD step = 437100 step time: 00:00:00.328105 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:01:13,915 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 59.553 -31087 6527 -37614 -37614 0.00020001 -0.0001381 0.00032383 7.2068e+05 2024-05-10 06:01:46,786 INFO [main.py:798]
{rank 0/128} MD step = 437200 step time: 00:00:00.350267 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:02:06,071 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 59.9 -31017 6565.1 -37582 -37582 0.00030478 0.00024287 0.00030478 7.2083e+05 2024-05-10 06:02:41,440 INFO [main.py:798]
{rank 0/128} MD step = 437300 step time: 00:00:00.372794 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:02:54,756 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 60.254 -30924 6603.9 -37528 -37528 0.00011905 0.0001762 0.00044288 7.2103e+05 2024-05-10 06:03:28,515 INFO [main.py:798]
{rank 0/128} MD step = 437400 step time: 00:00:00.310596 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:03:47,564 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 59.956 -30791 6571.2 -37363 -37363 0.00021906 0.00011429 0.00040002 7.2122e+05 2024-05-10 06:04:20,656 INFO [main.py:798]
{rank 0/128} MD step = 437500 step time: 00:00:00.315240 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:04:33,908 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 60.246 -30892 6603 -37495 -37495 0.00026668 0.00022858 0.00041907 7.2134e+05 2024-05-10 06:05:08,421 INFO [main.py:798]
{rank 0/128} MD step = 437600 step time: 00:00:00.356953 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:05:27,323 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 59.931 -31115 6568.5 -37684 -37684 0.00015239 -0.00014287 0.00038097 7.215e+05 2024-05-10 06:05:58,937 INFO [main.py:798]
{rank 0/128} MD step = 437700 step time: 00:00:00.401249 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:06:13,609 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 59.279 -31130 6497 -37627 -37627 5.7146e-05 7.6195e-05 0.00041907 7.2166e+05 2024-05-10 06:06:48,329 INFO [main.py:798]
{rank 0/128} MD step = 437800 step time: 00:00:00.385225 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:07:02,103 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 60.553 -30933 6636.7 -37570 -37570 7.6195e-05 -9.5243e-05 0.00026668 7.2187e+05 2024-05-10 06:07:35,141 INFO [main.py:798]
{rank 0/128} MD step = 437900 step time: 00:00:00.315078 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:07:50,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437900 87580 59.903 -30804 6565.5 -37370 -37370 0.00023811 2.8573e-05 0.00030478 7.2207e+05 2024-05-10 06:08:24,560 INFO [main.py:798]
{rank 0/128} MD step = 438000 step time: 00:00:00.281235 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:08:45,181 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 60.606 -30886 6642.5 -37529 -37529 0.00010477 0.00013334 0.00044764 7.2224e+05 2024-05-10 06:09:20,899 INFO [main.py:798]
{rank 0/128} MD step = 438100 step time: 00:00:00.281242 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:09:39,821 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 59.739 -30995 6547.4 -37542 -37542 0.00011429 0 0.00036193 7.2241e+05 2024-05-10 06:10:14,438 INFO [main.py:798]
{rank 0/128} MD step = 438200 step time: 00:00:00.276160 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:10:36,649 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 59.885 -30999 6563.4 -37563 -37563 3.8097e-05 7.6195e-05 0.00040002 7.2255e+05 2024-05-10 06:11:14,293 INFO [main.py:798]
{rank 0/128} MD step = 438300 step time: 00:00:00.314376 Performance: 35.098 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:11:39,565 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 60.239 -30964 6602.2 -37566 -37566 0.00019049 0.00024763 0.00031192 7.2274e+05 2024-05-10 06:12:15,305 INFO [main.py:798]
{rank 0/128} MD step = 438400 step time: 00:00:00.257980 Performance: 35.096 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:12:36,347 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 59.846 -31084 6559.2 -37643 -37643 0.00019049 7.6195e-05 0.00045717 7.2289e+05 2024-05-10 06:13:11,965 INFO [main.py:798]
{rank 0/128} MD step = 438500 step time: 00:00:00.254396 Performance: 35.095 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:13:30,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 59.871 -30884 6561.9 -37446 -37446 0.00015239 -0.00011429 0.00040002 7.2312e+05 2024-05-10 06:14:05,947 INFO [main.py:798]
{rank 0/128} MD step = 438600 step time: 00:00:00.258453 Performance: 35.094 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:14:24,854 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 60.313 -30879 6610.4 -37490 -37490 -3.8097e-05 0.00015715 0.00045717 7.2332e+05 2024-05-10 06:15:01,282 INFO [main.py:798]
{rank 0/128} MD step = 438700 step time: 00:00:00.249894 Performance: 35.093 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:15:24,597 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 60.242 -30982 6602.6 -37585 -37585 0.00016191 -3.8097e-05 0.00028573 7.2347e+05 2024-05-10 06:15:58,214 INFO [main.py:798]
{rank 0/128} MD step = 438800 step time: 00:00:00.335442 Performance: 35.092 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:16:15,757 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 60.448 -30948 6625.2 -37573 -37573 0.00011429 -0.00015239 0.00025716 7.2363e+05 2024-05-10 06:16:53,811 INFO [main.py:798]
{rank 0/128} MD step = 438900 step time: 00:00:00.304823 Performance: 35.091 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:17:10,226 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 59.712 -31008 6544.5 -37553 -37553 4.7622e-05 0.00022858 0.00045717 7.238e+05 2024-05-10 06:17:46,089 INFO [main.py:798]
{rank 0/128} MD step = 439000 step time: 00:00:00.350148 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:18:06,965 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 60.837 -30695 6667.8 -37363 -37363 0.00026668 0.00017144 0.00018096 7.24e+05 2024-05-10 06:18:38,559 INFO [main.py:798]
{rank 0/128} MD step = 439100 step time: 00:00:00.379724 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:18:54,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439100 87820 59.727 -31059 6546.2 -37605 -37605 0.00011429 -1.9049e-05 0.00038097 7.2414e+05 2024-05-10 06:19:27,145 INFO [main.py:798]
{rank 0/128} MD step = 439200 step time: 00:00:00.331167 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:19:43,976 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 60.246 -31029 6603 -37632 -37632 0.00024763 9.5243e-05 0.00028573 7.2429e+05 2024-05-10 06:20:14,262 INFO [main.py:798]
{rank 0/128} MD step = 439300 step time: 00:00:00.331393 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:20:26,605 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 59.971 -30965 6572.9 -37538 -37538 9.5243e-05 -0.00010477 0.00045717 7.2449e+05 2024-05-10 06:21:02,549 INFO [main.py:798]
{rank 0/128} MD step = 439400 step time: 00:00:00.322762 Performance: 35.091 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:21:16,238 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 59.504 -31040 6521.7 -37562 -37562 0.00043812 0.00010477 0.00032383 7.2465e+05 2024-05-10 06:21:49,922 INFO [main.py:798]
{rank 0/128} MD step = 439500 step time: 00:00:00.276487 Performance: 35.091 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:22:09,302 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 60.54 -30826 6635.2 -37461 -37461 5.7146e-05 -9.5243e-06 0.00045717 7.2484e+05 2024-05-10 06:22:44,446 INFO [main.py:798]
{rank 0/128} MD step = 439600 step time: 00:00:00.305149 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:22:58,850 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 60.112 -31022 6588.3 -37611 -37611 0.00011429 0 0.00040002 7.25e+05 2024-05-10 06:23:32,623 INFO [main.py:798]
{rank 0/128} MD step = 439700 step time: 00:00:00.337064 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:23:44,392 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 59.108 -31076 6478.3 -37555 -37555 0.00019049 0.00016191 0.00049527 7.2517e+05 2024-05-10 06:24:20,068 INFO [main.py:798]
{rank 0/128} MD step = 439800 step time: 00:00:00.307525 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:24:45,503 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 59.01 -30931 6467.5 -37398 -37398 0.00015239 -0.00019049 0.00041431 7.254e+05 2024-05-10 06:25:17,952 INFO [main.py:798]
{rank 0/128} MD step = 439900 step time: 00:00:00.358692 Performance: 35.089 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:25:32,452 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 60.546 -30814 6635.9 -37450 -37450 0.00033335 0 0.00041907 7.2557e+05 2024-05-10 06:26:07,289 INFO [main.py:798]
{rank 0/128} MD step = 440000 step time: 00:00:00.350727 Performance: 35.089 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:26:23,193 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 60.114 -30907 6588.5 -37496 -37496 0.00016668 1.9049e-05 0.00035716 7.2572e+05 2024-05-10 06:26:56,082 INFO [main.py:798]
{rank 0/128} MD step = 440100 step time: 00:00:00.332393 Performance: 35.089 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:27:14,870 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 59.531 -30981 6524.7 -37506 -37506 0.00019049 0.00022858 0.00019049 7.2589e+05 2024-05-10 06:27:51,961 INFO [main.py:798]
{rank 0/128} MD step = 440200 step time: 00:00:00.325146 Performance: 35.088 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:28:05,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 59.747 -31057 6548.4 -37605 -37605 0.00022858 -9.5243e-05 0.00040002 7.2606e+05 2024-05-10 06:28:44,478 INFO [main.py:798]
{rank 0/128} MD step = 440300 step time: 00:00:00.358158 Performance: 35.087 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-10 06:28:59,598 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 60.359 -30953 6615.4 -37568 -37568 0.00010477 0.00030478 0.00028573 7.2621e+05 2024-05-10 06:29:37,086 INFO [main.py:798]
{rank 0/128} MD step = 440400 step time: 00:00:00.361082 Performance: 35.087 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:29:53,761 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 59.987 -31031 6574.7 -37605 -37605 0.00015239 -0.00018096 0.00033811 7.2638e+05 2024-05-10 06:30:28,032 INFO [main.py:798]
{rank 0/128} MD step = 440500 step time: 00:00:00.304178 Performance: 35.087 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:30:45,684 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 59.638 -31075 6536.4 -37611 -37611 0.00012382 2.8573e-05 0.00049527 7.2656e+05 2024-05-10 06:31:20,421 INFO [main.py:798]
{rank 0/128} MD step = 440600 step time: 00:00:00.342300 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:31:44,378 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 60.096 -30969 6586.6 -37555 -37555 0.00017144 -5.7146e-05 0.00026668 7.2671e+05 2024-05-10 06:32:19,954 INFO [main.py:798]
{rank 0/128} MD step = 440700 step time: 00:00:00.338815 Performance: 35.084 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:32:39,857 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 60.483 -30959 6629 -37587 -37587 0.0001762 0.00024287 0.00044764 7.269e+05 2024-05-10 06:33:14,939 INFO [main.py:798]
{rank 0/128} MD step = 440800 step time: 00:00:00.279259 Performance: 35.084 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:33:33,249 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 59.768 -30889 6550.6 -37439 -37439 0.00025716 8.5719e-05 0.00041907 7.2708e+05 2024-05-10 06:34:09,019 INFO [main.py:798]
{rank 0/128} MD step = 440900 step time: 00:00:00.264810 Performance: 35.083 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:34:27,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440900 88180 60.144 -31125 6591.9 -37717 -37717 6.667e-05 -9.5243e-05 0.00041907 7.2723e+05 2024-05-10 06:35:02,900 INFO [main.py:798]
{rank 0/128} MD step = 441000 step time: 00:00:00.271940 Performance: 35.082 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:35:20,032 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 59.196 -31157 6488 -37645 -37645 0.00012382 0 0.00041907 7.2739e+05 2024-05-10 06:35:56,236 INFO [main.py:798]
{rank 0/128} MD step = 441100 step time: 00:00:00.281589 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:36:16,504 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 60.404 -30894 6620.4 -37514 -37514 0.00024763 0.00020001 0.00040002 7.276e+05 2024-05-10 06:36:51,841 INFO [main.py:798]
{rank 0/128} MD step = 441200 step time: 00:00:00.343349 Performance: 35.080 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:37:08,208 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 59.881 -30936 6563 -37499 -37499 0.00029525 -4.7622e-05 0.00038097 7.2777e+05 2024-05-10 06:37:42,532 INFO [main.py:798]
{rank 0/128} MD step = 441300 step time: 00:00:00.280770 Performance: 35.080 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:38:06,553 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 60.488 -31009 6629.6 -37639 -37639 0.00026668 0.00015239 0.00041907 7.2793e+05 2024-05-10 06:38:40,556 INFO [main.py:798]
{rank 0/128} MD step = 441400 step time: 00:00:00.306632 Performance: 35.079 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:38:56,776 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 59.259 -31143 6494.9 -37638 -37638 8.5719e-05 0.00027621 0.00030002 7.2812e+05 2024-05-10 06:39:32,476 INFO [main.py:798]
{rank 0/128} MD step = 441500 step time: 00:00:00.319816 Performance: 35.078 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:39:59,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 60.174 -30898 6595.1 -37494 -37494 0.00021906 -3.8097e-05 0.0003143 7.2831e+05 2024-05-10 06:40:37,566 INFO [main.py:798]
{rank 0/128} MD step = 441600 step time: 00:00:00.363205 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:40:51,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441600 88320 59.818 -30963 6556.1 -37519 -37519 0.00011429 0.00015239 0.00045717 7.2848e+05 2024-05-10 06:41:24,936 INFO [main.py:798]
{rank 0/128} MD step = 441700 step time: 00:00:00.318512 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:41:39,821 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 60.33 -31042 6612.2 -37654 -37654 -3.8097e-05 0.00029525 0.00034288 7.2862e+05 2024-05-10 06:42:18,822 INFO [main.py:798]
{rank 0/128} MD step = 441800 step time: 00:00:00.337560 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:42:35,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441800 88360 60.416 -30963 6621.7 -37585 -37585 0.00036193 1.9049e-05 0.00038097 7.2879e+05 2024-05-10 06:43:10,846 INFO [main.py:798]
{rank 0/128} MD step = 441900 step time: 00:00:00.358107 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:43:30,502 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 60.09 -30875 6585.9 -37461 -37461 0 -9.5243e-05 0.00049527 7.2899e+05 2024-05-10 06:44:05,844 INFO [main.py:798]
{rank 0/128} MD step = 442000 step time: 00:00:00.370947 Performance: 35.074 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:44:21,423 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 60.024 -31137 6578.7 -37716 -37716 0.00015239 4.7622e-05 0.00030478 7.2912e+05 2024-05-10 06:44:56,426 INFO [main.py:798]
{rank 0/128} MD step = 442100 step time: 00:00:00.395227 Performance: 35.074 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:45:18,982 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 59.248 -31012 6493.7 -37506 -37506 0.00022858 5.2384e-05 0.0003905 7.2934e+05 2024-05-10 06:45:58,945 INFO [main.py:798]
{rank 0/128} MD step = 442200 step time: 00:00:00.302072 Performance: 35.072 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:46:20,651 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 60.854 -30806 6669.7 -37476 -37476 0.00024763 0.00011429 0.00030478 7.295e+05 2024-05-10 06:46:53,766 INFO [main.py:798]
{rank 0/128} MD step = 442300 step time: 00:00:00.324516 Performance: 35.071 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:47:06,419 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 58.691 -31112 6432.6 -37545 -37545 0.00027621 -0.00019525 0.00050955 7.2966e+05 2024-05-10 06:47:42,593 INFO [main.py:798]
{rank 0/128} MD step = 442400 step time: 00:00:00.316312 Performance: 35.071 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:47:59,723 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 59.625 -31168 6535 -37702 -37702 0.00020954 0.00024525 0.00041907 7.2981e+05 2024-05-10 06:48:35,522 INFO [main.py:798]
{rank 0/128} MD step = 442500 step time: 00:00:00.349533 Performance: 35.070 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-10 06:49:19,198 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 59.565 -31086 6528.4 -37614 -37614 0.00032383 -6.667e-05 0.00024763 7.2998e+05 2024-05-10 06:49:56,413 INFO [main.py:798]
{rank 0/128} MD step = 442600 step time: 00:00:00.342562 Performance: 35.065 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 06:50:06,024 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 59.837 -31060 6558.2 -37618 -37618 7.6195e-05 -0.00019049 0.0003905 7.3017e+05 2024-05-10 06:50:47,845 INFO [main.py:798]
{rank 0/128} MD step = 442700 step time: 00:00:00.391418 Performance: 35.065 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 06:51:04,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 59.687 -30984 6541.8 -37526 -37526 0.00017144 0.00015239 0.00047146 7.3034e+05 2024-05-10 06:51:38,908 INFO [main.py:798]
{rank 0/128} MD step = 442800 step time: 00:00:00.368974 Performance: 35.064 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 06:51:57,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 59.709 -31089 6544.1 -37633 -37633 0.00022858 0.00030478 0.00026668 7.3051e+05 2024-05-10 06:52:37,916 INFO [main.py:798]
{rank 0/128} MD step = 442900 step time: 00:00:00.454209 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-10 06:53:16,048 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 60.018 -31012 6578.1 -37590 -37590 0.00020954 7.6195e-05 0.00022858 7.3068e+05 2024-05-10 06:53:52,260 INFO [main.py:798]
{rank 0/128} MD step = 443000 step time: 00:00:00.330950 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 06:54:08,706 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 59.728 -31079 6546.3 -37625 -37625 0.00015239 -0.00022858 0.00046669 7.3083e+05 2024-05-10 06:54:46,051 INFO [main.py:798]
{rank 0/128} MD step = 443100 step time: 00:00:00.370709 Performance: 35.058 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 06:55:06,977 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 59.467 -31080 6517.7 -37597 -37597 -9.5243e-06 -5.7146e-05 0.00038097 7.3101e+05 2024-05-10 06:55:45,898 INFO [main.py:798]
{rank 0/128} MD step = 443200 step time: 00:00:00.431201 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 06:55:59,054 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 59.174 -31045 6485.5 -37530 -37530 0.00019049 0 0.00013334 7.312e+05 2024-05-10 06:56:40,575 INFO [main.py:798]
{rank 0/128} MD step = 443300 step time: 00:00:00.326647 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 06:56:59,762 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 59.719 -30988 6545.2 -37533 -37533 0.00023811 -3.8097e-05 0.0003905 7.3139e+05 2024-05-10 06:57:35,687 INFO [main.py:798]
{rank 0/128} MD step = 443400 step time: 00:00:00.321918 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 06:57:50,795 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 59.986 -31068 6574.6 -37643 -37643 0.00025716 0.00012382 0.00022858 7.3155e+05 2024-05-10 06:58:26,995 INFO [main.py:798]
{rank 0/128} MD step = 443500 step time: 00:00:00.366727 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 06:58:39,749 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 60.319 -31005 6611.1 -37616 -37616 0.00015239 -1.9049e-05 0.00027621 7.3172e+05 2024-05-10 06:59:12,335 INFO [main.py:798]
{rank 0/128} MD step = 443600 step time: 00:00:00.388376 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 06:59:33,387 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 59.815 -30865 6555.8 -37421 -37421 0.00026668 0.00027621 0.00034288 7.319e+05 2024-05-10 07:00:06,317 INFO [main.py:798]
{rank 0/128} MD step = 443700 step time: 00:00:00.473641 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 07:00:22,679 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 60.341 -30831 6613.4 -37444 -37444 0.00019049 0 0.00029049 7.3204e+05 2024-05-10 07:00:53,245 INFO [main.py:798]
{rank 0/128} MD step = 443800 step time: 00:00:00.292628 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 07:01:07,866 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 61.089 -30753 6695.5 -37448 -37448 -3.8097e-05 -0.00017144 0.00043812 7.3221e+05 2024-05-10 07:01:42,183 INFO [main.py:798]
{rank 0/128} MD step = 443900 step time: 00:00:00.270238 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 07:01:58,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 58.955 -30985 6461.5 -37446 -37446 0.00020001 0 0.00019049 7.324e+05 2024-05-10 07:02:33,158 INFO [main.py:798]
{rank 0/128} MD step = 444000 step time: 00:00:00.280743 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 07:02:52,620 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 60.229 -31067 6601.1 -37668 -37668 0.00013334 6.667e-05 0.00036193 7.3254e+05 2024-05-10 07:03:26,126 INFO [main.py:798]
{rank 0/128} MD step = 444100 step time: 00:00:00.286578 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 07:03:44,776 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 60.399 -30942 6619.8 -37562 -37562 0.00015239 0 0.00024763 7.3272e+05 2024-05-10 07:04:18,379 INFO [main.py:798]
{rank 0/128} MD step = 444200 step time: 00:00:00.338275 Performance: 35.053 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 07:04:32,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 60.362 -30955 6615.7 -37570 -37570 0.00016191 -0.00013334 0.00026668 7.3287e+05 2024-05-10 07:05:05,871 INFO [main.py:798]
{rank 0/128} MD step = 444300 step time: 00:00:00.336281 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 07:05:22,852 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 59.78 -30877 6552 -37429 -37429 0.00020477 4.7622e-05 0.00028097 7.3307e+05 2024-05-10 07:06:00,089 INFO [main.py:798]
{rank 0/128} MD step = 444400 step time: 00:00:00.385772 Performance: 35.053 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-10 07:06:21,696 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 59.891 -30932 6564.2 -37497 -37497 0.0003524 0 0.00034288 7.3322e+05 2024-05-10 07:06:53,793 INFO [main.py:798]
{rank 0/128} MD step = 444500 step time: 00:00:00.337362 Performance: 35.052 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:07:08,159 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 59.735 -30859 6547 -37406 -37406 0.00034288 7.6195e-05 0.00028573 7.3342e+05 2024-05-10 07:07:43,593 INFO [main.py:798]
{rank 0/128} MD step = 444600 step time: 00:00:00.329577 Performance: 35.052 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:08:01,770 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 59.647 -31050 6537.3 -37587 -37587 0.00020954 0.00026668 0.00038097 7.3355e+05 2024-05-10 07:08:34,647 INFO [main.py:798]
{rank 0/128} MD step = 444700 step time: 00:00:00.275117 Performance: 35.052 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:08:51,257 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 59.152 -31017 6483.1 -37500 -37500 -0.00015239 -1.9049e-05 0.0003524 7.3374e+05 2024-05-10 07:09:27,674 INFO [main.py:798]
{rank 0/128} MD step = 444800 step time: 00:00:00.286168 Performance: 35.051 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:09:48,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 59.887 -30942 6563.7 -37505 -37505 0.00028573 7.6195e-05 0.00047146 7.3391e+05 2024-05-10 07:10:26,079 INFO [main.py:798]
{rank 0/128} MD step = 444900 step time: 00:00:00.288354 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:10:37,922 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 59.869 -30900 6561.7 -37462 -37462 0.00012382 0.00013334 0.0003524 7.3408e+05 2024-05-10 07:11:12,953 INFO [main.py:798]
{rank 0/128} MD step = 445000 step time: 00:00:00.329382 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:11:29,115 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 58.976 -30999 6463.8 -37463 -37463 0.00020954 0.00010477 0.00040002 7.3424e+05 2024-05-10 07:12:03,030 INFO [main.py:798]
{rank 0/128} MD step = 445100 step time: 00:00:00.299907 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:12:18,564 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 59.602 -31014 6532.5 -37546 -37546 0.00028573 0.00020954 0.00034288 7.3441e+05 2024-05-10 07:12:53,325 INFO [main.py:798]
{rank 0/128} MD step = 445200 step time: 00:00:00.305455 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:13:17,190 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 59.673 -30953 6540.2 -37493 -37493 0.00014287 -0.00015239 0.00030478 7.346e+05 2024-05-10 07:13:52,921 INFO [main.py:798]
{rank 0/128} MD step = 445300 step time: 00:00:00.343615 Performance: 35.048 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:14:07,459 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 59.586 -30873 6530.7 -37403 -37403 0.00019049 -0.00011429 0.00030478 7.3479e+05 2024-05-10 07:14:42,703 INFO [main.py:798]
{rank 0/128} MD step = 445400 step time: 00:00:00.332520 Performance: 35.048 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:15:12,518 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 59.39 -30907 6509.2 -37416 -37416 1.9049e-05 7.6195e-05 0.0003905 7.3496e+05 2024-05-10 07:15:44,421 INFO [main.py:798]
{rank 0/128} MD step = 445500 step time: 00:00:00.271879 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:15:58,294 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 60.044 -31027 6580.8 -37608 -37608 0.00011429 -7.6195e-05 0.00040002 7.3512e+05 2024-05-10 07:16:36,361 INFO [main.py:798]
{rank 0/128} MD step = 445600 step time: 00:00:00.277567 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:16:53,171 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 60.305 -31063 6609.5 -37672 -37672 -9.5243e-05 -1.9049e-05 0.00024763 7.3532e+05 2024-05-10 07:17:29,011 INFO [main.py:798]
{rank 0/128} MD step = 445700 step time: 00:00:00.365451 Performance: 35.045 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:18:02,163 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 59.299 -31094 6499.2 -37594 -37594 0.00013334 1.9049e-05 0.00026668 7.3551e+05 2024-05-10 07:18:37,594 INFO [main.py:798]
{rank 0/128} MD step = 445800 step time: 00:00:00.289060 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:19:00,664 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 60.162 -30959 6593.8 -37553 -37553 0.00013334 0 0.00038097 7.3568e+05 2024-05-10 07:19:35,346 INFO [main.py:798]
{rank 0/128} MD step = 445900 step time: 00:00:00.343939 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:19:52,061 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 59.218 -30964 6490.4 -37455 -37455 0.00019049 -0.00028097 0.00018096 7.3586e+05 2024-05-10 07:20:28,902 INFO [main.py:798]
{rank 0/128} MD step = 446000 step time: 00:00:00.362363 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:20:43,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 60.101 -30905 6587.2 -37493 -37493 7.6195e-05 2.8573e-05 0.0005286 7.3603e+05 2024-05-10 07:21:17,438 INFO [main.py:798]
{rank 0/128} MD step = 446100 step time: 00:00:00.445062 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:21:32,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 61.24 -30823 6711.9 -37535 -37535 1.9049e-05 -2.3811e-05 0.00045717 7.3617e+05 2024-05-10 07:22:06,949 INFO [main.py:798]
{rank 0/128} MD step = 446200 step time: 00:00:00.401107 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:22:23,395 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 59.543 -31048 6526 -37574 -37574 -1.9049e-05 0.00018096 0.00029525 7.3631e+05 2024-05-10 07:22:53,722 INFO [main.py:798]
{rank 0/128} MD step = 446300 step time: 00:00:00.561441 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:23:21,130 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 59.785 -31003 6552.6 -37556 -37556 0.00019049 0.00011429 0.00030478 7.365e+05 2024-05-10 07:23:52,172 INFO [main.py:798]
{rank 0/128} MD step = 446400 step time: 00:00:00.394800 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:24:09,479 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 59.878 -31076 6562.7 -37638 -37638 0.00024763 5.7146e-05 0.00044764 7.3667e+05 2024-05-10 07:24:41,985 INFO [main.py:798]
{rank 0/128} MD step = 446500 step time: 00:00:00.440840 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:24:53,473 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 60.681 -30811 6650.8 -37462 -37462 0.00021906 -3.8097e-05 0.00030002 7.369e+05 2024-05-10 07:25:32,375 INFO [main.py:798]
{rank 0/128} MD step = 446600 step time: 00:00:00.362941 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:25:45,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446600 89320 60.442 -30861 6624.5 -37485 -37485 0.00011429 0.00016191 0.00049527 7.37e+05 2024-05-10 07:26:20,325 INFO [main.py:798]
{rank 0/128} MD step = 446700 step time: 00:00:00.300475 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:26:44,197 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 59.737 -30965 6547.2 -37512 -37512 0.00013334 9.5243e-06 0.00022858 7.3719e+05 2024-05-10 07:27:15,343 INFO [main.py:798]
{rank 0/128} MD step = 446800 step time: 00:00:00.312733 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:27:29,041 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 59.045 -30935 6471.4 -37407 -37407 0.00022858 -0.00020954 0.00028573 7.3739e+05 2024-05-10 07:28:03,296 INFO [main.py:798]
{rank 0/128} MD step = 446900 step time: 00:00:00.368089 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:28:23,047 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 59.703 -30939 6543.6 -37482 -37482 0.00024763 -0.00015239 0.00034288 7.3757e+05 2024-05-10 07:28:55,815 INFO [main.py:798]
{rank 0/128} MD step = 447000 step time: 00:00:00.355028 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:29:11,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 60.716 -30825 6654.5 -37479 -37479 0.00023811 2.8573e-05 0.00038097 7.3774e+05 2024-05-10 07:29:46,574 INFO [main.py:798]
{rank 0/128} MD step = 447100 step time: 00:00:00.373087 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:30:01,341 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 59.987 -30800 6574.7 -37375 -37375 0.00030478 -0.00025478 0.00036193 7.3795e+05 2024-05-10 07:30:33,566 INFO [main.py:798]
{rank 0/128} MD step = 447200 step time: 00:00:00.363969 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:30:47,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447200 89440 60.321 -30956 6611.2 -37567 -37567 0.00017144 -2.8573e-05 0.00036193 7.3807e+05 2024-05-10 07:31:19,725 INFO [main.py:798]
{rank 0/128} MD step = 447300 step time: 00:00:00.356893 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:31:33,214 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 59.353 -30986 6505.1 -37491 -37491 0.00028097 5.7146e-05 0.00030478 7.3829e+05 2024-05-10 07:32:07,329 INFO [main.py:798]
{rank 0/128} MD step = 447400 step time: 00:00:00.334490 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:32:26,279 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 59.684 -30989 6541.5 -37530 -37530 8.5719e-05 -3.8097e-05 0.00026668 7.3845e+05 2024-05-10 07:33:03,050 INFO [main.py:798]
{rank 0/128} MD step = 447500 step time: 00:00:00.343331 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:33:19,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 59.885 -30963 6563.4 -37527 -37527 0.00011191 -9.5243e-06 0.00045717 7.3865e+05 2024-05-10 07:33:52,398 INFO [main.py:798]
{rank 0/128} MD step = 447600 step time: 00:00:00.262670 Performance: 35.038 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:34:10,641 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 59.849 -30822 6559.6 -37381 -37381 0.00015239 7.6195e-05 0.00032383 7.3883e+05 2024-05-10 07:34:47,979 INFO [main.py:798]
{rank 0/128} MD step = 447700 step time: 00:00:00.306954 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-10 07:35:21,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 58.909 -31061 6456.5 -37518 -37518 0.00027621 0.00011429 0.00034288 7.3896e+05 2024-05-10 07:35:56,307 INFO [main.py:798]
{rank 0/128} MD step = 447800 step time: 00:00:00.342455 Performance: 35.034 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:36:17,001 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 59.989 -30881 6574.8 -37456 -37456 3.8097e-05 8.0957e-05 0.00049527 7.3913e+05 2024-05-10 07:36:52,567 INFO [main.py:798]
{rank 0/128} MD step = 447900 step time: 00:00:00.377147 Performance: 35.033 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:37:14,522 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 59.638 -30913 6536.4 -37450 -37450 2.8573e-05 -0.00011429 0.00026668 7.3935e+05 2024-05-10 07:37:49,740 INFO [main.py:798]
{rank 0/128} MD step = 448000 step time: 00:00:00.301994 Performance: 35.031 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:38:06,699 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 60.246 -30887 6603.1 -37490 -37490 0.0001762 0.00011429 0.00038097 7.3953e+05 2024-05-10 07:38:42,451 INFO [main.py:798]
{rank 0/128} MD step = 448100 step time: 00:00:00.337953 Performance: 35.031 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:38:57,019 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 60.945 -30844 6679.6 -37524 -37524 0.00028573 -3.8097e-05 0.00032383 7.3969e+05 2024-05-10 07:39:30,307 INFO [main.py:798]
{rank 0/128} MD step = 448200 step time: 00:00:00.343209 Performance: 35.031 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:40:00,352 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 60.623 -30786 6644.4 -37430 -37430 0.00015239 0.00026668 0.00049527 7.3989e+05 2024-05-10 07:40:33,885 INFO [main.py:798]
{rank 0/128} MD step = 448300 step time: 00:00:00.290324 Performance: 35.029 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:40:56,463 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 60.208 -30833 6598.9 -37432 -37432 9.5243e-05 0.00011429 0.00040002 7.4004e+05 2024-05-10 07:41:29,636 INFO [main.py:798]
{rank 0/128} MD step = 448400 step time: 00:00:00.360806 Performance: 35.028 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:41:50,459 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 60.131 -30704 6590.4 -37294 -37294 0.00015239 0.00024763 0.00040955 7.4025e+05 2024-05-10 07:42:29,976 INFO [main.py:798]
{rank 0/128} MD step = 448500 step time: 00:00:00.408519 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:42:45,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 59.426 -30896 6513.1 -37409 -37409 7.6195e-05 3.8097e-05 0.00034288 7.4041e+05 2024-05-10 07:43:18,143 INFO [main.py:798]
{rank 0/128} MD step = 448600 step time: 00:00:00.381852 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:43:33,309 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 60.244 -30856 6602.8 -37459 -37459 0.00026668 -7.6195e-05 0.00032383 7.4059e+05 2024-05-10 07:44:06,966 INFO [main.py:798]
{rank 0/128} MD step = 448700 step time: 00:00:00.360856 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:44:20,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 60.799 -30656 6663.6 -37320 -37320 0.00027621 0.00013334 0.00032383 7.408e+05 2024-05-10 07:44:52,674 INFO [main.py:798]
{rank 0/128} MD step = 448800 step time: 00:00:00.318993 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:45:08,778 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 58.882 -31153 6453.6 -37606 -37606 -0.00019049 0 0.00030478 7.4089e+05 2024-05-10 07:45:41,341 INFO [main.py:798]
{rank 0/128} MD step = 448900 step time: 00:00:00.299480 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:45:58,036 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 60.141 -31002 6591.6 -37594 -37594 7.6195e-05 0.00013334 0.00020954 7.4108e+05 2024-05-10 07:46:32,245 INFO [main.py:798]
{rank 0/128} MD step = 449000 step time: 00:00:00.381124 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:46:47,045 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 59.674 -30883 6540.4 -37424 -37424 0.00022858 1.9049e-05 0.00026668 7.4127e+05 2024-05-10 07:47:20,932 INFO [main.py:798]
{rank 0/128} MD step = 449100 step time: 00:00:00.419949 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:47:33,347 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 60.64 -30902 6646.2 -37548 -37548 -1.9049e-05 0.00021906 0.00045717 7.4143e+05 2024-05-10 07:48:08,489 INFO [main.py:798]
{rank 0/128} MD step = 449200 step time: 00:00:00.344868 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:48:23,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449200 89840 59.542 -31012 6525.9 -37538 -37538 0.00020954 0.00020954 0.00028573 7.4161e+05 2024-05-10 07:48:58,781 INFO [main.py:798]
{rank 0/128} MD step = 449300 step time: 00:00:00.327986 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:49:13,043 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 60.128 -30971 6590.1 -37561 -37561 0.00024763 0.00022858 0.00038097 7.4175e+05 2024-05-10 07:49:47,256 INFO [main.py:798]
{rank 0/128} MD step = 449400 step time: 00:00:00.402327 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:50:02,803 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 59.947 -30933 6570.3 -37503 -37503 0.00020954 0.00011429 0.00029525 7.4197e+05 2024-05-10 07:50:35,333 INFO [main.py:798]
{rank 0/128} MD step = 449500 step time: 00:00:00.425652 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:50:51,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 60.669 -30787 6649.4 -37437 -37437 0 -9.5243e-05 0.00051431 7.4216e+05 2024-05-10 07:51:24,387 INFO [main.py:798]
{rank 0/128} MD step = 449600 step time: 00:00:00.297446 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:51:43,058 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 59.572 -31049 6529.1 -37578 -37578 0.00038097 0.00026668 0.00036193 7.423e+05 2024-05-10 07:52:16,051 INFO [main.py:798]
{rank 0/128} MD step = 449700 step time: 00:00:00.287853 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:52:31,996 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 60.237 -30843 6602 -37445 -37445 0.00013334 4.7622e-06 0.00034288 7.4248e+05 2024-05-10 07:53:05,645 INFO [main.py:798]
{rank 0/128} MD step = 449800 step time: 00:00:00.311403 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:53:19,820 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 59.397 -30907 6510 -37417 -37417 0.00024763 0.00013334 0.0003905 7.4265e+05 2024-05-10 07:53:53,426 INFO [main.py:798]
{rank 0/128} MD step = 449900 step time: 00:00:00.320400 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:54:09,425 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 60.079 -30793 6584.7 -37378 -37378 0.00011429 0.00013334 0.00038097 7.4282e+05 2024-05-10 07:54:42,265 INFO [main.py:798]
{rank 0/128} MD step = 450000 step time: 00:00:00.297783 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:54:58,386 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 59.857 -30955 6560.4 -37516 -37516 0.00022382 -3.8097e-05 0.0003905 7.4296e+05 2024-05-10 07:55:31,390 INFO [main.py:798]
{rank 0/128} MD step = 450100 step time: 00:00:00.350365 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:55:47,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 59.607 -30940 6533 -37473 -37473 0.00022858 0.00017144 0.00032383 7.4313e+05 2024-05-10 07:56:21,232 INFO [main.py:798]
{rank 0/128} MD step = 450200 step time: 00:00:00.299539 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:56:34,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 60.179 -30896 6595.7 -37492 -37492 6.667e-05 7.6195e-05 0.00029049 7.4329e+05 2024-05-10 07:57:09,857 INFO [main.py:798]
{rank 0/128} MD step = 450300 step time: 00:00:00.274359 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:57:31,346 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 59.505 -31055 6521.8 -37576 -37576 7.6195e-05 0.00022858 0.00030478 7.4347e+05 2024-05-10 07:58:09,831 INFO [main.py:798]
{rank 0/128} MD step = 450400 step time: 00:00:00.294252 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:58:25,029 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 59.62 -31110 6534.4 -37644 -37644 5.7146e-05 -3.8097e-05 0.00034288 7.4362e+05 2024-05-10 07:59:04,914 INFO [main.py:798]
{rank 0/128} MD step = 450500 step time: 00:00:00.315207 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 07:59:21,422 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 59.299 -31124 6499.2 -37623 -37623 -9.5243e-06 0.00015239 0.00040002 7.4381e+05 2024-05-10 08:00:00,833 INFO [main.py:798]
{rank 0/128} MD step = 450600 step time: 00:00:00.313886 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:00:17,015 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 60.058 -30751 6582.5 -37334 -37334 -0.00012382 -3.8097e-05 0.00040002 7.44e+05 2024-05-10 08:00:55,153 INFO [main.py:798]
{rank 0/128} MD step = 450700 step time: 00:00:00.337544 Performance: 35.023 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:01:14,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450700 90140 60.169 -30861 6594.6 -37456 -37456 0.00015239 0.00019049 0.0003143 7.4419e+05 2024-05-10 08:01:48,983 INFO [main.py:798]
{rank 0/128} MD step = 450800 step time: 00:00:00.376143 Performance: 35.022 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:02:07,619 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 60.425 -30931 6622.6 -37554 -37554 9.5243e-05 0 0.00028573 7.443e+05 2024-05-10 08:02:43,621 INFO [main.py:798]
{rank 0/128} MD step = 450900 step time: 00:00:00.435357 Performance: 35.021 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:02:57,337 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 59.999 -30950 6576 -37526 -37526 0.00022858 -0.00015239 0.00041907 7.4453e+05 2024-05-10 08:03:35,473 INFO [main.py:798]
{rank 0/128} MD step = 451000 step time: 00:00:00.373644 Performance: 35.021 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:04:03,659 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 60.622 -30915 6644.2 -37560 -37560 0.00021906 0.00015239 0.00056194 7.4466e+05 2024-05-10 08:04:37,103 INFO [main.py:798]
{rank 0/128} MD step = 451100 step time: 00:00:00.391437 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:04:52,634 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 59.302 -31126 6499.6 -37626 -37626 0.00026668 0.00017144 0.00013334 7.4483e+05 2024-05-10 08:05:26,920 INFO [main.py:798]
{rank 0/128} MD step = 451200 step time: 00:00:00.398743 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:05:42,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451200 90240 59.97 -31071 6572.8 -37644 -37644 0.00022858 8.5719e-05 0.00030478 7.45e+05 2024-05-10 08:06:18,117 INFO [main.py:798]
{rank 0/128} MD step = 451300 step time: 00:00:00.414699 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:06:33,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 60.074 -30869 6584.1 -37453 -37453 -7.6195e-05 7.6195e-05 0.00030478 7.4517e+05 2024-05-10 08:07:09,489 INFO [main.py:798]
{rank 0/128} MD step = 451400 step time: 00:00:00.396946 Performance: 35.018 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:07:21,470 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 59.51 -31063 6522.4 -37586 -37586 0.0001381 0.00019049 0.00025716 7.4533e+05 2024-05-10 08:07:55,022 INFO [main.py:798]
{rank 0/128} MD step = 451500 step time: 00:00:00.338846 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-10 08:08:12,448 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 59.4 -30992 6510.3 -37502 -37502 0.00016191 -2.3811e-05 0.00045717 7.455e+05 2024-05-10 08:08:53,976 INFO [main.py:798]
{rank 0/128} MD step = 451600 step time: 00:00:00.335547 Performance: 35.017 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:09:11,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 59.707 -30987 6543.9 -37531 -37531 -0.00022858 0.00026668 0.00049527 7.4565e+05 2024-05-10 08:09:50,145 INFO [main.py:798]
{rank 0/128} MD step = 451700 step time: 00:00:00.384150 Performance: 35.016 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:10:09,810 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 60.281 -30963 6606.9 -37570 -37570 0.00015239 0.00011429 0.00020954 7.458e+05 2024-05-10 08:10:43,925 INFO [main.py:798]
{rank 0/128} MD step = 451800 step time: 00:00:00.421942 Performance: 35.016 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:10:57,674 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 60.341 -31019 6613.5 -37632 -37632 0.00011429 0.00022858 0.00046669 7.4597e+05 2024-05-10 08:11:38,043 INFO [main.py:798]
{rank 0/128} MD step = 451900 step time: 00:00:00.412748 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:11:55,450 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 60.441 -30852 6624.4 -37476 -37476 -9.5243e-06 -3.8097e-05 0.00032383 7.4615e+05 2024-05-10 08:12:30,265 INFO [main.py:798]
{rank 0/128} MD step = 452000 step time: 00:00:00.401027 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:12:49,029 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 60.348 -31094 6614.2 -37709 -37709 8.5719e-05 9.5243e-05 0.00034288 7.4628e+05 2024-05-10 08:13:23,020 INFO [main.py:798]
{rank 0/128} MD step = 452100 step time: 00:00:00.362377 Performance: 35.014 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:13:40,641 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 60.313 -30997 6610.4 -37608 -37608 9.5243e-05 0.00023335 0.00020954 7.4646e+05 2024-05-10 08:14:16,393 INFO [main.py:798]
{rank 0/128} MD step = 452200 step time: 00:00:00.395679 Performance: 35.013 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:14:30,513 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 59.984 -31047 6574.3 -37621 -37621 0.00022858 0.00026668 0.00024763 7.4666e+05 2024-05-10 08:15:04,734 INFO [main.py:798]
{rank 0/128} MD step = 452300 step time: 00:00:00.394735 Performance: 35.014 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:15:19,461 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 59.786 -30875 6552.6 -37428 -37428 0.00019049 0.00030478 0.00038097 7.4685e+05 2024-05-10 08:15:55,272 INFO [main.py:798]
{rank 0/128} MD step = 452400 step time: 00:00:00.379622 Performance: 35.013 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:16:12,529 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 60.494 -30816 6630.3 -37446 -37446 4.7622e-05 7.6195e-05 0.00023811 7.4703e+05 2024-05-10 08:16:48,423 INFO [main.py:798]
{rank 0/128} MD step = 452500 step time: 00:00:00.295689 Performance: 35.013 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:17:04,816 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 59.628 -30899 6535.3 -37434 -37434 0.00026668 -3.8097e-05 0.00048574 7.4722e+05 2024-05-10 08:17:39,685 INFO [main.py:798]
{rank 0/128} MD step = 452600 step time: 00:00:00.299263 Performance: 35.012 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:17:56,093 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 59.773 -31097 6551.2 -37649 -37649 0.00017144 0.00040002 0.00038097 7.4738e+05 2024-05-10 08:18:33,068 INFO [main.py:798]
{rank 0/128} MD step = 452700 step time: 00:00:00.315993 Performance: 35.012 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:18:47,756 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 60.053 -30990 6581.8 -37571 -37571 0.00011905 0.00022858 0.00037145 7.4756e+05 2024-05-10 08:19:24,869 INFO [main.py:798]
{rank 0/128} MD step = 452800 step time: 00:00:00.353292 Performance: 35.011 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-10 08:19:49,927 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 61.295 -30823 6718 -37541 -37541 0.00022858 0.00028573 0.00043812 7.4771e+05 2024-05-10 08:20:24,848 INFO [main.py:798]
{rank 0/128} MD step = 452900 step time: 00:00:00.382708 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:20:40,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 61.093 -30697 6695.9 -37393 -37393 0.00024763 0.00024763 0.00038097 7.4789e+05 2024-05-10 08:21:11,364 INFO [main.py:798]
{rank 0/128} MD step = 453000 step time: 00:00:00.334093 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:21:29,439 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 59.693 -30929 6542.4 -37471 -37471 0.00014287 0.00030478 0.00043812 7.4802e+05 2024-05-10 08:22:00,686 INFO [main.py:798]
{rank 0/128} MD step = 453100 step time: 00:00:00.312160 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:22:22,770 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 60.27 -30806 6605.7 -37412 -37412 0.00022858 0.00026668 0.00019049 7.4821e+05 2024-05-10 08:22:53,276 INFO [main.py:798]
{rank 0/128} MD step = 453200 step time: 00:00:00.277141 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:23:18,047 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 59.962 -30850 6572 -37422 -37422 0.00013334 0.00019049 0.00038097 7.4835e+05 2024-05-10 08:23:53,498 INFO [main.py:798]
{rank 0/128} MD step = 453300 step time: 00:00:00.334179 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:24:09,734 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 60.112 -30890 6588.3 -37478 -37478 0.00037621 0.00014287 0.00028573 7.4848e+05 2024-05-10 08:24:42,967 INFO [main.py:798]
{rank 0/128} MD step = 453400 step time: 00:00:00.333332 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:25:03,556 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 60.815 -30607 6665.4 -37273 -37273 0.00015239 0.00015239 0.00041907 7.4868e+05 2024-05-10 08:25:32,138 INFO [main.py:798]
{rank 0/128} MD step = 453500 step time: 00:00:00.347658 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:25:46,942 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 60.255 -30693 6604 -37297 -37297 0.00015239 3.8097e-05 0.00050955 7.4886e+05 2024-05-10 08:26:20,944 INFO [main.py:798]
{rank 0/128} MD step = 453600 step time: 00:00:00.297285 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:26:38,713 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 59.768 -30892 6550.7 -37442 -37442 0.00016191 5.7146e-05 0.00022858 7.49e+05 2024-05-10 08:27:13,158 INFO [main.py:798]
{rank 0/128} MD step = 453700 step time: 00:00:00.271164 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:27:33,921 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 59.589 -30854 6531 -37385 -37385 0.00015239 0.00018096 0.00029525 7.4919e+05 2024-05-10 08:28:09,618 INFO [main.py:798]
{rank 0/128} MD step = 453800 step time: 00:00:00.305470 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:28:33,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 59.636 -30852 6536.2 -37388 -37388 0.00025716 0.00022858 0.00037621 7.4936e+05 2024-05-10 08:29:07,360 INFO [main.py:798]
{rank 0/128} MD step = 453900 step time: 00:00:00.323488 Performance: 35.005 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:29:25,647 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 60.223 -30801 6600.5 -37402 -37402 0.00030478 0.00025716 0.00015239 7.4955e+05 2024-05-10 08:30:01,485 INFO [main.py:798]
{rank 0/128} MD step = 454000 step time: 00:00:00.322336 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:30:18,160 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 59.704 -30839 6543.6 -37382 -37382 0.00015239 0.00030478 0.00047622 7.4973e+05 2024-05-10 08:30:51,868 INFO [main.py:798]
{rank 0/128} MD step = 454100 step time: 00:00:00.359656 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:31:09,040 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 60.438 -30581 6624.1 -37205 -37205 0.00019049 0.00020954 0.00017144 7.4992e+05 2024-05-10 08:31:42,444 INFO [main.py:798]
{rank 0/128} MD step = 454200 step time: 00:00:00.329474 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:32:02,450 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 59.637 -30850 6536.3 -37386 -37386 0.00026668 7.6195e-05 0.00030478 7.5005e+05 2024-05-10 08:32:38,293 INFO [main.py:798]
{rank 0/128} MD step = 454300 step time: 00:00:00.345430 Performance: 35.003 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:32:57,068 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 59.458 -30864 6516.7 -37381 -37381 7.6195e-05 0.00024763 0.00036193 7.5026e+05 2024-05-10 08:33:31,680 INFO [main.py:798]
{rank 0/128} MD step = 454400 step time: 00:00:00.332068 Performance: 35.003 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:33:50,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 59.513 -30748 6522.6 -37271 -37271 0.00010477 0.00016191 0.00041907 7.5045e+05 2024-05-10 08:34:24,615 INFO [main.py:798]
{rank 0/128} MD step = 454500 step time: 00:00:00.334269 Performance: 35.002 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-10 08:34:53,891 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 59.502 -30878 6521.5 -37399 -37399 0.00027621 -3.8097e-05 0.00028573 7.506e+05 2024-05-10 08:35:27,794 INFO [main.py:798]
{rank 0/128} MD step = 454600 step time: 00:00:00.407746 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:35:47,623 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 59.956 -30961 6571.2 -37533 -37533 0.00034288 0.00010477 0.00050479 7.5078e+05 2024-05-10 08:36:18,801 INFO [main.py:798]
{rank 0/128} MD step = 454700 step time: 00:00:00.287137 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:36:38,503 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 60.197 -30736 6597.7 -37333 -37333 0.00015239 0.00036193 0.00045717 7.5095e+05 2024-05-10 08:37:12,425 INFO [main.py:798]
{rank 0/128} MD step = 454800 step time: 00:00:00.297526 Performance: 34.999 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:37:31,417 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 59.332 -30862 6502.8 -37365 -37365 0.00019049 0.0002524 0.00026668 7.511e+05 2024-05-10 08:38:06,294 INFO [main.py:798]
{rank 0/128} MD step = 454900 step time: 00:00:00.337122 Performance: 34.998 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:38:25,642 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 60.391 -30820 6619 -37439 -37439 0.00019049 7.6195e-05 0.00045717 7.5127e+05 2024-05-10 08:39:03,003 INFO [main.py:798]
{rank 0/128} MD step = 455000 step time: 00:00:00.317563 Performance: 34.997 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:39:20,915 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 60.402 -30557 6620.1 -37177 -37177 0.00020954 0.00019049 0.00026668 7.5147e+05 2024-05-10 08:39:57,695 INFO [main.py:798]
{rank 0/128} MD step = 455100 step time: 00:00:00.325495 Performance: 34.996 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:40:21,817 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 60.197 -30759 6597.7 -37357 -37357 0.00013334 0.00015239 0.00043812 7.5162e+05 2024-05-10 08:40:56,969 INFO [main.py:798]
{rank 0/128} MD step = 455200 step time: 00:00:00.335227 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:41:15,272 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 60.008 -30832 6576.9 -37409 -37409 0.00024763 0.00013334 0.00045717 7.518e+05 2024-05-10 08:41:49,559 INFO [main.py:798]
{rank 0/128} MD step = 455300 step time: 00:00:00.395114 Performance: 34.994 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:41:56,446 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 59.951 -30746 6570.7 -37317 -37317 0.00033335 -0.00015239 0.00043812 7.5197e+05 2024-05-10 08:42:31,015 INFO [main.py:798]
{rank 0/128} MD step = 455400 step time: 00:00:00.368254 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:42:46,854 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 60.316 -30679 6610.7 -37290 -37290 0.0002143 -2.8573e-05 0.00030478 7.5215e+05 2024-05-10 08:43:21,309 INFO [main.py:798]
{rank 0/128} MD step = 455500 step time: 00:00:00.391602 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:43:33,360 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 60.826 -30796 6666.6 -37463 -37463 0.00016191 0.00023811 0.00038097 7.523e+05 2024-05-10 08:44:06,759 INFO [main.py:798]
{rank 0/128} MD step = 455600 step time: 00:00:00.312955 Performance: 34.996 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:44:20,316 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 60.597 -30658 6641.5 -37299 -37299 0.00019049 -5.7146e-05 0.00024763 7.525e+05 2024-05-10 08:44:55,241 INFO [main.py:798]
{rank 0/128} MD step = 455700 step time: 00:00:00.268723 Performance: 34.996 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:45:16,482 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 60.733 -30610 6656.4 -37267 -37267 0.00015239 0.00011429 0.00050479 7.5268e+05 2024-05-10 08:45:54,020 INFO [main.py:798]
{rank 0/128} MD step = 455800 step time: 00:00:00.308962 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:46:12,110 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 59.826 -30728 6557 -37285 -37285 0.00014287 0.00025716 0.00020954 7.5285e+05 2024-05-10 08:46:46,775 INFO [main.py:798]
{rank 0/128} MD step = 455900 step time: 00:00:00.282728 Performance: 34.994 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:47:02,134 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 60.311 -30598 6610.2 -37208 -37208 0.00034288 4.7622e-05 0.00045717 7.5303e+05 2024-05-10 08:47:39,249 INFO [main.py:798]
{rank 0/128} MD step = 456000 step time: 00:00:00.411349 Performance: 34.994 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:47:54,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 60.058 -30737 6582.5 -37320 -37320 0.00030478 -1.9049e-05 0.00041907 7.5317e+05 2024-05-10 08:48:32,798 INFO [main.py:798]
{rank 0/128} MD step = 456100 step time: 00:00:00.406986 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:48:50,868 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 59.782 -30706 6552.1 -37258 -37258 8.0957e-05 0.00026668 0.00033335 7.5335e+05 2024-05-10 08:49:24,123 INFO [main.py:798]
{rank 0/128} MD step = 456200 step time: 00:00:00.440544 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:49:52,414 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 60.754 -30780 6658.7 -37439 -37439 0.00011429 0.00014763 0.00034288 7.5347e+05 2024-05-10 08:50:25,816 INFO [main.py:798]
{rank 0/128} MD step = 456300 step time: 00:00:00.336612 Performance: 34.991 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:50:39,615 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 60.391 -30663 6618.9 -37282 -37282 8.5719e-05 0.00025716 0.00039526 7.5372e+05 2024-05-10 08:51:15,587 INFO [main.py:798]
{rank 0/128} MD step = 456400 step time: 00:00:00.344776 Performance: 34.991 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:51:31,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 60.743 -30658 6657.5 -37316 -37316 0.00015239 7.6195e-05 0.00030478 7.5388e+05 2024-05-10 08:52:05,504 INFO [main.py:798]
{rank 0/128} MD step = 456500 step time: 00:00:00.348123 Performance: 34.991 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:52:20,015 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 61.166 -30686 6703.9 -37390 -37390 0.00020954 0.00030478 0.00043812 7.5406e+05 2024-05-10 08:52:54,649 INFO [main.py:798]
{rank 0/128} MD step = 456600 step time: 00:00:00.353950 Performance: 34.991 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:53:12,198 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 60.73 -30559 6656.1 -37215 -37215 0.00015239 0.00013334 0.00019049 7.5424e+05 2024-05-10 08:53:47,575 INFO [main.py:798]
{rank 0/128} MD step = 456700 step time: 00:00:00.346680 Performance: 34.990 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:54:10,893 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 60.141 -30700 6591.5 -37292 -37292 0.00022858 0.00019049 0.00040002 7.5441e+05 2024-05-10 08:54:46,476 INFO [main.py:798]
{rank 0/128} MD step = 456800 step time: 00:00:00.410474 Performance: 34.989 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:55:09,778 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 60.046 -30708 6581.1 -37290 -37290 0.00025716 0.00030478 0.00034288 7.5457e+05 2024-05-10 08:55:45,710 INFO [main.py:798]
{rank 0/128} MD step = 456900 step time: 00:00:00.392865 Performance: 34.987 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:55:59,898 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 60.345 -30653 6613.9 -37267 -37267 0.00022858 0.00030478 0.00020954 7.5472e+05 2024-05-10 08:56:34,999 INFO [main.py:798]
{rank 0/128} MD step = 457000 step time: 00:00:00.388288 Performance: 34.987 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-10 08:57:11,795 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 61.214 -30609 6709.1 -37318 -37318 0.00019049 5.7146e-05 0.00032383 7.5492e+05 2024-05-10 08:57:48,460 INFO [main.py:798]
{rank 0/128} MD step = 457100 step time: 00:00:00.365421 Performance: 34.983 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 08:58:05,103 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 60.342 -30814 6613.6 -37428 -37428 0.00019049 0.00028573 0.00043812 7.5507e+05 2024-05-10 08:58:43,756 INFO [main.py:798]
{rank 0/128} MD step = 457200 step time: 00:00:00.417986 Performance: 34.982 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 08:59:08,905 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 60.109 -30808 6588.1 -37396 -37396 0.00030478 0.00021906 0.00026668 7.5527e+05 2024-05-10 08:59:44,583 INFO [main.py:798]
{rank 0/128} MD step = 457300 step time: 00:00:00.418802 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 08:59:59,887 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 59.351 -30844 6504.9 -37349 -37349 0.00019049 0.00016191 0.00046669 7.5542e+05 2024-05-10 09:00:34,700 INFO [main.py:798]
{rank 0/128} MD step = 457400 step time: 00:00:00.408274 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:00:45,862 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 60.952 -30753 6680.4 -37433 -37433 0.00010477 0.00015239 0.00026668 7.556e+05 2024-05-10 09:01:22,556 INFO [main.py:798]
{rank 0/128} MD step = 457500 step time: 00:00:00.397120 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:01:45,021 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 59.785 -30867 6552.5 -37419 -37419 0.00017144 -9.5243e-06 0.00037145 7.5575e+05 2024-05-10 09:02:19,082 INFO [main.py:798]
{rank 0/128} MD step = 457600 step time: 00:00:00.293310 Performance: 34.980 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:02:43,469 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 59.411 -30805 6511.5 -37316 -37316 0.00021906 0.00010477 0.00034288 7.5595e+05 2024-05-10 09:03:15,553 INFO [main.py:798]
{rank 0/128} MD step = 457700 step time: 00:00:00.319394 Performance: 34.979 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:03:29,191 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 59.911 -30904 6566.3 -37471 -37471 0.00015239 0.00019049 0.00025716 7.5608e+05 2024-05-10 09:04:06,233 INFO [main.py:798]
{rank 0/128} MD step = 457800 step time: 00:00:00.346947 Performance: 34.978 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:04:24,721 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 59.959 -30760 6571.6 -37332 -37332 5.7146e-05 0.00019049 0.00036193 7.5628e+05 2024-05-10 09:04:54,983 INFO [main.py:798]
{rank 0/128} MD step = 457900 step time: 00:00:00.374159 Performance: 34.978 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:05:05,985 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 59.595 -30810 6531.6 -37342 -37342 0.00019049 0.00017144 0.00051431 7.5644e+05 2024-05-10 09:05:40,729 INFO [main.py:798]
{rank 0/128} MD step = 458000 step time: 00:00:00.279716 Performance: 34.979 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:06:17,148 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 60.516 -30686 6632.6 -37318 -37318 0.00020954 -0.00011429 0.00051431 7.5659e+05 2024-05-10 09:06:52,798 INFO [main.py:798]
{rank 0/128} MD step = 458100 step time: 00:00:00.349515 Performance: 34.976 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:07:11,451 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 59.324 -30844 6502 -37346 -37346 0.00021906 0.00022858 0.00043812 7.5676e+05 2024-05-10 09:07:45,278 INFO [main.py:798]
{rank 0/128} MD step = 458200 step time: 00:00:00.401950 Performance: 34.975 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:07:58,974 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 59.461 -31007 6517 -37524 -37524 0.00017144 7.6195e-05 0.00038097 7.5687e+05 2024-05-10 09:08:33,493 INFO [main.py:798]
{rank 0/128} MD step = 458300 step time: 00:00:00.347628 Performance: 34.975 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:08:50,527 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 59.625 -30831 6534.9 -37366 -37366 0.00014763 0 0.00034288 7.571e+05 2024-05-10 09:09:24,564 INFO [main.py:798]
{rank 0/128} MD step = 458400 step time: 00:00:00.358259 Performance: 34.975 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:09:57,679 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 59.88 -30857 6562.9 -37420 -37420 0.00020001 0.00012382 0.00026668 7.5725e+05 2024-05-10 09:10:30,454 INFO [main.py:798]
{rank 0/128} MD step = 458500 step time: 00:00:00.377023 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:10:47,741 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 60.295 -30758 6608.4 -37366 -37366 0.00025597 0.00018572 0.00048574 7.5744e+05 2024-05-10 09:11:20,200 INFO [main.py:798]
{rank 0/128} MD step = 458600 step time: 00:00:00.383904 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:11:36,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 59.74 -30855 6547.6 -37403 -37403 0.00023811 5.7146e-05 0.00026668 7.576e+05 2024-05-10 09:12:12,096 INFO [main.py:798]
{rank 0/128} MD step = 458700 step time: 00:00:00.358153 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:12:29,072 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 59.467 -30772 6517.6 -37289 -37289 -9.7625e-05 0.00011429 0.00024763 7.5778e+05 2024-05-10 09:13:02,406 INFO [main.py:798]
{rank 0/128} MD step = 458800 step time: 00:00:00.292077 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:13:28,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458800 91760 59.642 -30764 6536.8 -37301 -37301 0.00013334 0 0.00053336 7.5794e+05 2024-05-10 09:14:05,791 INFO [main.py:798]
{rank 0/128} MD step = 458900 step time: 00:00:00.330294 Performance: 34.970 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:14:25,234 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 61.12 -30629 6698.8 -37328 -37328 5.7146e-05 0.00014287 0.00037145 7.581e+05 2024-05-10 09:14:59,341 INFO [main.py:798]
{rank 0/128} MD step = 459000 step time: 00:00:00.353769 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:15:14,298 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 60.433 -30598 6623.5 -37221 -37221 0.00014287 0.00026668 0.00043812 7.583e+05 2024-05-10 09:15:47,228 INFO [main.py:798]
{rank 0/128} MD step = 459100 step time: 00:00:00.315739 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:16:04,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 60.3 -30738 6608.9 -37347 -37347 0.00021906 0.00029525 0.00024287 7.5846e+05 2024-05-10 09:16:39,309 INFO [main.py:798]
{rank 0/128} MD step = 459200 step time: 00:00:00.379731 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:16:54,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459200 91840 59.573 -30756 6529.3 -37285 -37285 7.6195e-05 0.00014287 0.00040002 7.5863e+05 2024-05-10 09:17:29,419 INFO [main.py:798]
{rank 0/128} MD step = 459300 step time: 00:00:00.417611 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:17:52,120 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 58.663 -30779 6429.5 -37208 -37208 0.00017144 6.667e-05 0.00033335 7.5878e+05 2024-05-10 09:18:23,687 INFO [main.py:798]
{rank 0/128} MD step = 459400 step time: 00:00:00.341805 Performance: 34.968 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:18:38,794 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 61.034 -30459 6689.4 -37149 -37149 0.00026668 0.00013334 0.00032383 7.5896e+05 2024-05-10 09:19:14,301 INFO [main.py:798]
{rank 0/128} MD step = 459500 step time: 00:00:00.318062 Performance: 34.968 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:19:29,103 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 59.412 -30721 6511.7 -37233 -37233 0.00028097 0.00016191 0.00038097 7.5914e+05 2024-05-10 09:20:04,712 INFO [main.py:798]
{rank 0/128} MD step = 459600 step time: 00:00:00.303676 Performance: 34.968 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:20:20,605 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 59.692 -30695 6542.3 -37238 -37238 0.00025716 0.00026192 0.00050479 7.5932e+05 2024-05-10 09:20:53,104 INFO [main.py:798]
{rank 0/128} MD step = 459700 step time: 00:00:00.290988 Performance: 34.968 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:21:09,618 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 59.871 -30687 6561.9 -37249 -37249 0.0001762 0.00020954 0.00028573 7.5946e+05 2024-05-10 09:21:45,068 INFO [main.py:798]
{rank 0/128} MD step = 459800 step time: 00:00:00.284276 Performance: 34.967 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:22:02,889 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 60.272 -30601 6605.9 -37207 -37207 0.00020001 8.5719e-05 0.00045717 7.5963e+05 2024-05-10 09:22:39,112 INFO [main.py:798]
{rank 0/128} MD step = 459900 step time: 00:00:00.351022 Performance: 34.967 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:22:52,986 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 59.344 -30766 6504.2 -37271 -37271 0.00012858 0.00010477 0.00040955 7.5979e+05 2024-05-10 09:23:28,991 INFO [main.py:798]
{rank 0/128} MD step = 460000 step time: 00:00:00.343613 Performance: 34.967 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-10 09:24:06,608 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 60.159 -30613 6593.5 -37206 -37206 0.00011905 3.8097e-05 0.00049527 7.5998e+05 2024-05-10 09:24:41,112 INFO [main.py:798]
{rank 0/128} MD step = 460100 step time: 00:00:00.328260 Performance: 34.963 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 09:24:54,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460100 92020 60.389 -30605 6618.7 -37223 -37223 -0.00015239 0.00024763 0.00024763 7.6015e+05 2024-05-10 09:25:34,533 INFO [main.py:798]
{rank 0/128} MD step = 460200 step time: 00:00:00.304091 Performance: 34.963 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 09:25:52,140 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 60.039 -30615 6580.4 -37196 -37196 -7.6195e-05 0.00021906 0.00043812 7.6032e+05 2024-05-10 09:26:29,306 INFO [main.py:798]
{rank 0/128} MD step = 460300 step time: 00:00:00.347126 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 09:26:50,046 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 60.549 -30658 6636.3 -37294 -37294 0.00030478 0 0.00041907 7.6048e+05 2024-05-10 09:27:25,367 INFO [main.py:798]
{rank 0/128} MD step = 460400 step time: 00:00:00.378339 Performance: 34.961 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 09:27:39,855 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 59.961 -30605 6571.8 -37176 -37176 0.00024763 0.00024763 0.00034288 7.6068e+05 2024-05-10 09:28:13,083 INFO [main.py:798]
{rank 0/128} MD step = 460500 step time: 00:00:00.390466 Performance: 34.961 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 09:28:31,250 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 59.627 -30630 6535.2 -37166 -37166 8.5719e-05 0.00019049 0.00043812 7.6083e+05 2024-05-10 09:29:02,088 INFO [main.py:798]
{rank 0/128} MD step = 460600 step time: 00:00:00.287106 Performance: 34.961 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-10 09:29:26,172 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 60.531 -30631 6634.3 -37265 -37265 0.00026668 0.00015239 0.00049527 7.61e+05 2024-05-10 09:30:02,719 INFO [main.py:798]
{rank 0/128} MD step = 460700 step time: 00:00:00.324799 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:30:24,116 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 60.111 -30761 6588.2 -37349 -37349 8.5719e-05 9.5243e-05 0.00032383 7.6114e+05 2024-05-10 09:30:55,802 INFO [main.py:798]
{rank 0/128} MD step = 460800 step time: 00:00:00.303169 Performance: 34.959 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:31:09,382 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 60.319 -30719 6611 -37330 -37330 0.00016191 7.6195e-05 0.00043812 7.6135e+05 2024-05-10 09:31:48,082 INFO [main.py:798]
{rank 0/128} MD step = 460900 step time: 00:00:00.304191 Performance: 34.958 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:32:04,021 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 60.955 -30545 6680.7 -37225 -37225 0.00022858 0.00023811 0.00038097 7.6152e+05 2024-05-10 09:32:42,347 INFO [main.py:798]
{rank 0/128} MD step = 461000 step time: 00:00:00.265342 Performance: 34.958 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:33:09,284 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 60.392 -30752 6619 -37371 -37371 0.00010477 3.8097e-05 0.00038097 7.6167e+05 2024-05-10 09:33:47,525 INFO [main.py:798]
{rank 0/128} MD step = 461100 step time: 00:00:00.350586 Performance: 34.955 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:34:00,357 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 60.296 -30538 6608.6 -37146 -37146 0.00028573 0.0002262 0.00022858 7.6187e+05 2024-05-10 09:34:39,954 INFO [main.py:798]
{rank 0/128} MD step = 461200 step time: 00:00:00.353211 Performance: 34.955 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:35:00,263 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 60.499 -30704 6630.8 -37334 -37334 0.00015239 0.00013334 0.00052384 7.6205e+05 2024-05-10 09:35:34,226 INFO [main.py:798]
{rank 0/128} MD step = 461300 step time: 00:00:00.333839 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:35:48,549 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 61.37 -30541 6726.2 -37267 -37267 4.7622e-05 0.00017144 0.00032383 7.6222e+05 2024-05-10 09:36:22,668 INFO [main.py:798]
{rank 0/128} MD step = 461400 step time: 00:00:00.359760 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:36:41,916 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 60.289 -30662 6607.8 -37270 -37270 0.00015239 0.00022858 0.00019049 7.6242e+05 2024-05-10 09:37:15,257 INFO [main.py:798]
{rank 0/128} MD step = 461500 step time: 00:00:00.302635 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:37:34,869 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 59.884 -30729 6563.3 -37292 -37292 0 0.00025716 0.00032383 7.626e+05 2024-05-10 09:38:11,212 INFO [main.py:798]
{rank 0/128} MD step = 461600 step time: 00:00:00.491670 Performance: 34.953 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:38:32,333 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 60.555 -30513 6636.9 -37150 -37150 0.00015239 0.00027621 0.00026668 7.6279e+05 2024-05-10 09:39:05,801 INFO [main.py:798]
{rank 0/128} MD step = 461700 step time: 00:00:00.361986 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:39:20,723 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 59.406 -30664 6511 -37174 -37174 0.00024763 0.00028573 0.00059051 7.6295e+05 2024-05-10 09:39:52,934 INFO [main.py:798]
{rank 0/128} MD step = 461800 step time: 00:00:00.353637 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:40:11,374 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 60.087 -30689 6585.6 -37275 -37275 0.00024763 6.667e-05 0.0004286 7.631e+05 2024-05-10 09:40:44,818 INFO [main.py:798]
{rank 0/128} MD step = 461900 step time: 00:00:00.327259 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:41:05,713 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 60.044 -30587 6580.9 -37167 -37167 -1.9049e-05 1.9049e-05 0.00028573 7.6325e+05 2024-05-10 09:41:40,098 INFO [main.py:798]
{rank 0/128} MD step = 462000 step time: 00:00:00.354075 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:41:55,135 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 60.618 -30739 6643.8 -37383 -37383 0.00011429 0.0001762 0.0004286 7.6338e+05 2024-05-10 09:42:29,741 INFO [main.py:798]
{rank 0/128} MD step = 462100 step time: 00:00:00.399565 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:42:48,334 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 59.8 -30630 6554.2 -37184 -37184 6.667e-05 0.00015239 0.00038097 7.6358e+05 2024-05-10 09:43:21,964 INFO [main.py:798]
{rank 0/128} MD step = 462200 step time: 00:00:00.370545 Performance: 34.950 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:43:38,586 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 60.61 -30554 6643 -37197 -37197 0.00036193 0.00025954 0.00030478 7.6373e+05 2024-05-10 09:44:08,636 INFO [main.py:798]
{rank 0/128} MD step = 462300 step time: 00:00:00.340701 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:44:24,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 59.466 -30748 6517.5 -37265 -37265 0.00017144 0.00015239 0.00050479 7.6387e+05 2024-05-10 09:44:56,490 INFO [main.py:798]
{rank 0/128} MD step = 462400 step time: 00:00:00.353487 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:45:13,367 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 60.717 -30583 6654.7 -37238 -37238 0.00024763 0.00026668 0.00050717 7.6402e+05 2024-05-10 09:45:45,040 INFO [main.py:798]
{rank 0/128} MD step = 462500 step time: 00:00:00.380522 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:45:58,500 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 60.659 -30644 6648.3 -37293 -37293 0.00020954 6.667e-05 0.0004286 7.6418e+05 2024-05-10 09:46:29,553 INFO [main.py:798]
{rank 0/128} MD step = 462600 step time: 00:00:00.314384 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:46:49,244 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 59.057 -30723 6472.7 -37196 -37196 0.00026668 0 0.00047622 7.6435e+05 2024-05-10 09:47:23,264 INFO [main.py:798]
{rank 0/128} MD step = 462700 step time: 00:00:00.313586 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:47:39,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 60.25 -30615 6603.4 -37219 -37219 0.00030478 0.00022858 0.00027621 7.6453e+05 2024-05-10 09:48:12,603 INFO [main.py:798]
{rank 0/128} MD step = 462800 step time: 00:00:00.266423 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:48:31,104 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 60.744 -30627 6657.6 -37284 -37284 0.00015239 0.00016191 0.0004286 7.6467e+05 2024-05-10 09:49:07,649 INFO [main.py:798]
{rank 0/128} MD step = 462900 step time: 00:00:00.267894 Performance: 34.951 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-10 09:49:39,151 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 59.76 -30737 6549.7 -37286 -37286 1.9049e-05 0.00030478 0.00024763 7.6487e+05 2024-05-10 09:50:12,998 INFO [main.py:798]
{rank 0/128} MD step = 463000 step time: 00:00:00.324040 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:50:28,784 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 61.548 -30676 6745.8 -37422 -37422 0.00020954 0.00022858 0.00040955 7.6503e+05 2024-05-10 09:51:00,026 INFO [main.py:798]
{rank 0/128} MD step = 463100 step time: 00:00:00.282399 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:51:16,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463100 92620 59.95 -30767 6570.6 -37337 -37337 0.00011905 9.5243e-05 0.0003524 7.6517e+05 2024-05-10 09:51:55,590 INFO [main.py:798]
{rank 0/128} MD step = 463200 step time: 00:00:00.356118 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:52:14,541 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 59.738 -30658 6547.3 -37205 -37205 -7.6195e-05 0.00015239 0.00038097 7.6537e+05 2024-05-10 09:52:49,200 INFO [main.py:798]
{rank 0/128} MD step = 463300 step time: 00:00:00.323342 Performance: 34.947 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:53:04,789 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 59.599 -30758 6532.1 -37291 -37291 0.00020954 0.00011429 0.00018572 7.655e+05 2024-05-10 09:53:39,290 INFO [main.py:798]
{rank 0/128} MD step = 463400 step time: 00:00:00.372536 Performance: 34.947 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:53:57,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463400 92680 59.856 -30621 6560.3 -37182 -37182 0.00020954 0.00026668 0.00030478 7.6567e+05 2024-05-10 09:54:26,002 INFO [main.py:798]
{rank 0/128} MD step = 463500 step time: 00:00:00.387710 Performance: 34.947 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:54:47,304 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 60.444 -30652 6624.8 -37277 -37277 0.00015715 -0.00011429 0.00036193 7.6581e+05 2024-05-10 09:55:19,466 INFO [main.py:798]
{rank 0/128} MD step = 463600 step time: 00:00:00.310545 Performance: 34.947 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:55:37,400 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 60.884 -30560 6673 -37233 -37233 0.00019049 0.00017144 0.00038097 7.6595e+05 2024-05-10 09:56:21,397 INFO [main.py:798]
{rank 0/128} MD step = 463700 step time: 00:00:00.335307 Performance: 34.945 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:56:42,554 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 59.484 -30780 6519.5 -37299 -37299 2.8573e-05 0.00015715 0.00045717 7.661e+05 2024-05-10 09:57:19,878 INFO [main.py:798]
{rank 0/128} MD step = 463800 step time: 00:00:00.371435 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:57:37,161 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 60.923 -30555 6677.2 -37232 -37232 0.00017144 0.00015239 0.00045717 7.6627e+05 2024-05-10 09:58:10,473 INFO [main.py:798]
{rank 0/128} MD step = 463900 step time: 00:00:00.321164 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:58:28,980 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 60.534 -30673 6634.6 -37308 -37308 0.00022858 4.7622e-05 0.00038097 7.6645e+05 2024-05-10 09:59:06,080 INFO [main.py:798]
{rank 0/128} MD step = 464000 step time: 00:00:00.316100 Performance: 34.942 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 09:59:35,562 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 60.046 -30782 6581.1 -37363 -37363 0.00013334 0.00025716 0.00045717 7.6661e+05 2024-05-10 10:00:18,044 INFO [main.py:798]
{rank 0/128} MD step = 464100 step time: 00:00:00.310885 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 10:00:39,936 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 59.356 -30838 6505.5 -37344 -37344 0.00010477 0.00022858 0.00038097 7.6676e+05 2024-05-10 10:01:15,922 INFO [main.py:798]
{rank 0/128} MD step = 464200 step time: 00:00:00.321794 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 10:01:36,835 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 60.596 -30648 6641.4 -37289 -37289 0.00014287 0.00026192 0.00045717 7.6696e+05 2024-05-10 10:02:11,535 INFO [main.py:798]
{rank 0/128} MD step = 464300 step time: 00:00:00.308259 Performance: 34.937 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 10:02:32,008 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 60.549 -30598 6636.3 -37234 -37234 0.00026192 0.00024763 0.00038097 7.6711e+05 2024-05-10 10:03:07,370 INFO [main.py:798]
{rank 0/128} MD step = 464400 step time: 00:00:00.320175 Performance: 34.936 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 10:03:24,443 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 61.124 -30614 6699.3 -37313 -37313 7.6195e-05 0.00024763 0.00036193 7.6725e+05 2024-05-10 10:03:59,319 INFO [main.py:798]
{rank 0/128} MD step = 464500 step time: 00:00:00.393710 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 10:04:30,299 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 61.07 -30706 6693.3 -37400 -37400 0.00015239 0.00019049 0.00041907 7.6744e+05 2024-05-10 10:05:03,843 INFO [main.py:798]
{rank 0/128} MD step = 464600 step time: 00:00:00.364389 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-10 10:05:25,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464600 92920 61.264 -30521 6714.7 -37235 -37235 3.8097e-05 0.00027621 0.00047622 7.6766e+05 2024-05-10 10:06:03,643 INFO [main.py:798]
{rank 0/128} MD step = 464700 step time: 00:00:00.326570 Performance: 34.931 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:06:18,468 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 60.031 -30827 6579.4 -37407 -37407 0.00020001 0.00014287 0.00021906 7.6782e+05 2024-05-10 10:06:58,012 INFO [main.py:798]
{rank 0/128} MD step = 464800 step time: 00:00:00.352470 Performance: 34.931 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:07:18,605 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 59.759 -30731 6549.6 -37281 -37281 7.6195e-05 0.00015239 0.00018096 7.68e+05 2024-05-10 10:07:58,889 INFO [main.py:798]
{rank 0/128} MD step = 464900 step time: 00:00:00.323652 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:08:19,945 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 59.642 -30685 6536.9 -37222 -37222 0.00030478 0.00024763 0.00026668 7.6819e+05 2024-05-10 10:08:55,867 INFO [main.py:798]
{rank 0/128} MD step = 465000 step time: 00:00:00.289395 Performance: 34.928 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:09:11,298 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 60.613 -30527 6643.3 -37171 -37171 0.00019049 0.00020954 0.00045717 7.6835e+05 2024-05-10 10:09:47,211 INFO [main.py:798]
{rank 0/128} MD step = 465100 step time: 00:00:00.346921 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:10:07,625 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 59.991 -30617 6575.1 -37192 -37192 0.00019049 0.00011429 0.00038097 7.6853e+05 2024-05-10 10:10:40,675 INFO [main.py:798]
{rank 0/128} MD step = 465200 step time: 00:00:00.257815 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:10:58,566 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 60.596 -30621 6641.4 -37262 -37262 0.00024763 0.00020001 0.0003143 7.6873e+05 2024-05-10 10:11:34,701 INFO [main.py:798]
{rank 0/128} MD step = 465300 step time: 00:00:00.337631 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:11:50,857 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 60.403 -30648 6620.2 -37268 -37268 0.00020954 0.00030478 0.00026668 7.689e+05 2024-05-10 10:12:26,907 INFO [main.py:798]
{rank 0/128} MD step = 465400 step time: 00:00:00.313014 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:12:44,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465400 93080 59.924 -30690 6567.7 -37258 -37258 0.00016191 0.00011429 0.00038097 7.6908e+05 2024-05-10 10:13:20,732 INFO [main.py:798]
{rank 0/128} MD step = 465500 step time: 00:00:00.399667 Performance: 34.925 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:13:33,875 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 58.879 -30929 6453.2 -37382 -37382 0.00018096 3.8097e-05 0.00040002 7.6923e+05 2024-05-10 10:14:08,342 INFO [main.py:798]
{rank 0/128} MD step = 465600 step time: 00:00:00.388571 Performance: 34.925 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:14:26,188 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 58.947 -30883 6460.7 -37343 -37343 9.5243e-05 0.00019049 0.00041907 7.6937e+05 2024-05-10 10:14:59,198 INFO [main.py:798]
{rank 0/128} MD step = 465700 step time: 00:00:00.349051 Performance: 34.925 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:15:19,943 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 59.975 -30688 6573.4 -37261 -37261 -0.00014287 0.00030478 0.00034288 7.6956e+05 2024-05-10 10:15:58,845 INFO [main.py:798]
{rank 0/128} MD step = 465800 step time: 00:00:00.408999 Performance: 34.924 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:16:13,783 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 60.719 -30625 6654.9 -37280 -37280 0.00023811 0.00022858 0.00041907 7.6973e+05 2024-05-10 10:16:51,471 INFO [main.py:798]
{rank 0/128} MD step = 465900 step time: 00:00:00.383853 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:17:32,311 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 59.859 -30723 6560.6 -37284 -37284 0.00017144 0.00022858 0.00046431 7.6989e+05 2024-05-10 10:18:04,973 INFO [main.py:798]
{rank 0/128} MD step = 466000 step time: 00:00:00.308776 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:18:22,629 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 59.615 -30796 6533.9 -37330 -37330 5.7146e-05 0.00026668 0.00020954 7.7008e+05 2024-05-10 10:18:59,092 INFO [main.py:798]
{rank 0/128} MD step = 466100 step time: 00:00:00.314830 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:19:13,209 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 59.798 -30676 6554 -37230 -37230 -1.9049e-05 7.6195e-05 0.00030478 7.7023e+05 2024-05-10 10:19:49,200 INFO [main.py:798]
{rank 0/128} MD step = 466200 step time: 00:00:00.299203 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:20:02,345 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 59.608 -30795 6533.1 -37328 -37328 0.00016191 0.00026668 0.00040955 7.704e+05 2024-05-10 10:20:37,940 INFO [main.py:798]
{rank 0/128} MD step = 466300 step time: 00:00:00.343990 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:20:53,523 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 60.639 -30739 6646.1 -37385 -37385 0.00015239 0.00020954 0.00045717 7.7057e+05 2024-05-10 10:21:29,823 INFO [main.py:798]
{rank 0/128} MD step = 466400 step time: 00:00:00.336648 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:21:45,733 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 59.316 -30847 6501.1 -37348 -37348 0.00015239 0.00030478 0.0003905 7.7075e+05 2024-05-10 10:22:19,673 INFO [main.py:798]
{rank 0/128} MD step = 466500 step time: 00:00:00.329620 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:22:33,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 59.388 -30715 6509 -37224 -37224 0.00018572 0.00015239 0.0003143 7.7092e+05 2024-05-10 10:23:06,425 INFO [main.py:798]
{rank 0/128} MD step = 466600 step time: 00:00:00.305371 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:23:19,324 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 60.138 -30726 6591.2 -37317 -37317 -9.5243e-05 0.00023811 0.00027621 7.711e+05 2024-05-10 10:23:57,426 INFO [main.py:798]
{rank 0/128} MD step = 466700 step time: 00:00:00.301844 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:24:12,269 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 60.348 -30698 6614.2 -37312 -37312 4.7622e-05 0.00014287 0.00036193 7.713e+05 2024-05-10 10:24:43,702 INFO [main.py:798]
{rank 0/128} MD step = 466800 step time: 00:00:00.282050 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:25:13,853 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 59.938 -30646 6569.3 -37215 -37215 0.00015239 0.00028573 0.00036193 7.7147e+05 2024-05-10 10:25:44,069 INFO [main.py:798]
{rank 0/128} MD step = 466900 step time: 00:00:00.280035 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:25:58,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466900 93380 60.219 -30566 6600 -37166 -37166 0.00029525 0.00030478 0.0004024 7.7164e+05 2024-05-10 10:26:33,710 INFO [main.py:798]
{rank 0/128} MD step = 467000 step time: 00:00:00.279868 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:26:45,205 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 60.196 -30735 6597.5 -37333 -37333 0.00011429 0.00024763 0.00051431 7.7177e+05 2024-05-10 10:27:25,102 INFO [main.py:798]
{rank 0/128} MD step = 467100 step time: 00:00:00.287991 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:27:38,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 60.041 -30646 6580.6 -37227 -37227 0.00011429 0.00034288 0.00043812 7.7195e+05 2024-05-10 10:28:15,394 INFO [main.py:798]
{rank 0/128} MD step = 467200 step time: 00:00:00.306577 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:28:26,794 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 59.455 -30609 6516.4 -37125 -37125 0.00032383 -2.8573e-05 0.00041907 7.7214e+05 2024-05-10 10:29:03,262 INFO [main.py:798]
{rank 0/128} MD step = 467300 step time: 00:00:00.343096 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:29:18,368 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 59.853 -30594 6560 -37154 -37154 0.00019049 0.00015239 0.0003905 7.7229e+05 2024-05-10 10:29:54,522 INFO [main.py:798]
{rank 0/128} MD step = 467400 step time: 00:00:00.357063 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:30:07,405 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 60.028 -30624 6579.2 -37203 -37203 0.00019049 0.00017144 0.00051908 7.7248e+05 2024-05-10 10:30:41,992 INFO [main.py:798]
{rank 0/128} MD step = 467500 step time: 00:00:00.420784 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:30:59,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 60.169 -30763 6594.6 -37358 -37358 0.00021906 0.00013334 0.00036193 7.7265e+05 2024-05-10 10:31:32,559 INFO [main.py:798]
{rank 0/128} MD step = 467600 step time: 00:00:00.311392 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:31:45,746 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 61.266 -30569 6714.8 -37284 -37284 9.5243e-05 0.00017144 0.00028573 7.7281e+05 2024-05-10 10:32:19,342 INFO [main.py:798]
{rank 0/128} MD step = 467700 step time: 00:00:00.340626 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:32:33,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 60.393 -30749 6619.1 -37368 -37368 0.00023335 0.00020954 0.00045717 7.7301e+05 2024-05-10 10:33:06,458 INFO [main.py:798]
{rank 0/128} MD step = 467800 step time: 00:00:00.361991 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:33:21,208 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 60.085 -30702 6585.4 -37287 -37287 0.00013334 0.00023811 0.00012382 7.732e+05 2024-05-10 10:33:53,986 INFO [main.py:798]
{rank 0/128} MD step = 467900 step time: 00:00:00.308778 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:34:10,827 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 59.999 -30785 6576 -37361 -37361 -0.00015239 4.7622e-05 0.0003905 7.7337e+05 2024-05-10 10:34:46,855 INFO [main.py:798]
{rank 0/128} MD step = 468000 step time: 00:00:00.296101 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:34:59,219 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 60.134 -30726 6590.8 -37317 -37317 0.00026668 0.00026192 0.00028573 7.7355e+05 2024-05-10 10:35:34,356 INFO [main.py:798]
{rank 0/128} MD step = 468100 step time: 00:00:00.283979 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:35:47,929 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 60.058 -30794 6582.4 -37376 -37376 0.00019049 0.00012382 0.00038097 7.7371e+05 2024-05-10 10:36:23,865 INFO [main.py:798]
{rank 0/128} MD step = 468200 step time: 00:00:00.367354 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:36:38,201 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 59.189 -30821 6487.1 -37308 -37308 6.4289e-05 0.00019049 0.00047622 7.739e+05 2024-05-10 10:37:12,008 INFO [main.py:798]
{rank 0/128} MD step = 468300 step time: 00:00:00.346046 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:37:27,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468300 93660 59.783 -30885 6552.3 -37437 -37437 0.00023811 0.00015239 0.00026668 7.7403e+05 2024-05-10 10:38:01,654 INFO [main.py:798]
{rank 0/128} MD step = 468400 step time: 00:00:00.376696 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:38:26,558 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 60.024 -30858 6578.7 -37436 -37436 0.00022858 0.00027144 0.00030478 7.7418e+05 2024-05-10 10:39:00,364 INFO [main.py:798]
{rank 0/128} MD step = 468500 step time: 00:00:00.386142 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:39:13,619 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 59.978 -30728 6573.7 -37302 -37302 -0.00018096 9.5243e-05 0.00032383 7.7437e+05 2024-05-10 10:39:48,947 INFO [main.py:798]
{rank 0/128} MD step = 468600 step time: 00:00:00.340790 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:40:04,567 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 58.793 -30864 6443.8 -37308 -37308 0.00019049 0.00011429 0.00034288 7.7454e+05 2024-05-10 10:40:39,867 INFO [main.py:798]
{rank 0/128} MD step = 468700 step time: 00:00:00.365067 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:40:54,507 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 60.202 -30633 6598.3 -37232 -37232 0.00020001 0.00025716 0.00038097 7.7471e+05 2024-05-10 10:41:31,400 INFO [main.py:798]
{rank 0/128} MD step = 468800 step time: 00:00:00.377900 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:41:44,605 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 59.762 -30893 6550 -37443 -37443 0.00019525 0.00022858 0.00021906 7.7485e+05 2024-05-10 10:42:19,901 INFO [main.py:798]
{rank 0/128} MD step = 468900 step time: 00:00:00.372364 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:42:35,757 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 59.76 -30778 6549.8 -37328 -37328 0.00019525 0.00012858 0.00026668 7.7506e+05 2024-05-10 10:43:08,427 INFO [main.py:798]
{rank 0/128} MD step = 469000 step time: 00:00:00.396920 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:43:22,757 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 59.912 -30608 6566.5 -37174 -37174 0.00013334 0.00022858 0.00041907 7.7526e+05 2024-05-10 10:43:53,622 INFO [main.py:798]
{rank 0/128} MD step = 469100 step time: 00:00:00.363877 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:44:13,054 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 60.249 -30697 6603.4 -37301 -37301 0.00025716 0.00025954 0.00036193 7.754e+05 2024-05-10 10:44:45,392 INFO [main.py:798]
{rank 0/128} MD step = 469200 step time: 00:00:00.328278 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:44:59,528 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 60.164 -30675 6594 -37269 -37269 7.6195e-05 -5.7146e-05 0.00028573 7.7556e+05 2024-05-10 10:45:36,678 INFO [main.py:798]
{rank 0/128} MD step = 469300 step time: 00:00:00.379843 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:45:52,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469300 93860 60.377 -30652 6617.4 -37269 -37269 7.6195e-05 0.00022858 0.00034288 7.7576e+05 2024-05-10 10:46:26,542 INFO [main.py:798]
{rank 0/128} MD step = 469400 step time: 00:00:00.367505 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:46:44,443 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 59.321 -30888 6501.6 -37390 -37390 0.00013334 0.00022858 0.00034288 7.7589e+05 2024-05-10 10:47:18,757 INFO [main.py:798]
{rank 0/128} MD step = 469500 step time: 00:00:00.326591 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:47:35,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 60.325 -30755 6611.7 -37366 -37366 0.00015239 -4.286e-05 0.0003905 7.7607e+05 2024-05-10 10:48:11,075 INFO [main.py:798]
{rank 0/128} MD step = 469600 step time: 00:00:00.363705 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:48:26,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469600 93920 59.53 -30878 6524.5 -37402 -37402 0.00015239 9.5243e-05 0.00038097 7.7626e+05 2024-05-10 10:49:02,926 INFO [main.py:798]
{rank 0/128} MD step = 469700 step time: 00:00:00.391476 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:49:23,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469700 93940 60.485 -30770 6629.2 -37399 -37399 0.00028573 0.00014287 0.00038097 7.7641e+05 2024-05-10 10:49:57,774 INFO [main.py:798]
{rank 0/128} MD step = 469800 step time: 00:00:00.308791 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:50:12,953 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 59.602 -30871 6532.5 -37403 -37403 0.00013334 0.00020954 0.00041907 7.766e+05 2024-05-10 10:50:50,776 INFO [main.py:798]
{rank 0/128} MD step = 469900 step time: 00:00:00.369605 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 10:51:07,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 59.999 -30830 6576 -37406 -37406 0.00018096 0.00015239 0.00034288 7.768e+05 2024-05-10 10:51:40,843 INFO [main.py:798]
{rank 0/128} MD step = 470000 step time: 00:00:00.389834 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 10:51:54,601 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 59.44 -30864 6514.7 -37379 -37379 -0.00020954 0.00015239 0.00047622 7.7698e+05 2024-05-10 10:52:27,551 INFO [main.py:798]
{rank 0/128} MD step = 470100 step time: 00:00:00.383776 Performance: 34.914 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:52:40,807 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 60.623 -30863 6644.4 -37507 -37507 5.7146e-05 0.00017144 0.00030478 7.7713e+05 2024-05-10 10:53:16,249 INFO [main.py:798]
{rank 0/128} MD step = 470200 step time: 00:00:00.384833 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:53:30,802 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 59.467 -30882 6517.7 -37399 -37399 0.00013334 0.00011429 0.00030478 7.7733e+05 2024-05-10 10:54:06,025 INFO [main.py:798]
{rank 0/128} MD step = 470300 step time: 00:00:00.282343 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:54:24,319 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 59.639 -30872 6536.5 -37409 -37409 0.00011429 0.00010477 0.00028573 7.7748e+05 2024-05-10 10:54:56,848 INFO [main.py:798]
{rank 0/128} MD step = 470400 step time: 00:00:00.330867 Performance: 34.914 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:55:13,988 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 59.86 -30753 6560.8 -37314 -37314 0.00029049 0.00026192 0.00020954 7.7765e+05 2024-05-10 10:55:49,647 INFO [main.py:798]
{rank 0/128} MD step = 470500 step time: 00:00:00.449833 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 10:56:07,772 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 61.341 -30664 6723.1 -37387 -37387 7.1433e-05 0.00028573 0.00040002 7.7781e+05 2024-05-10 10:56:38,466 INFO [main.py:798]
{rank 0/128} MD step = 470600 step time: 00:00:00.391271 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 10:56:55,056 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 59.244 -30824 6493.3 -37317 -37317 0.00014763 0.00013334 0.00043812 7.7802e+05 2024-05-10 10:57:28,822 INFO [main.py:798]
{rank 0/128} MD step = 470700 step time: 00:00:00.441159 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 10:57:43,870 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 59.265 -30788 6495.5 -37283 -37283 0.00015239 0.00020001 0.00042383 7.7817e+05 2024-05-10 10:58:13,026 INFO [main.py:798]
{rank 0/128} MD step = 470800 step time: 00:00:00.348929 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:58:29,781 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 59.379 -30833 6508 -37341 -37341 -0.00012858 0.00019049 0.0004286 7.7833e+05 2024-05-10 10:59:01,673 INFO [main.py:798]
{rank 0/128} MD step = 470900 step time: 00:00:00.287671 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 10:59:20,075 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 60.025 -30852 6578.8 -37431 -37431 0.00038097 0.00015239 0.00036193 7.785e+05 2024-05-10 10:59:53,358 INFO [main.py:798]
{rank 0/128} MD step = 471000 step time: 00:00:00.281508 Performance: 34.914 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-10 11:00:09,085 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 60.486 -30786 6629.4 -37416 -37416 5.7146e-05 0.00027621 0.00036193 7.7869e+05 2024-05-10 11:00:44,640 INFO [main.py:798]
{rank 0/128} MD step = 471100 step time: 00:00:00.292293 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 11:01:01,792 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 59.472 -30764 6518.2 -37282 -37282 0.00028573 0.00017144 0.00026192 7.7888e+05 2024-05-10 11:01:34,643 INFO [main.py:798]
{rank 0/128} MD step = 471200 step time: 00:00:00.328519 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 11:01:57,401 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 60.457 -30759 6626.2 -37385 -37385 0.00013334 0.00026668 0.00041431 7.7903e+05 2024-05-10 11:02:31,430 INFO [main.py:798]
{rank 0/128} MD step = 471300 step time: 00:00:00.313680 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 11:02:56,566 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 59.645 -30810 6537.1 -37347 -37347 -5.7146e-05 0.00022858 0.00030478 7.792e+05 2024-05-10 11:03:27,538 INFO [main.py:798]
{rank 0/128} MD step = 471400 step time: 00:00:00.398963 Performance: 34.912 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-10 11:04:28,164 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 59.835 -30900 6558 -37458 -37458 0.00015239 0.00010477 0.00026668 7.7936e+05 2024-05-10 11:04:54,750 INFO [main.py:798]
{rank 0/128} MD step = 471500 step time: 00:00:00.251090 Performance: 34.906 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:05:22,252 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 59.525 -30931 6524 -37455 -37455 -1.4287e-05 0.00028097 0.00040002 7.7954e+05 2024-05-10 11:05:52,239 INFO [main.py:798]
{rank 0/128} MD step = 471600 step time: 00:00:00.302770 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:06:09,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 60.014 -30817 6577.6 -37395 -37395 0.00019049 0.00022858 0.0003143 7.7973e+05 2024-05-10 11:06:44,509 INFO [main.py:798]
{rank 0/128} MD step = 471700 step time: 00:00:00.281281 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:07:01,898 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 60.172 -30768 6594.9 -37363 -37363 -7.6195e-05 -5.7146e-05 0.00038097 7.7987e+05 2024-05-10 11:07:32,396 INFO [main.py:798]
{rank 0/128} MD step = 471800 step time: 00:00:00.258579 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:07:52,181 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 60.369 -30719 6616.5 -37336 -37336 1.9049e-05 0.00013334 0.00049527 7.8007e+05 2024-05-10 11:08:26,659 INFO [main.py:798]
{rank 0/128} MD step = 471900 step time: 00:00:00.321089 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:08:40,132 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 59.353 -30957 6505.2 -37462 -37462 -5.7146e-05 0.00015239 0.00024763 7.8021e+05 2024-05-10 11:09:14,051 INFO [main.py:798]
{rank 0/128} MD step = 472000 step time: 00:00:00.383562 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:09:27,244 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 59.333 -30801 6503 -37304 -37304 3.8097e-05 0.00021906 0.0004286 7.804e+05 2024-05-10 11:09:58,784 INFO [main.py:798]
{rank 0/128} MD step = 472100 step time: 00:00:00.317918 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:10:15,547 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 60.137 -30721 6591.1 -37312 -37312 0.00015239 0.00020954 0.00038097 7.8057e+05 2024-05-10 11:10:49,042 INFO [main.py:798]
{rank 0/128} MD step = 472200 step time: 00:00:00.350079 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:11:03,984 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 58.923 -30816 6458 -37274 -37274 0.00028573 9.5243e-05 0.0004286 7.8076e+05 2024-05-10 11:11:38,179 INFO [main.py:798]
{rank 0/128} MD step = 472300 step time: 00:00:00.378667 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:11:55,897 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 60.923 -30607 6677.2 -37284 -37284 0.00017144 0.00028573 0.0003524 7.8092e+05 2024-05-10 11:12:26,833 INFO [main.py:798]
{rank 0/128} MD step = 472400 step time: 00:00:00.313380 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:12:56,611 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 60.586 -30662 6640.3 -37302 -37302 0.00010953 1.9049e-05 0.00019525 7.8107e+05 2024-05-10 11:13:28,828 INFO [main.py:798]
{rank 0/128} MD step = 472500 step time: 00:00:00.350985 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:13:46,876 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 59.606 -30888 6532.9 -37421 -37421 0.00019049 0.00017144 0.00028573 7.8123e+05 2024-05-10 11:14:19,378 INFO [main.py:798]
{rank 0/128} MD step = 472600 step time: 00:00:00.385332 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:14:34,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 60.285 -30731 6607.3 -37338 -37338 0.00030478 0.00020001 0.00040002 7.8142e+05 2024-05-10 11:15:08,461 INFO [main.py:798]
{rank 0/128} MD step = 472700 step time: 00:00:00.445674 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:15:23,223 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 60.527 -30611 6633.9 -37244 -37244 4.7622e-05 0.00021906 0.00045717 7.8161e+05 2024-05-10 11:15:58,912 INFO [main.py:798]
{rank 0/128} MD step = 472800 step time: 00:00:00.300095 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:16:13,522 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 59.387 -30733 6508.9 -37242 -37242 0.00011429 0.0003143 0.00045717 7.8176e+05 2024-05-10 11:16:46,578 INFO [main.py:798]
{rank 0/128} MD step = 472900 step time: 00:00:00.291284 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:17:04,406 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 60.486 -30734 6629.3 -37363 -37363 0.00023811 0.00036193 0.00040955 7.819e+05 2024-05-10 11:17:36,952 INFO [main.py:798]
{rank 0/128} MD step = 473000 step time: 00:00:00.376959 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:17:53,752 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 61.089 -30493 6695.4 -37188 -37188 0.00024763 0.00011429 0.00032383 7.821e+05 2024-05-10 11:18:26,415 INFO [main.py:798]
{rank 0/128} MD step = 473100 step time: 00:00:00.354954 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:18:44,799 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 60.277 -30620 6606.4 -37227 -37227 0.00019049 0.00019049 0.00043812 7.8226e+05 2024-05-10 11:19:18,969 INFO [main.py:798]
{rank 0/128} MD step = 473200 step time: 00:00:00.304234 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:19:34,636 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 60.014 -30686 6577.6 -37263 -37263 0.00015239 0.00020001 0.00028573 7.8241e+05 2024-05-10 11:20:10,270 INFO [main.py:798]
{rank 0/128} MD step = 473300 step time: 00:00:00.337564 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:20:23,583 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 60.161 -30765 6593.7 -37359 -37359 0.00020954 0.00020954 0.00030478 7.8256e+05 2024-05-10 11:20:59,296 INFO [main.py:798]
{rank 0/128} MD step = 473400 step time: 00:00:00.330448 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:21:10,040 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 59.096 -30978 6477 -37455 -37455 0.00013334 0.00022858 0.0003905 7.827e+05 2024-05-10 11:21:46,015 INFO [main.py:798]
{rank 0/128} MD step = 473500 step time: 00:00:00.313854 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:21:58,756 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 59.546 -30707 6526.3 -37233 -37233 5.7146e-05 0.00015239 0.00015239 7.8289e+05 2024-05-10 11:22:32,405 INFO [main.py:798]
{rank 0/128} MD step = 473600 step time: 00:00:00.343985 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:22:45,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 60.128 -30776 6590.1 -37366 -37366 9.5243e-05 0.00024763 0.00030478 7.8306e+05 2024-05-10 11:23:19,223 INFO [main.py:798]
{rank 0/128} MD step = 473700 step time: 00:00:00.281834 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:23:31,892 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 59.03 -30862 6469.8 -37332 -37332 0.00019049 0.00015239 0.0003905 7.8324e+05 2024-05-10 11:24:07,116 INFO [main.py:798]
{rank 0/128} MD step = 473800 step time: 00:00:00.287186 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:24:22,957 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 60.015 -30852 6577.7 -37430 -37430 0.00024763 0.00029525 0.0003905 7.8341e+05 2024-05-10 11:24:59,393 INFO [main.py:798]
{rank 0/128} MD step = 473900 step time: 00:00:00.335607 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:25:16,165 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 59.655 -30821 6538.2 -37359 -37359 0.00022382 0.00019049 0.00032383 7.8361e+05 2024-05-10 11:25:51,220 INFO [main.py:798]
{rank 0/128} MD step = 474000 step time: 00:00:00.337472 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:26:03,753 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 60.546 -30823 6635.9 -37459 -37459 0.00024763 -7.6195e-05 0.00034288 7.8376e+05 2024-05-10 11:26:40,789 INFO [main.py:798]
{rank 0/128} MD step = 474100 step time: 00:00:00.431035 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:26:51,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474100 94820 59.697 -30854 6542.8 -37396 -37396 0.00021906 0.00020477 0.00043812 7.8392e+05 2024-05-10 11:27:25,517 INFO [main.py:798]
{rank 0/128} MD step = 474200 step time: 00:00:00.325562 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:27:38,096 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 59.749 -30704 6548.5 -37252 -37252 0.00017144 0.00021906 0.00038097 7.8411e+05 2024-05-10 11:28:15,398 INFO [main.py:798]
{rank 0/128} MD step = 474300 step time: 00:00:00.365392 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:29:12,426 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 60.517 -30662 6632.7 -37295 -37295 7.6195e-05 0.00019049 0.00041907 7.843e+05 2024-05-10 11:29:41,691 INFO [main.py:798]
{rank 0/128} MD step = 474400 step time: 00:00:00.376526 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:29:52,984 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 60.31 -30664 6610.1 -37274 -37274 0.00031192 0.00025716 0.00035478 7.845e+05 2024-05-10 11:30:26,400 INFO [main.py:798]
{rank 0/128} MD step = 474500 step time: 00:00:00.319473 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:30:40,165 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 59.759 -30911 6549.7 -37460 -37460 -0.00015239 0.00015239 0.00026668 7.8464e+05 2024-05-10 11:31:13,407 INFO [main.py:798]
{rank 0/128} MD step = 474600 step time: 00:00:00.274749 Performance: 34.900 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:31:26,595 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 59.777 -30945 6551.6 -37496 -37496 0.00030478 0.00023811 0.00047622 7.8479e+05 2024-05-10 11:32:07,087 INFO [main.py:798]
{rank 0/128} MD step = 474700 step time: 00:00:00.285068 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:32:22,457 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 61.079 -30846 6694.3 -37540 -37540 0.00030478 0.00022858 0.00030478 7.8497e+05 2024-05-10 11:32:59,477 INFO [main.py:798]
{rank 0/128} MD step = 474800 step time: 00:00:00.285395 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:33:10,722 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 59.265 -30868 6495.5 -37363 -37363 5.7146e-05 0.00025716 0.00023811 7.8513e+05 2024-05-10 11:33:47,546 INFO [main.py:798]
{rank 0/128} MD step = 474900 step time: 00:00:00.320067 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:34:02,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474900 94980 59.972 -30907 6573 -37480 -37480 0.00021906 0.00030478 0.00028573 7.8527e+05 2024-05-10 11:34:39,547 INFO [main.py:798]
{rank 0/128} MD step = 475000 step time: 00:00:00.313583 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:34:51,285 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 59.624 -30784 6534.9 -37318 -37318 0.00020954 0.00013334 0.00041907 7.8545e+05 2024-05-10 11:35:27,927 INFO [main.py:798]
{rank 0/128} MD step = 475100 step time: 00:00:00.344387 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:35:38,876 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 61.461 -30581 6736.2 -37317 -37317 0.00019049 0.00028573 0.00034288 7.8568e+05 2024-05-10 11:36:18,297 INFO [main.py:798]
{rank 0/128} MD step = 475200 step time: 00:00:00.403177 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:36:31,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 60.398 -30671 6619.7 -37291 -37291 0.00020954 0.00015239 0.00026668 7.8582e+05 2024-05-10 11:37:06,497 INFO [main.py:798]
{rank 0/128} MD step = 475300 step time: 00:00:00.369522 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:37:29,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475300 95060 59.612 -30920 6533.6 -37454 -37454 0.00022858 0.00020954 0.00030478 7.8598e+05 2024-05-10 11:38:03,115 INFO [main.py:798]
{rank 0/128} MD step = 475400 step time: 00:00:00.313961 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:38:17,369 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 59.898 -30944 6564.8 -37509 -37509 -1.9049e-05 0.00019049 0.00024763 7.8615e+05 2024-05-10 11:38:54,476 INFO [main.py:798]
{rank 0/128} MD step = 475500 step time: 00:00:00.380775 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:39:07,525 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 60.246 -30946 6603 -37549 -37549 7.6195e-05 0.00022858 0.00040002 7.8632e+05 2024-05-10 11:39:42,983 INFO [main.py:798]
{rank 0/128} MD step = 475600 step time: 00:00:00.316624 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:39:55,283 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 59.791 -30720 6553.1 -37273 -37273 6.667e-05 0.00026668 0.00040002 7.8654e+05 2024-05-10 11:40:33,441 INFO [main.py:798]
{rank 0/128} MD step = 475700 step time: 00:00:00.346221 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:40:44,815 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 59.599 -30972 6532.1 -37504 -37504 3.8097e-05 0.00030478 0.00030478 7.8666e+05 2024-05-10 11:41:20,106 INFO [main.py:798]
{rank 0/128} MD step = 475800 step time: 00:00:00.331899 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-10 11:41:43,673 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 59.989 -30993 6574.9 -37568 -37568 0.00022858 0.00016429 0.00041907 7.8685e+05 2024-05-10 11:42:25,267 INFO [main.py:798]
{rank 0/128} MD step = 475900 step time: 00:00:00.454538 Performance: 34.896 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:42:39,025 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 59.565 -30843 6528.4 -37372 -37372 3.8097e-05 0.00016191 0.00040002 7.8706e+05 2024-05-10 11:43:16,511 INFO [main.py:798]
{rank 0/128} MD step = 476000 step time: 00:00:00.392529 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:43:32,103 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 60.5 -30744 6630.8 -37375 -37375 0.00015239 0.00019049 0.00036193 7.8723e+05 2024-05-10 11:44:08,391 INFO [main.py:798]
{rank 0/128} MD step = 476100 step time: 00:00:00.368806 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:44:23,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 59.172 -30943 6485.4 -37428 -37428 1.9049e-05 7.6195e-05 0.00034288 7.8735e+05 2024-05-10 11:44:55,895 INFO [main.py:798]
{rank 0/128} MD step = 476200 step time: 00:00:00.306197 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:45:11,305 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 60.6 -30763 6641.9 -37405 -37405 -9.5243e-05 0.00030478 0.00026668 7.8754e+05 2024-05-10 11:45:41,548 INFO [main.py:798]
{rank 0/128} MD step = 476300 step time: 00:00:00.292447 Performance: 34.896 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:46:04,143 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 60.029 -30892 6579.2 -37471 -37471 0.00010001 0.00028573 0.00027621 7.877e+05 2024-05-10 11:46:39,550 INFO [main.py:798]
{rank 0/128} MD step = 476400 step time: 00:00:00.311081 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:46:51,388 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 59.572 -30887 6529.2 -37416 -37416 0.00025716 3.8097e-05 0.00028573 7.8788e+05 2024-05-10 11:47:28,417 INFO [main.py:798]
{rank 0/128} MD step = 476500 step time: 00:00:00.333528 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:47:46,567 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 60.793 -30760 6662.9 -37423 -37423 4.7622e-05 0.00011429 0.00022858 7.8807e+05 2024-05-10 11:48:22,588 INFO [main.py:798]
{rank 0/128} MD step = 476600 step time: 00:00:00.332670 Performance: 34.894 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:48:35,425 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 60.152 -30891 6592.7 -37484 -37484 0.00019049 0.00024287 0.00036193 7.8819e+05 2024-05-10 11:49:13,112 INFO [main.py:798]
{rank 0/128} MD step = 476700 step time: 00:00:00.317192 Performance: 34.894 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:49:26,874 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 60.042 -30841 6580.6 -37422 -37422 0.00015239 0.00017144 0.00038097 7.884e+05 2024-05-10 11:50:03,738 INFO [main.py:798]
{rank 0/128} MD step = 476800 step time: 00:00:00.415025 Performance: 34.894 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:50:19,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476800 95360 59.455 -31085 6516.3 -37602 -37602 -1.9049e-05 0.00030478 0.00024763 7.8852e+05 2024-05-10 11:50:55,717 INFO [main.py:798]
{rank 0/128} MD step = 476900 step time: 00:00:00.350178 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:51:15,334 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 59.508 -30962 6522.1 -37484 -37484 5.7146e-05 0.00015239 0.00041907 7.8871e+05 2024-05-10 11:51:49,224 INFO [main.py:798]
{rank 0/128} MD step = 477000 step time: 00:00:00.306216 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:52:02,617 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 59.878 -30930 6562.7 -37493 -37493 0.00023811 0.0003524 0.00049527 7.8889e+05 2024-05-10 11:52:41,256 INFO [main.py:798]
{rank 0/128} MD step = 477100 step time: 00:00:00.336307 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:52:53,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477100 95420 60.506 -30760 6631.6 -37392 -37392 0.00017144 0.00026668 0.00043812 7.8908e+05 2024-05-10 11:53:29,867 INFO [main.py:798]
{rank 0/128} MD step = 477200 step time: 00:00:00.315722 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:53:43,225 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 60.285 -30783 6607.3 -37391 -37391 7.6195e-05 0.00011429 0.00030478 7.8924e+05 2024-05-10 11:54:17,266 INFO [main.py:798]
{rank 0/128} MD step = 477300 step time: 00:00:00.374628 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:54:29,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 59.635 -30761 6536.1 -37297 -37297 0.00017144 0.00032383 0.00028573 7.8939e+05 2024-05-10 11:55:05,144 INFO [main.py:798]
{rank 0/128} MD step = 477400 step time: 00:00:00.338701 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:55:20,189 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 60.438 -30686 6624.1 -37310 -37310 1.9049e-05 0.00020954 0.00019049 7.8955e+05 2024-05-10 11:55:57,667 INFO [main.py:798]
{rank 0/128} MD step = 477500 step time: 00:00:00.341454 Performance: 34.893 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:56:20,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 60.125 -30806 6589.8 -37396 -37396 0.00013334 0.00015239 0.00036193 7.8974e+05 2024-05-10 11:56:56,707 INFO [main.py:798]
{rank 0/128} MD step = 477600 step time: 00:00:00.404356 Performance: 34.891 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:57:09,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477600 95520 59.741 -30837 6547.6 -37385 -37385 0.00028573 0.00033335 0.00030478 7.8992e+05 2024-05-10 11:57:44,277 INFO [main.py:798]
{rank 0/128} MD step = 477700 step time: 00:00:00.380614 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:57:54,699 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 60.259 -30714 6604.5 -37318 -37318 0.00013334 -3.8097e-05 0.00045717 7.9008e+05 2024-05-10 11:58:33,016 INFO [main.py:798]
{rank 0/128} MD step = 477800 step time: 00:00:00.350824 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:58:45,505 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 59.081 -30950 6475.4 -37425 -37425 0.00015239 0.00040955 0.00036193 7.9026e+05 2024-05-10 11:59:19,103 INFO [main.py:798]
{rank 0/128} MD step = 477900 step time: 00:00:00.381611 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 11:59:32,190 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 60.086 -30892 6585.5 -37478 -37478 -1.9049e-05 0.00020954 0.00033811 7.9039e+05 2024-05-10 12:00:09,052 INFO [main.py:798]
{rank 0/128} MD step = 478000 step time: 00:00:00.349390 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:00:20,941 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 59.853 -30838 6560 -37398 -37398 0.00013334 0.00015239 0.00020954 7.906e+05 2024-05-10 12:00:56,092 INFO [main.py:798]
{rank 0/128} MD step = 478100 step time: 00:00:00.362575 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:01:19,493 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 59.883 -30702 6563.3 -37265 -37265 0.00028573 0.00010477 0.00038097 7.9078e+05 2024-05-10 12:01:52,019 INFO [main.py:798]
{rank 0/128} MD step = 478200 step time: 00:00:00.352227 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:02:06,809 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 60.17 -30666 6594.7 -37260 -37260 0.00019049 0.00030478 0.00032383 7.9093e+05 2024-05-10 12:02:43,128 INFO [main.py:798]
{rank 0/128} MD step = 478300 step time: 00:00:00.394743 Performance: 34.891 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:03:12,073 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 59.787 -30745 6552.8 -37298 -37298 0.00011429 0.00017144 0.00034288 7.911e+05 2024-05-10 12:03:47,652 INFO [main.py:798]
{rank 0/128} MD step = 478400 step time: 00:00:00.414590 Performance: 34.889 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:04:07,425 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 59.58 -30677 6530.1 -37207 -37207 0.00017144 0.0002143 0.0003143 7.9126e+05 2024-05-10 12:04:43,511 INFO [main.py:798]
{rank 0/128} MD step = 478500 step time: 00:00:00.406923 Performance: 34.888 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:05:02,915 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 59.585 -30788 6530.6 -37319 -37319 0.00024763 0.00022858 0.00026668 7.9142e+05 2024-05-10 12:05:37,939 INFO [main.py:798]
{rank 0/128} MD step = 478600 step time: 00:00:00.327183 Performance: 34.887 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:05:49,016 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 59.522 -30712 6523.7 -37236 -37236 0.00013334 0 0.00023811 7.9163e+05 2024-05-10 12:06:26,117 INFO [main.py:798]
{rank 0/128} MD step = 478700 step time: 00:00:00.293253 Performance: 34.888 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:06:54,320 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 60.148 -30688 6592.3 -37280 -37280 0.00020954 7.6195e-05 0.00024763 7.9179e+05 2024-05-10 12:07:32,267 INFO [main.py:798]
{rank 0/128} MD step = 478800 step time: 00:00:00.330318 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:07:46,645 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 60.148 -30752 6592.3 -37344 -37344 0.00020954 3.8097e-05 0.00041907 7.9196e+05 2024-05-10 12:08:20,799 INFO [main.py:798]
{rank 0/128} MD step = 478900 step time: 00:00:00.383693 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:08:38,892 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 59.762 -30774 6550 -37324 -37324 6.667e-05 0.00022858 0.00034288 7.9216e+05 2024-05-10 12:09:15,064 INFO [main.py:798]
{rank 0/128} MD step = 479000 step time: 00:00:00.349208 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:09:27,429 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 60.329 -30681 6612.1 -37293 -37293 0.00013334 0.00026668 0.00024287 7.9233e+05 2024-05-10 12:10:05,608 INFO [main.py:798]
{rank 0/128} MD step = 479100 step time: 00:00:00.324040 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:10:20,381 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 59.875 -30696 6562.4 -37258 -37258 0.00015239 0.00015239 0.00028097 7.9252e+05 2024-05-10 12:10:59,556 INFO [main.py:798]
{rank 0/128} MD step = 479200 step time: 00:00:00.330395 Performance: 34.884 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:11:16,036 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 60.093 -30631 6586.3 -37217 -37217 8.5719e-05 0.00011429 0.0003905 7.9268e+05 2024-05-10 12:11:54,681 INFO [main.py:798]
{rank 0/128} MD step = 479300 step time: 00:00:00.273200 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:12:06,139 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 59.821 -30762 6556.4 -37318 -37318 -3.8097e-05 0.0001762 0.00024763 7.9283e+05 2024-05-10 12:12:45,590 INFO [main.py:798]
{rank 0/128} MD step = 479400 step time: 00:00:00.380202 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:12:59,315 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 60.786 -30745 6662.3 -37407 -37407 9.5243e-05 0.00018096 0.00030478 7.93e+05 2024-05-10 12:13:33,981 INFO [main.py:798]
{rank 0/128} MD step = 479500 step time: 00:00:00.393579 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:13:45,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 60.755 -30600 6658.9 -37258 -37258 0.00015239 0.00023811 0.00030478 7.932e+05 2024-05-10 12:14:19,165 INFO [main.py:798]
{rank 0/128} MD step = 479600 step time: 00:00:00.380883 Performance: 34.884 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:14:35,987 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 60.689 -30635 6651.6 -37287 -37287 3.8097e-05 0.00020001 0.00030478 7.9337e+05 2024-05-10 12:15:12,934 INFO [main.py:798]
{rank 0/128} MD step = 479700 step time: 00:00:00.402975 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:15:36,763 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 60.333 -30569 6612.5 -37182 -37182 0.00016191 7.6195e-05 0.0003524 7.9354e+05 2024-05-10 12:16:09,531 INFO [main.py:798]
{rank 0/128} MD step = 479800 step time: 00:00:00.378344 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:16:22,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479800 95960 60.107 -30638 6587.8 -37226 -37226 3.8097e-05 0.00010477 0.00038097 7.937e+05 2024-05-10 12:16:57,211 INFO [main.py:798]
{rank 0/128} MD step = 479900 step time: 00:00:00.355669 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:17:10,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479900 95980 59.559 -30811 6527.7 -37339 -37339 0.00018096 9.5243e-06 0.00028573 7.9388e+05 2024-05-10 12:17:45,444 INFO [main.py:798]
{rank 0/128} MD step = 480000 step time: 00:00:00.443027 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:18:02,842 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 60.575 -30613 6639.1 -37252 -37252 0.00019049 -9.5243e-05 0.00040955 7.9402e+05 2024-05-10 12:18:37,786 INFO [main.py:798]
{rank 0/128} MD step = 480100 step time: 00:00:00.418718 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:18:50,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 59.287 -30875 6497.9 -37373 -37373 0.00011429 0.0003143 0.00026668 7.942e+05 2024-05-10 12:19:23,835 INFO [main.py:798]
{rank 0/128} MD step = 480200 step time: 00:00:00.369767 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:19:38,812 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 60.455 -30715 6625.9 -37341 -37341 0.00020001 4.7622e-05 0.00040002 7.9436e+05 2024-05-10 12:20:12,769 INFO [main.py:798]
{rank 0/128} MD step = 480300 step time: 00:00:00.330611 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:20:27,480 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 59.261 -30985 6495.1 -37480 -37480 6.1908e-05 0 0.00036669 7.9452e+05 2024-05-10 12:21:06,867 INFO [main.py:798]
{rank 0/128} MD step = 480400 step time: 00:00:00.345038 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:21:20,860 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 59.039 -30866 6470.8 -37337 -37337 0.00014287 0.00023811 0.00029049 7.9474e+05 2024-05-10 12:21:56,351 INFO [main.py:798]
{rank 0/128} MD step = 480500 step time: 00:00:00.317814 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:22:11,240 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 60.408 -30863 6620.8 -37484 -37484 0.00014763 0.00028573 0.00046669 7.9491e+05 2024-05-10 12:22:45,947 INFO [main.py:798]
{rank 0/128} MD step = 480600 step time: 00:00:00.320266 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:22:59,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 60.66 -30769 6648.4 -37418 -37418 2.8573e-05 0.00011429 0.00041907 7.9509e+05 2024-05-10 12:23:35,081 INFO [main.py:798]
{rank 0/128} MD step = 480700 step time: 00:00:00.310397 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:23:46,924 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 60.587 -30652 6640.4 -37292 -37292 0.00022858 0.00019049 0.00028335 7.953e+05 2024-05-10 12:24:24,356 INFO [main.py:798]
{rank 0/128} MD step = 480800 step time: 00:00:00.276133 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:24:40,449 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 59.568 -30773 6528.7 -37301 -37301 0.00021906 0.00026668 0.00048812 7.9547e+05 2024-05-10 12:25:18,618 INFO [main.py:798]
{rank 0/128} MD step = 480900 step time: 00:00:00.398198 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:25:34,116 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 60.232 -30713 6601.5 -37315 -37315 0.00022858 0.00024287 0.00048574 7.956e+05 2024-05-10 12:26:10,361 INFO [main.py:798]
{rank 0/128} MD step = 481000 step time: 00:00:00.410560 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:26:24,315 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 60.015 -30792 6577.7 -37370 -37370 7.6195e-05 0.00030478 0.00030478 7.9574e+05 2024-05-10 12:27:01,761 INFO [main.py:798]
{rank 0/128} MD step = 481100 step time: 00:00:00.513204 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:27:22,999 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 60.584 -30813 6640.1 -37454 -37454 -9.5243e-06 0.00021906 0.00046669 7.9588e+05 2024-05-10 12:27:56,930 INFO [main.py:798]
{rank 0/128} MD step = 481200 step time: 00:00:00.333815 Performance: 34.880 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:28:14,740 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 60.084 -30910 6585.3 -37495 -37495 5.7146e-05 4.7622e-05 0.00036669 7.9605e+05 2024-05-10 12:28:48,908 INFO [main.py:798]
{rank 0/128} MD step = 481300 step time: 00:00:00.373008 Performance: 34.880 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:28:58,944 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 60.097 -30872 6586.7 -37459 -37459 0.00015239 0.00018572 0.00027621 7.9625e+05 2024-05-10 12:29:29,574 INFO [main.py:798]
{rank 0/128} MD step = 481400 step time: 00:00:00.375654 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:29:46,113 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 60.01 -30854 6577.2 -37431 -37431 0.00013334 0.00026668 0.00044288 7.9643e+05 2024-05-10 12:30:24,538 INFO [main.py:798]
{rank 0/128} MD step = 481500 step time: 00:00:00.345553 Performance: 34.880 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:30:37,661 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 60.505 -30757 6631.4 -37388 -37388 -0.00013334 9.0481e-05 0.00040002 7.9661e+05 2024-05-10 12:31:09,303 INFO [main.py:798]
{rank 0/128} MD step = 481600 step time: 00:00:00.336343 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:31:20,173 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 59.714 -30857 6544.7 -37401 -37401 4.7622e-05 0.00019049 0.00032383 7.968e+05 2024-05-10 12:31:55,107 INFO [main.py:798]
{rank 0/128} MD step = 481700 step time: 00:00:00.294457 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:32:10,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 59.943 -30894 6569.8 -37463 -37463 3.8097e-05 0.00018572 0.00026668 7.9697e+05 2024-05-10 12:32:47,088 INFO [main.py:798]
{rank 0/128} MD step = 481800 step time: 00:00:00.330637 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:32:57,967 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 60.375 -30876 6617.2 -37494 -37494 0.0002262 0.00022858 0.00041907 7.9715e+05 2024-05-10 12:33:34,939 INFO [main.py:798]
{rank 0/128} MD step = 481900 step time: 00:00:00.315050 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:33:48,643 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 59.687 -30990 6541.8 -37532 -37532 0.00026668 7.1433e-05 0.00045717 7.9733e+05 2024-05-10 12:34:23,365 INFO [main.py:798]
{rank 0/128} MD step = 482000 step time: 00:00:00.353513 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:34:35,126 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 60.444 -30698 6624.8 -37323 -37323 6.667e-05 9.5243e-05 0.00032383 7.9753e+05 2024-05-10 12:35:11,200 INFO [main.py:798]
{rank 0/128} MD step = 482100 step time: 00:00:00.392743 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:35:22,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 59.257 -30963 6494.7 -37458 -37458 0.00015239 0.00028573 0.00049527 7.9767e+05 2024-05-10 12:35:55,959 INFO [main.py:798]
{rank 0/128} MD step = 482200 step time: 00:00:00.391691 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:36:08,706 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 60.597 -30789 6641.5 -37430 -37430 2.3811e-05 0.00016191 0.00050479 7.9785e+05 2024-05-10 12:36:44,523 INFO [main.py:798]
{rank 0/128} MD step = 482300 step time: 00:00:00.420412 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:36:54,672 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 60.626 -30591 6644.7 -37236 -37236 0.00030478 0.00023811 0.00030478 7.9803e+05 2024-05-10 12:37:31,486 INFO [main.py:798]
{rank 0/128} MD step = 482400 step time: 00:00:00.422839 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:37:45,221 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 60.353 -30646 6614.7 -37261 -37261 1.9049e-05 6.667e-05 0.00038097 7.9822e+05 2024-05-10 12:38:19,457 INFO [main.py:798]
{rank 0/128} MD step = 482500 step time: 00:00:00.267778 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:38:32,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 60.267 -30685 6605.3 -37290 -37290 -3.8097e-05 7.6195e-05 0.00021906 7.9838e+05 2024-05-10 12:39:08,590 INFO [main.py:798]
{rank 0/128} MD step = 482600 step time: 00:00:00.263753 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:39:24,599 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 59.995 -30677 6575.5 -37253 -37253 0.00011429 0.00022858 0.00038097 7.9855e+05 2024-05-10 12:40:01,529 INFO [main.py:798]
{rank 0/128} MD step = 482700 step time: 00:00:00.259926 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:40:13,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482700 96540 60.356 -30846 6615.1 -37461 -37461 4.286e-05 0.00027621 0.00038097 7.987e+05 2024-05-10 12:40:52,134 INFO [main.py:798]
{rank 0/128} MD step = 482800 step time: 00:00:00.285657 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:41:04,558 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 60.325 -30766 6611.7 -37377 -37377 0.00026668 0 0.00022858 7.9888e+05 2024-05-10 12:41:42,114 INFO [main.py:798]
{rank 0/128} MD step = 482900 step time: 00:00:00.286076 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:41:59,436 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 59.974 -30824 6573.2 -37397 -37397 0.00012382 0.00011429 0.0004286 7.9902e+05 2024-05-10 12:42:38,794 INFO [main.py:798]
{rank 0/128} MD step = 483000 step time: 00:00:00.391156 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:42:55,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 60.608 -30788 6642.8 -37431 -37431 0.00016191 0.00023811 0.00030478 7.9917e+05 2024-05-10 12:43:30,891 INFO [main.py:798]
{rank 0/128} MD step = 483100 step time: 00:00:00.376223 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:43:43,018 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 60.623 -30657 6644.4 -37302 -37302 0.00026668 0.00010477 0.00045717 7.9937e+05 2024-05-10 12:44:17,820 INFO [main.py:798]
{rank 0/128} MD step = 483200 step time: 00:00:00.367593 Performance: 34.881 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:44:29,498 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 59.11 -30834 6478.6 -37313 -37313 0 0.00019049 0.00047622 7.9954e+05 2024-05-10 12:45:05,784 INFO [main.py:798]
{rank 0/128} MD step = 483300 step time: 00:00:00.456267 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:45:19,493 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 60.047 -30812 6581.2 -37393 -37393 0.00021906 0.00020954 0.00045717 7.9969e+05 2024-05-10 12:45:54,860 INFO [main.py:798]
{rank 0/128} MD step = 483400 step time: 00:00:00.384979 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:46:07,572 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 60.378 -30820 6617.6 -37438 -37438 0.00022858 1.9049e-05 0.00038097 7.9987e+05 2024-05-10 12:46:42,718 INFO [main.py:798]
{rank 0/128} MD step = 483500 step time: 00:00:00.431559 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-10 12:47:23,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 60.294 -30844 6608.3 -37452 -37452 0.00011429 0.00016191 0.00023811 8.0003e+05 2024-05-10 12:48:03,129 INFO [main.py:798]
{rank 0/128} MD step = 483600 step time: 00:00:00.336948 Performance: 34.877 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:48:10,430 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 59.479 -31004 6519 -37523 -37523 0.00026668 0.00022858 0.00025716 8.0021e+05 2024-05-10 12:48:53,401 INFO [main.py:798]
{rank 0/128} MD step = 483700 step time: 00:00:00.330015 Performance: 34.877 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:49:06,997 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 59.901 -30808 6565.2 -37373 -37373 0.00022858 0.00034764 0.00036193 8.004e+05 2024-05-10 12:49:43,681 INFO [main.py:798]
{rank 0/128} MD step = 483800 step time: 00:00:00.337496 Performance: 34.877 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:49:55,226 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 59.26 -30951 6495 -37446 -37446 0.00028573 0.00028573 0.00033335 8.0057e+05 2024-05-10 12:50:30,080 INFO [main.py:798]
{rank 0/128} MD step = 483900 step time: 00:00:00.340041 Performance: 34.878 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:50:45,991 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 60.698 -30841 6652.6 -37494 -37494 0.00020954 0.00027621 0.00040955 8.0075e+05 2024-05-10 12:51:19,469 INFO [main.py:798]
{rank 0/128} MD step = 484000 step time: 00:00:00.363990 Performance: 34.878 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:51:45,674 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 59.667 -30993 6539.6 -37532 -37532 0.00014763 0.00019049 0.00024763 8.0092e+05 2024-05-10 12:52:21,398 INFO [main.py:798]
{rank 0/128} MD step = 484100 step time: 00:00:00.373438 Performance: 34.876 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:52:53,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 59.922 -30997 6567.5 -37565 -37565 -0.00013334 0.00030478 0.00027621 8.011e+05 2024-05-10 12:53:31,331 INFO [main.py:798]
{rank 0/128} MD step = 484200 step time: 00:00:00.278975 Performance: 34.873 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:53:49,650 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 60.896 -30800 6674.2 -37474 -37474 7.6195e-05 0.00014763 0.00037145 8.0127e+05 2024-05-10 12:54:26,398 INFO [main.py:798]
{rank 0/128} MD step = 484300 step time: 00:00:00.352861 Performance: 34.872 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:54:38,514 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 59.076 -30984 6474.8 -37459 -37459 0.00019049 7.6195e-05 0.00046669 8.0144e+05 2024-05-10 12:55:16,124 INFO [main.py:798]
{rank 0/128} MD step = 484400 step time: 00:00:00.276003 Performance: 34.872 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:55:31,174 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 59.574 -30909 6529.4 -37439 -37439 0.00019049 0.00013334 0.00041907 8.016e+05 2024-05-10 12:56:07,426 INFO [main.py:798]
{rank 0/128} MD step = 484500 step time: 00:00:00.279180 Performance: 34.872 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:56:18,267 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 59.83 -30923 6557.4 -37480 -37480 0.00022858 0.00025716 0.00049527 8.0177e+05 2024-05-10 12:56:55,997 INFO [main.py:798]
{rank 0/128} MD step = 484600 step time: 00:00:00.290541 Performance: 34.872 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:57:08,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484600 96920 59.774 -30784 6551.3 -37335 -37335 -4.7622e-05 0.00020954 0.00025716 8.0195e+05 2024-05-10 12:57:47,272 INFO [main.py:798]
{rank 0/128} MD step = 484700 step time: 00:00:00.320243 Performance: 34.872 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:58:01,539 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 60.055 -30899 6582.1 -37481 -37481 0.00022858 9.5243e-05 0.00047622 8.0211e+05 2024-05-10 12:58:38,795 INFO [main.py:798]
{rank 0/128} MD step = 484800 step time: 00:00:00.305897 Performance: 34.871 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:58:56,558 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 60.351 -30806 6614.5 -37421 -37421 0.00011429 0.00021906 0.00056194 8.0234e+05 2024-05-10 12:59:34,515 INFO [main.py:798]
{rank 0/128} MD step = 484900 step time: 00:00:00.323815 Performance: 34.871 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 12:59:57,948 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 60.351 -30810 6614.5 -37424 -37424 0.00021906 0.00015239 0.0003524 8.0248e+05 2024-05-10 13:00:36,895 INFO [main.py:798]
{rank 0/128} MD step = 485000 step time: 00:00:00.394118 Performance: 34.869 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:00:48,235 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 60.427 -30731 6622.8 -37353 -37353 0.00011429 0.00011429 0.0003143 8.0267e+05 2024-05-10 13:01:20,001 INFO [main.py:798]
{rank 0/128} MD step = 485100 step time: 00:00:00.260515 Performance: 34.870 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:01:37,029 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 59.085 -30999 6475.8 -37475 -37475 -3.8097e-05 9.5243e-05 0.00030478 8.0281e+05 2024-05-10 13:02:12,371 INFO [main.py:798]
{rank 0/128} MD step = 485200 step time: 00:00:00.308116 Performance: 34.869 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:02:25,156 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 60.473 -30844 6627.9 -37471 -37471 3.8097e-05 0.00025716 0.00034288 8.0298e+05 2024-05-10 13:03:01,375 INFO [main.py:798]
{rank 0/128} MD step = 485300 step time: 00:00:00.298289 Performance: 34.869 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:03:13,756 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 60.099 -30882 6586.9 -37469 -37469 -1.9049e-05 7.6195e-05 0.00026668 8.0315e+05 2024-05-10 13:03:53,001 INFO [main.py:798]
{rank 0/128} MD step = 485400 step time: 00:00:00.363974 Performance: 34.869 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:04:05,273 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 59.796 -31003 6553.8 -37557 -37557 0.00015239 0.00033335 0.00046669 8.033e+05 2024-05-10 13:04:42,209 INFO [main.py:798]
{rank 0/128} MD step = 485500 step time: 00:00:00.359381 Performance: 34.869 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:05:04,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 58.766 -30989 6440.8 -37430 -37430 7.6195e-05 -1.9049e-05 0.00044764 8.0347e+05 2024-05-10 13:05:37,809 INFO [main.py:798]
{rank 0/128} MD step = 485600 step time: 00:00:00.338055 Performance: 34.868 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:05:58,459 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 60.861 -30775 6670.4 -37445 -37445 3.8097e-05 0.00033335 0.00041907 8.0364e+05 2024-05-10 13:06:36,181 INFO [main.py:798]
{rank 0/128} MD step = 485700 step time: 00:00:00.324703 Performance: 34.867 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:06:55,271 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 61.189 -30778 6706.3 -37484 -37484 0.00019049 0.00010001 0.00030478 8.0379e+05 2024-05-10 13:07:31,216 INFO [main.py:798]
{rank 0/128} MD step = 485800 step time: 00:00:00.310457 Performance: 34.866 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:07:54,869 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 60.106 -30828 6587.7 -37416 -37416 9.5243e-05 0.00030478 0.00020954 8.0396e+05 2024-05-10 13:08:28,993 INFO [main.py:798]
{rank 0/128} MD step = 485900 step time: 00:00:00.315945 Performance: 34.865 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:09:00,343 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 59.726 -30958 6546.1 -37504 -37504 0.00018096 0.00019525 0.00045717 8.041e+05 2024-05-10 13:09:33,306 INFO [main.py:798]
{rank 0/128} MD step = 486000 step time: 00:00:00.399439 Performance: 34.863 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:09:46,271 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 60.565 -30883 6638 -37521 -37521 5.2384e-05 0.00028573 0.00043812 8.0427e+05 2024-05-10 13:10:19,328 INFO [main.py:798]
{rank 0/128} MD step = 486100 step time: 00:00:00.371449 Performance: 34.863 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:10:30,735 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 60.403 -30928 6620.2 -37549 -37549 0.00021906 0.00023811 0.00022858 8.044e+05 2024-05-10 13:11:04,186 INFO [main.py:798]
{rank 0/128} MD step = 486200 step time: 00:00:00.350041 Performance: 34.864 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-10 13:11:36,112 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 59.732 -30785 6546.7 -37332 -37332 0.00026668 0.00011429 0.00022858 8.0459e+05 2024-05-10 13:12:10,852 INFO [main.py:798]
{rank 0/128} MD step = 486300 step time: 00:00:00.431964 Performance: 34.862 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-10 13:12:29,861 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 59.23 -31097 6491.7 -37588 -37588 9.5243e-05 0.00026668 0.00019049 8.0474e+05 2024-05-10 13:12:58,234 INFO [main.py:798]
{rank 0/128} MD step = 486400 step time: 00:00:00.312091 Performance: 34.862 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-10 13:13:26,400 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 60.138 -30953 6591.2 -37544 -37544 0.00011429 0.00022858 0.00026668 8.049e+05 2024-05-10 13:14:00,595 INFO [main.py:798]
{rank 0/128} MD step = 486500 step time: 00:00:00.377408 Performance: 34.860 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-10 13:14:15,944 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 59.582 -30852 6530.2 -37382 -37382 0.00026192 0.00016191 0.00022858 8.051e+05 2024-05-10 13:14:51,893 INFO [main.py:798]
{rank 0/128} MD step = 486600 step time: 00:00:00.385523 Performance: 34.860 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-10 13:15:13,133 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 60.59 -30885 6640.7 -37526 -37526 0.00025716 0.00011429 0.00036193 8.0525e+05 2024-05-10 13:15:49,248 INFO [main.py:798]
{rank 0/128} MD step = 486700 step time: 00:00:00.411451 Performance: 34.859 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-10 13:16:22,644 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 58.827 -30958 6447.5 -37406 -37406 0.00019049 0.00024287 0.00038097 8.0542e+05 2024-05-10 13:16:55,309 INFO [main.py:798]
{rank 0/128} MD step = 486800 step time: 00:00:00.347925 Performance: 34.856 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:17:34,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486800 97360 59.61 -30747 6533.3 -37280 -37280 -1.9049e-05 2.8573e-05 0.00022858 8.0561e+05 2024-05-10 13:18:08,380 INFO [main.py:798]
{rank 0/128} MD step = 486900 step time: 00:00:00.375938 Performance: 34.853 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:18:32,390 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 60.687 -30796 6651.4 -37447 -37447 -1.9049e-05 0.00015239 0.00040955 8.0573e+05 2024-05-10 13:19:07,339 INFO [main.py:798]
{rank 0/128} MD step = 487000 step time: 00:00:00.386079 Performance: 34.852 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:19:23,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 60.149 -30878 6592.4 -37471 -37471 -9.5243e-05 0.00022858 0.00037145 8.0591e+05 2024-05-10 13:19:57,329 INFO [main.py:798]
{rank 0/128} MD step = 487100 step time: 00:00:00.349727 Performance: 34.851 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:20:14,769 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 59.943 -30923 6569.8 -37493 -37493 0.00024763 0.00030478 0.00032383 8.0605e+05 2024-05-10 13:20:49,112 INFO [main.py:798]
{rank 0/128} MD step = 487200 step time: 00:00:00.338961 Performance: 34.851 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:21:02,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 60.524 -30799 6633.5 -37433 -37433 9.5243e-05 0.00022858 0.0003143 8.0627e+05 2024-05-10 13:21:36,651 INFO [main.py:798]
{rank 0/128} MD step = 487300 step time: 00:00:00.286716 Performance: 34.851 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:21:47,671 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 58.464 -31115 6407.7 -37522 -37522 0.00021906 0.00024763 0.00019049 8.0641e+05 2024-05-10 13:22:26,611 INFO [main.py:798]
{rank 0/128} MD step = 487400 step time: 00:00:00.340236 Performance: 34.851 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:22:39,901 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 59.593 -30885 6531.4 -37417 -37417 3.8097e-05 0.00016429 0.00025716 8.0657e+05 2024-05-10 13:23:15,316 INFO [main.py:798]
{rank 0/128} MD step = 487500 step time: 00:00:00.324293 Performance: 34.851 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:23:28,072 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 60.732 -30664 6656.3 -37320 -37320 0 9.5243e-05 0.0003524 8.0675e+05 2024-05-10 13:24:02,767 INFO [main.py:798]
{rank 0/128} MD step = 487600 step time: 00:00:00.333567 Performance: 34.852 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:24:16,883 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 60.859 -30759 6670.3 -37429 -37429 0.00026668 0.00018096 0.00045717 8.069e+05 2024-05-10 13:24:55,903 INFO [main.py:798]
{rank 0/128} MD step = 487700 step time: 00:00:00.407904 Performance: 34.851 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:25:17,712 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 60.669 -30850 6649.4 -37500 -37500 0.00024763 0.00016191 0.00019049 8.0706e+05 2024-05-10 13:25:51,151 INFO [main.py:798]
{rank 0/128} MD step = 487800 step time: 00:00:00.363158 Performance: 34.850 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:26:12,813 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 59.222 -30909 6490.8 -37400 -37400 0.00021906 5.7146e-05 0.00037145 8.0727e+05 2024-05-10 13:26:48,224 INFO [main.py:798]
{rank 0/128} MD step = 487900 step time: 00:00:00.354077 Performance: 34.849 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:27:03,128 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 60.132 -30863 6590.6 -37453 -37453 3.8097e-05 0.00022858 0.00034288 8.0744e+05 2024-05-10 13:27:41,613 INFO [main.py:798]
{rank 0/128} MD step = 488000 step time: 00:00:00.434401 Performance: 34.849 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:27:54,822 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 59.429 -30728 6513.5 -37241 -37241 0.00012858 0.00010001 0.00028573 8.0765e+05 2024-05-10 13:28:29,730 INFO [main.py:798]
{rank 0/128} MD step = 488100 step time: 00:00:00.374620 Performance: 34.849 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:29:04,327 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 60.075 -30895 6584.3 -37480 -37480 -3.8097e-05 0.00017144 0.00033335 8.0778e+05 2024-05-10 13:29:40,941 INFO [main.py:798]
{rank 0/128} MD step = 488200 step time: 00:00:00.311344 Performance: 34.846 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-10 13:30:05,111 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 59.071 -31011 6474.2 -37485 -37485 7.6195e-05 0.00013334 0.00025716 8.0799e+05 2024-05-10 13:30:42,287 INFO [main.py:798]
{rank 0/128} MD step = 488300 step time: 00:00:00.303645 Performance: 34.844 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:30:59,184 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 59.309 -30843 6500.3 -37344 -37344 0.00026668 5.7146e-05 0.00036193 8.0814e+05 2024-05-10 13:31:34,754 INFO [main.py:798]
{rank 0/128} MD step = 488400 step time: 00:00:00.318841 Performance: 34.844 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:32:16,350 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 60.179 -30774 6595.7 -37369 -37369 0.00022858 0.00016191 0.00036193 8.0833e+05 2024-05-10 13:32:52,776 INFO [main.py:798]
{rank 0/128} MD step = 488500 step time: 00:00:00.377439 Performance: 34.840 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:33:05,617 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 60.106 -30820 6587.7 -37408 -37408 0.00019049 0.00022858 0.00030478 8.0848e+05 2024-05-10 13:33:43,347 INFO [main.py:798]
{rank 0/128} MD step = 488600 step time: 00:00:00.386793 Performance: 34.840 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:33:51,940 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 60.404 -30797 6620.3 -37418 -37418 0.00019049 9.5243e-05 0.00049527 8.0868e+05 2024-05-10 13:34:34,889 INFO [main.py:798]
{rank 0/128} MD step = 488700 step time: 00:00:00.358459 Performance: 34.839 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:34:57,734 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 60.615 -30799 6643.4 -37442 -37442 -3.8097e-05 0.00026668 0.00037145 8.0883e+05 2024-05-10 13:35:34,736 INFO [main.py:798]
{rank 0/128} MD step = 488800 step time: 00:00:00.354593 Performance: 34.838 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:35:54,642 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 60.973 -30666 6682.7 -37349 -37349 7.6195e-05 0.00028573 0.00045717 8.0902e+05 2024-05-10 13:36:28,513 INFO [main.py:798]
{rank 0/128} MD step = 488900 step time: 00:00:00.309625 Performance: 34.837 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:36:45,975 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 60.215 -30767 6599.7 -37366 -37366 0.00011429 0.00022858 0.00033335 8.0921e+05 2024-05-10 13:37:23,974 INFO [main.py:798]
{rank 0/128} MD step = 489000 step time: 00:00:00.347665 Performance: 34.836 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:37:45,829 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 60.013 -30589 6577.6 -37167 -37167 0.00021906 0.00019049 0.00027621 8.0946e+05 2024-05-10 13:38:19,715 INFO [main.py:798]
{rank 0/128} MD step = 489100 step time: 00:00:00.322683 Performance: 34.836 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:38:40,136 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 60.048 -30732 6581.3 -37313 -37313 0.00020001 0.00011429 0.00040955 8.0956e+05 2024-05-10 13:39:17,525 INFO [main.py:798]
{rank 0/128} MD step = 489200 step time: 00:00:00.337095 Performance: 34.834 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:39:35,502 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 60.073 -30751 6584.1 -37335 -37335 0.00015239 0.00011429 0.00041907 8.0975e+05 2024-05-10 13:40:13,301 INFO [main.py:798]
{rank 0/128} MD step = 489300 step time: 00:00:00.411194 Performance: 34.833 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:40:53,129 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 59.952 -30689 6570.9 -37260 -37260 0.00011429 0.00012382 0.00015239 8.0994e+05 2024-05-10 13:41:30,281 INFO [main.py:798]
{rank 0/128} MD step = 489400 step time: 00:00:00.302994 Performance: 34.830 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:41:41,766 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 60.392 -30711 6619.1 -37330 -37330 0.00017144 0.00030478 0.00019049 8.1011e+05 2024-05-10 13:42:19,647 INFO [main.py:798]
{rank 0/128} MD step = 489500 step time: 00:00:00.373073 Performance: 34.830 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:42:34,626 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 60.411 -30715 6621.1 -37337 -37337 5.7146e-05 0.00028573 0.00040955 8.1029e+05 2024-05-10 13:43:08,172 INFO [main.py:798]
{rank 0/128} MD step = 489600 step time: 00:00:00.361402 Performance: 34.830 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-10 13:43:35,878 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 60.052 -30776 6581.8 -37358 -37358 0.00011429 0.0001381 0.00032383 8.1046e+05 2024-05-10 13:44:12,832 INFO [main.py:798]
{rank 0/128} MD step = 489700 step time: 00:00:00.369190 Performance: 34.828 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:44:29,106 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 60.327 -30672 6611.9 -37284 -37284 0.00026668 3.8097e-05 0.00051431 8.1063e+05 2024-05-10 13:45:05,916 INFO [main.py:798]
{rank 0/128} MD step = 489800 step time: 00:00:00.404457 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:45:19,868 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 59.336 -30828 6503.3 -37331 -37331 0.00022858 0.00015239 0.00029525 8.1079e+05 2024-05-10 13:45:59,338 INFO [main.py:798]
{rank 0/128} MD step = 489900 step time: 00:00:00.402743 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:46:16,679 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 59.293 -30703 6498.6 -37201 -37201 0.00014287 0.00023811 0.00023811 8.1098e+05 2024-05-10 13:46:53,409 INFO [main.py:798]
{rank 0/128} MD step = 490000 step time: 00:00:00.397302 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:47:11,256 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 60.157 -30773 6593.3 -37366 -37366 0.00011429 5.7146e-05 0.0004286 8.1114e+05 2024-05-10 13:47:48,349 INFO [main.py:798]
{rank 0/128} MD step = 490100 step time: 00:00:00.400837 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:48:01,127 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 59.802 -30694 6554.4 -37249 -37249 5.7146e-05 0.00021906 0.00041907 8.1133e+05 2024-05-10 13:48:40,606 INFO [main.py:798]
{rank 0/128} MD step = 490200 step time: 00:00:00.430229 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:48:52,603 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 59.576 -30826 6529.7 -37356 -37356 1.4287e-05 0.00015239 0.00032383 8.1144e+05 2024-05-10 13:49:24,357 INFO [main.py:798]
{rank 0/128} MD step = 490300 step time: 00:00:00.362789 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:49:49,119 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 59.733 -30794 6546.8 -37341 -37341 0 4.7622e-05 0.00045717 8.1162e+05 2024-05-10 13:50:27,735 INFO [main.py:798]
{rank 0/128} MD step = 490400 step time: 00:00:00.387783 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:50:43,936 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 60.856 -30700 6669.8 -37369 -37369 0.00026668 0.00017144 0.0004286 8.1179e+05 2024-05-10 13:51:19,337 INFO [main.py:798]
{rank 0/128} MD step = 490500 step time: 00:00:00.402938 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:51:39,700 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 59.734 -31062 6546.9 -37609 -37609 -7.6195e-05 0.00020954 0.00041907 8.1197e+05 2024-05-10 13:52:17,225 INFO [main.py:798]
{rank 0/128} MD step = 490600 step time: 00:00:00.322348 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:52:28,234 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 59.623 -30999 6534.7 -37534 -37534 5.7146e-05 0.00012858 0.00019049 8.1214e+05 2024-05-10 13:53:01,552 INFO [main.py:798]
{rank 0/128} MD step = 490700 step time: 00:00:00.359348 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:53:14,647 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 59.534 -30797 6525.1 -37322 -37322 0.00022858 7.6195e-05 0.00038097 8.1233e+05 2024-05-10 13:53:47,110 INFO [main.py:798]
{rank 0/128} MD step = 490800 step time: 00:00:00.409438 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:54:06,221 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 59.467 -30851 6517.6 -37369 -37369 3.8097e-05 0.00013334 0.00040955 8.1248e+05 2024-05-10 13:54:38,795 INFO [main.py:798]
{rank 0/128} MD step = 490900 step time: 00:00:00.429222 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:54:50,573 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 59.931 -30955 6568.6 -37524 -37524 0.00026668 1.9049e-05 0.00026668 8.126e+05 2024-05-10 13:55:25,074 INFO [main.py:798]
{rank 0/128} MD step = 491000 step time: 00:00:00.296335 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:55:43,485 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 60.147 -30939 6592.1 -37531 -37531 0.00029525 0.00020954 0.00036669 8.1272e+05 2024-05-10 13:56:21,274 INFO [main.py:798]
{rank 0/128} MD step = 491100 step time: 00:00:00.334856 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:56:37,134 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 60.213 -30695 6599.5 -37295 -37295 5.7146e-05 0.00022858 0.00032383 8.129e+05 2024-05-10 13:57:14,106 INFO [main.py:798]
{rank 0/128} MD step = 491200 step time: 00:00:00.402940 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:57:30,403 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 60.893 -30758 6674 -37432 -37432 3.8097e-05 0.00015239 0.00034288 8.1308e+05 2024-05-10 13:58:03,311 INFO [main.py:798]
{rank 0/128} MD step = 491300 step time: 00:00:00.317629 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:58:37,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 59.787 -30791 6552.8 -37344 -37344 0.00011905 0.00024763 0.00034288 8.1326e+05 2024-05-10 13:59:09,759 INFO [main.py:798]
{rank 0/128} MD step = 491400 step time: 00:00:00.340402 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 13:59:22,080 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 59.617 -30871 6534.1 -37405 -37405 0.00023811 0.00019049 0.00030478 8.1342e+05 2024-05-10 13:59:53,698 INFO [main.py:798]
{rank 0/128} MD step = 491500 step time: 00:00:00.319386 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:00:05,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 60.413 -30850 6621.3 -37472 -37472 0.00015239 1.9049e-05 0.00040002 8.1358e+05 2024-05-10 14:00:37,117 INFO [main.py:798]
{rank 0/128} MD step = 491600 step time: 00:00:00.353909 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:00:50,779 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 60.416 -30758 6621.7 -37379 -37379 0.00028573 0.00020954 0.00020954 8.1378e+05 2024-05-10 14:01:26,898 INFO [main.py:798]
{rank 0/128} MD step = 491700 step time: 00:00:00.337679 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:01:39,933 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 60.347 -30791 6614.1 -37405 -37405 1.9049e-05 0.00026192 0.00026668 8.1393e+05 2024-05-10 14:02:15,193 INFO [main.py:798]
{rank 0/128} MD step = 491800 step time: 00:00:00.416535 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:02:38,632 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 60.509 -30753 6631.9 -37385 -37385 9.5243e-05 0.00013334 0.00038097 8.141e+05 2024-05-10 14:03:12,930 INFO [main.py:798]
{rank 0/128} MD step = 491900 step time: 00:00:00.381027 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:03:25,438 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 59.339 -30890 6503.6 -37393 -37393 7.6195e-05 0.00024763 0.00034288 8.143e+05 2024-05-10 14:03:58,784 INFO [main.py:798]
{rank 0/128} MD step = 492000 step time: 00:00:00.366427 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:04:14,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 60.065 -30747 6583.2 -37330 -37330 0.00011429 0.00026668 0.00036193 8.1447e+05 2024-05-10 14:04:44,490 INFO [main.py:798]
{rank 0/128} MD step = 492100 step time: 00:00:00.330885 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:04:57,176 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 60.436 -30754 6623.8 -37378 -37378 0.00020954 0.00016191 0.00047622 8.1463e+05 2024-05-10 14:05:30,696 INFO [main.py:798]
{rank 0/128} MD step = 492200 step time: 00:00:00.313385 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:05:46,786 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 59.517 -30884 6523.2 -37407 -37407 -4.7622e-05 0.00017144 0.00032383 8.148e+05 2024-05-10 14:06:17,875 INFO [main.py:798]
{rank 0/128} MD step = 492300 step time: 00:00:00.314822 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:06:32,880 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 60.781 -30674 6661.7 -37336 -37336 -8.5719e-05 0.00019049 0.00022858 8.1501e+05 2024-05-10 14:07:04,417 INFO [main.py:798]
{rank 0/128} MD step = 492400 step time: 00:00:00.342412 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:07:28,240 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 60.033 -30694 6579.6 -37274 -37274 0.00020954 0.00024763 0.00026668 8.1519e+05 2024-05-10 14:08:02,686 INFO [main.py:798]
{rank 0/128} MD step = 492500 step time: 00:00:00.340273 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:08:24,462 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 59.192 -30842 6487.5 -37329 -37329 0.00027621 0.00014287 0.00047622 8.1535e+05 2024-05-10 14:08:57,107 INFO [main.py:798]
{rank 0/128} MD step = 492600 step time: 00:00:00.307721 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:09:11,342 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 60.269 -30644 6605.5 -37249 -37249 0.00027621 0.00021906 0.00040002 8.1555e+05 2024-05-10 14:09:45,119 INFO [main.py:798]
{rank 0/128} MD step = 492700 step time: 00:00:00.336609 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:09:58,564 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 60.143 -30765 6591.7 -37357 -37357 0.00028573 8.5719e-05 0.00053336 8.1572e+05 2024-05-10 14:10:28,002 INFO [main.py:798]
{rank 0/128} MD step = 492800 step time: 00:00:00.282708 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:10:44,252 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 59.122 -30931 6479.9 -37411 -37411 0.00016191 0.00026668 0.00052384 8.1588e+05 2024-05-10 14:11:18,795 INFO [main.py:798]
{rank 0/128} MD step = 492900 step time: 00:00:00.319722 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:11:30,425 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 59.087 -30869 6476 -37345 -37345 1.9049e-05 7.6195e-05 0.00024763 8.1605e+05 2024-05-10 14:12:03,968 INFO [main.py:798]
{rank 0/128} MD step = 493000 step time: 00:00:00.364234 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:12:17,334 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 59.203 -30704 6488.7 -37193 -37193 3.8097e-05 0.00030478 0.00045717 8.1627e+05 2024-05-10 14:12:50,336 INFO [main.py:798]
{rank 0/128} MD step = 493100 step time: 00:00:00.443236 Performance: 34.823 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:13:03,834 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 60.072 -30822 6584 -37406 -37406 0.00030478 0.00020001 0.00036193 8.164e+05 2024-05-10 14:13:37,550 INFO [main.py:798]
{rank 0/128} MD step = 493200 step time: 00:00:00.373163 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:13:50,126 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 60.389 -30587 6618.7 -37206 -37206 0.00020001 0.00013334 0.0004286 8.1659e+05 2024-05-10 14:14:25,211 INFO [main.py:798]
{rank 0/128} MD step = 493300 step time: 00:00:00.361973 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:14:37,287 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 60.709 -30478 6653.8 -37132 -37132 0.00020954 0.00017144 0.00034288 8.1676e+05 2024-05-10 14:15:08,736 INFO [main.py:798]
{rank 0/128} MD step = 493400 step time: 00:00:00.374197 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:15:22,586 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 59.62 -30736 6534.4 -37270 -37270 0.00024763 0.00028573 0.00036193 8.1691e+05 2024-05-10 14:15:58,156 INFO [main.py:798]
{rank 0/128} MD step = 493500 step time: 00:00:00.358819 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:16:10,820 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 58.989 -30835 6465.3 -37300 -37300 1.9049e-05 0.00010477 0.00040002 8.1707e+05 2024-05-10 14:16:40,425 INFO [main.py:798]
{rank 0/128} MD step = 493600 step time: 00:00:00.336123 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:16:57,922 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 59.948 -30700 6570.4 -37271 -37271 0.00015239 0.00015239 0.00026668 8.1722e+05 2024-05-10 14:17:31,936 INFO [main.py:798]
{rank 0/128} MD step = 493700 step time: 00:00:00.410930 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:17:49,825 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 59.684 -30698 6541.4 -37239 -37239 0.00026668 7.6195e-05 0.00051431 8.174e+05 2024-05-10 14:18:20,256 INFO [main.py:798]
{rank 0/128} MD step = 493800 step time: 00:00:00.337708 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:18:34,833 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 59.643 -30648 6536.9 -37185 -37185 6.667e-05 9.5243e-05 0.00040002 8.1759e+05 2024-05-10 14:19:08,724 INFO [main.py:798]
{rank 0/128} MD step = 493900 step time: 00:00:00.362566 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:19:29,413 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 60.173 -30644 6595 -37239 -37239 0.00024763 0.00017144 0.00043812 8.1774e+05 2024-05-10 14:20:00,452 INFO [main.py:798]
{rank 0/128} MD step = 494000 step time: 00:00:00.306875 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:20:13,951 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 60.001 -30762 6576.2 -37339 -37339 0.00019049 9.5243e-05 0.00030478 8.1793e+05 2024-05-10 14:20:46,114 INFO [main.py:798]
{rank 0/128} MD step = 494100 step time: 00:00:00.328182 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:21:01,914 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 59.893 -30676 6564.4 -37241 -37241 0.00022858 0.00020954 0.0004286 8.1812e+05 2024-05-10 14:21:33,641 INFO [main.py:798]
{rank 0/128} MD step = 494200 step time: 00:00:00.340743 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:21:46,798 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 59.861 -30686 6560.8 -37247 -37247 0.00011429 0.00024763 0.00043812 8.1831e+05 2024-05-10 14:22:17,899 INFO [main.py:798]
{rank 0/128} MD step = 494300 step time: 00:00:00.293747 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:22:37,463 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 59.944 -30621 6570 -37191 -37191 0.00014287 0.00019049 0.00045717 8.1848e+05 2024-05-10 14:23:07,919 INFO [main.py:798]
{rank 0/128} MD step = 494400 step time: 00:00:00.315217 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:23:36,932 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 60.116 -30598 6588.7 -37187 -37187 -2.8573e-05 0.00026668 0.00024763 8.1864e+05 2024-05-10 14:24:07,526 INFO [main.py:798]
{rank 0/128} MD step = 494500 step time: 00:00:00.298021 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:24:24,359 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 61.054 -30627 6691.6 -37319 -37319 0.00022858 -1.9049e-05 0.00020954 8.1877e+05 2024-05-10 14:24:56,757 INFO [main.py:798]
{rank 0/128} MD step = 494600 step time: 00:00:00.316760 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:25:27,272 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 60.153 -30712 6592.8 -37305 -37305 0.00016668 0.00010477 0.00045717 8.1896e+05 2024-05-10 14:25:52,976 INFO [main.py:798]
{rank 0/128} MD step = 494700 step time: 00:00:00.250990 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:26:06,591 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 60.814 -30678 6665.2 -37343 -37343 0.00028573 0.00022858 0.00032383 8.1912e+05 2024-05-10 14:26:43,240 INFO [main.py:798]
{rank 0/128} MD step = 494800 step time: 00:00:00.263773 Performance: 34.825 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:27:01,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494800 98960 60.662 -30732 6648.6 -37381 -37381 0.00024763 0.00026668 0.00041907 8.1931e+05 2024-05-10 14:27:38,255 INFO [main.py:798]
{rank 0/128} MD step = 494900 step time: 00:00:00.302291 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:27:56,360 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 59.57 -30909 6529 -37438 -37438 0.00011429 0.00024763 0.00030478 8.1946e+05 2024-05-10 14:28:30,655 INFO [main.py:798]
{rank 0/128} MD step = 495000 step time: 00:00:00.251996 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:28:44,323 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 59.239 -30711 6492.7 -37203 -37203 -4.7622e-05 0.00010477 0.00024763 8.197e+05 2024-05-10 14:29:20,285 INFO [main.py:798]
{rank 0/128} MD step = 495100 step time: 00:00:00.329156 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:29:37,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495100 99020 59.048 -30791 6471.7 -37263 -37263 9.5243e-05 -0.00011429 0.00041907 8.1986e+05 2024-05-10 14:30:08,069 INFO [main.py:798]
{rank 0/128} MD step = 495200 step time: 00:00:00.268200 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:30:37,225 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 60.641 -30705 6646.3 -37351 -37351 0.00020001 -1.9049e-05 0.00045717 8.2004e+05 2024-05-10 14:31:11,621 INFO [main.py:798]
{rank 0/128} MD step = 495300 step time: 00:00:00.260082 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:31:27,861 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 59.583 -30839 6530.3 -37369 -37369 0.00014287 0.00015239 0.00030478 8.2019e+05 2024-05-10 14:32:02,837 INFO [main.py:798]
{rank 0/128} MD step = 495400 step time: 00:00:00.270838 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:32:24,938 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 60.328 -30740 6612 -37352 -37352 7.6195e-05 -5.7146e-05 0.00026668 8.2034e+05 2024-05-10 14:33:00,449 INFO [main.py:798]
{rank 0/128} MD step = 495500 step time: 00:00:00.266993 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:33:20,427 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 59.944 -30800 6569.9 -37370 -37370 0.00019049 0.00019049 0.00030121 8.2054e+05 2024-05-10 14:33:54,306 INFO [main.py:798]
{rank 0/128} MD step = 495600 step time: 00:00:00.273837 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:34:07,732 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 60.491 -30794 6629.9 -37424 -37424 -8.0957e-05 0.00024287 0.00037145 8.2066e+05 2024-05-10 14:34:41,627 INFO [main.py:798]
{rank 0/128} MD step = 495700 step time: 00:00:00.269036 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:34:58,771 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 60.514 -30855 6632.5 -37488 -37488 -5.7146e-05 0.00011429 0.00025716 8.2084e+05 2024-05-10 14:35:33,727 INFO [main.py:798]
{rank 0/128} MD step = 495800 step time: 00:00:00.295080 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:35:57,041 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 59.636 -30892 6536.2 -37429 -37429 5.7146e-05 0.00018096 0.00047622 8.2101e+05 2024-05-10 14:36:30,213 INFO [main.py:798]
{rank 0/128} MD step = 495900 step time: 00:00:00.391350 Performance: 34.819 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:36:46,255 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 59.857 -30696 6560.4 -37256 -37256 0.00022858 0.00012858 0.00043812 8.2119e+05 2024-05-10 14:37:17,774 INFO [main.py:798]
{rank 0/128} MD step = 496000 step time: 00:00:00.321596 Performance: 34.819 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:37:37,014 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 60.24 -30682 6602.4 -37284 -37284 0.00015239 3.8097e-05 0.00034288 8.2134e+05 2024-05-10 14:38:06,897 INFO [main.py:798]
{rank 0/128} MD step = 496100 step time: 00:00:00.324553 Performance: 34.819 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:38:19,352 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 60.612 -30791 6643.2 -37435 -37435 0.00017144 0.00017144 0.00041907 8.215e+05 2024-05-10 14:38:52,198 INFO [main.py:798]
{rank 0/128} MD step = 496200 step time: 00:00:00.267281 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:39:07,455 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 60.552 -30893 6636.6 -37529 -37529 0.00013334 0.00020001 0.00028573 8.2165e+05 2024-05-10 14:39:43,542 INFO [main.py:798]
{rank 0/128} MD step = 496300 step time: 00:00:00.277682 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:40:14,610 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 60.192 -30878 6597.1 -37476 -37476 4.7622e-05 0.00024763 0.00053336 8.2182e+05 2024-05-10 14:40:45,729 INFO [main.py:798]
{rank 0/128} MD step = 496400 step time: 00:00:00.321561 Performance: 34.818 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:41:08,166 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 59.414 -30944 6511.9 -37456 -37456 0.00019049 6.667e-05 0.00038097 8.2199e+05 2024-05-10 14:41:44,233 INFO [main.py:798]
{rank 0/128} MD step = 496500 step time: 00:00:00.368525 Performance: 34.817 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:42:24,141 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 59.712 -30805 6544.5 -37350 -37350 0.00015239 0.00011429 0.00024049 8.2218e+05 2024-05-10 14:42:57,718 INFO [main.py:798]
{rank 0/128} MD step = 496600 step time: 00:00:00.266440 Performance: 34.813 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:43:25,989 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 59.752 -30709 6548.8 -37258 -37258 0.00017144 3.8097e-05 0.00030478 8.2237e+05 2024-05-10 14:44:02,185 INFO [main.py:798]
{rank 0/128} MD step = 496700 step time: 00:00:00.419376 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:44:12,859 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 60.221 -30650 6600.3 -37251 -37251 0.00010953 0.00019049 0.00036193 8.2253e+05 2024-05-10 14:44:53,810 INFO [main.py:798]
{rank 0/128} MD step = 496800 step time: 00:00:00.356176 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-10 14:45:18,718 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 59.402 -30976 6510.5 -37487 -37487 0.00034288 0.00024763 0.00046669 8.2267e+05 2024-05-10 14:45:50,894 INFO [main.py:798]
{rank 0/128} MD step = 496900 step time: 00:00:00.326954 Performance: 34.810 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-10 14:46:05,869 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 59.726 -30864 6546.1 -37410 -37410 -7.6195e-05 0.00026668 0.00047622 8.2284e+05 2024-05-10 14:46:41,309 INFO [main.py:798]
{rank 0/128} MD step = 497000 step time: 00:00:00.348119 Performance: 34.810 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-10 14:47:01,979 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 60.266 -30697 6605.2 -37302 -37302 -0.00020954 0.00024763 0.00028097 8.23e+05 2024-05-10 14:47:32,986 INFO [main.py:798]
{rank 0/128} MD step = 497100 step time: 00:00:00.332035 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-10 14:47:55,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 60.507 -30796 6631.7 -37427 -37427 0.00017144 0.00026668 0.00032383 8.2314e+05 2024-05-10 14:48:27,150 INFO [main.py:798]
{rank 0/128} MD step = 497200 step time: 00:00:00.278405 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-10 14:48:42,539 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 59.962 -30741 6571.9 -37313 -37313 0.0001762 0.00012382 0.00032383 8.2332e+05 2024-05-10 14:49:17,905 INFO [main.py:798]
{rank 0/128} MD step = 497300 step time: 00:00:00.317007 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-10 14:49:56,332 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 60.383 -30776 6618 -37394 -37394 -1.9049e-05 0.00022858 0.00038574 8.2348e+05 2024-05-10 14:50:27,803 INFO [main.py:798]
{rank 0/128} MD step = 497400 step time: 00:00:00.324559 Performance: 34.806 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:50:45,611 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 59.227 -30791 6491.4 -37283 -37283 0.00019049 0.00011429 0.0003905 8.2367e+05 2024-05-10 14:51:19,995 INFO [main.py:798]
{rank 0/128} MD step = 497500 step time: 00:00:00.424568 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:51:36,060 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 60.572 -30621 6638.7 -37260 -37260 7.6195e-05 0.0001762 0.00026668 8.2383e+05 2024-05-10 14:52:07,321 INFO [main.py:798]
{rank 0/128} MD step = 497600 step time: 00:00:00.342179 Performance: 34.806 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:52:23,664 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 60.32 -30697 6611.2 -37308 -37308 0.00013334 0.0003143 0.00043812 8.2398e+05 2024-05-10 14:52:58,853 INFO [main.py:798]
{rank 0/128} MD step = 497700 step time: 00:00:00.353915 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:53:22,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497700 99540 59.721 -30663 6545.5 -37209 -37209 7.6195e-05 0.00015239 0.00045717 8.2415e+05 2024-05-10 14:53:50,446 INFO [main.py:798]
{rank 0/128} MD step = 497800 step time: 00:00:00.276948 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:54:05,257 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 60.607 -30650 6642.6 -37292 -37292 0.00010477 0.00018096 0.00036193 8.2431e+05 2024-05-10 14:54:40,459 INFO [main.py:798]
{rank 0/128} MD step = 497900 step time: 00:00:00.317247 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:54:57,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497900 99580 59.341 -30875 6503.8 -37379 -37379 0.00012858 0.00020954 0.00041907 8.2449e+05 2024-05-10 14:55:29,829 INFO [main.py:798]
{rank 0/128} MD step = 498000 step time: 00:00:00.316425 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:55:45,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 59.409 -30801 6511.3 -37312 -37312 -3.8097e-05 0.00011429 0.00053098 8.2464e+05 2024-05-10 14:56:20,371 INFO [main.py:798]
{rank 0/128} MD step = 498100 step time: 00:00:00.361373 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:56:33,282 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 59.979 -30738 6573.8 -37312 -37312 9.5243e-06 0.00015239 0.00044764 8.2485e+05 2024-05-10 14:57:04,403 INFO [main.py:798]
{rank 0/128} MD step = 498200 step time: 00:00:00.262815 Performance: 34.806 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:57:24,582 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 60.879 -30737 6672.4 -37410 -37410 0.00019049 0.00015239 0.00022858 8.2502e+05 2024-05-10 14:57:59,830 INFO [main.py:798]
{rank 0/128} MD step = 498300 step time: 00:00:00.324709 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:58:20,041 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 59.037 -30960 6470.6 -37430 -37430 0.00013334 0.0002143 0.00045717 8.2518e+05 2024-05-10 14:58:50,215 INFO [main.py:798]
{rank 0/128} MD step = 498400 step time: 00:00:00.301619 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 14:59:22,865 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 59.698 -30922 6543 -37465 -37465 0.00015239 0.00016191 0.00041907 8.2534e+05 2024-05-10 14:59:58,576 INFO [main.py:798]
{rank 0/128} MD step = 498500 step time: 00:00:00.285750 Performance: 34.802 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:00:20,994 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 59.949 -30948 6570.5 -37518 -37518 0.00030478 0.00011429 0.00038097 8.255e+05 2024-05-10 15:00:56,294 INFO [main.py:798]
{rank 0/128} MD step = 498600 step time: 00:00:00.384089 Performance: 34.801 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:01:26,730 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 60.645 -30896 6646.8 -37543 -37543 0.00024763 0.00019049 0.00040002 8.2566e+05 2024-05-10 15:01:59,357 INFO [main.py:798]
{rank 0/128} MD step = 498700 step time: 00:00:00.284214 Performance: 34.799 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:02:20,200 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 60.412 -30785 6621.3 -37406 -37406 0.00026668 0.00026668 0.00050479 8.2585e+05 2024-05-10 15:02:58,567 INFO [main.py:798]
{rank 0/128} MD step = 498800 step time: 00:00:00.317443 Performance: 34.798 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:03:36,520 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 59.911 -30820 6566.4 -37386 -37386 0.00016191 0.00020954 0.00022858 8.2602e+05 2024-05-10 15:04:09,994 INFO [main.py:798]
{rank 0/128} MD step = 498900 step time: 00:00:00.342046 Performance: 34.795 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:04:28,833 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 60.243 -30857 6602.7 -37459 -37459 3.8097e-05 0.00022858 0.00046669 8.2619e+05 2024-05-10 15:05:02,505 INFO [main.py:798]
{rank 0/128} MD step = 499000 step time: 00:00:00.319889 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:05:18,236 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 60.042 -30943 6580.7 -37524 -37524 0.00013334 0.00015239 0.00026668 8.2637e+05 2024-05-10 15:05:52,831 INFO [main.py:798]
{rank 0/128} MD step = 499100 step time: 00:00:00.379409 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:06:13,616 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 58.986 -30972 6464.9 -37437 -37437 0.00019049 0.00026668 0.00028573 8.2651e+05 2024-05-10 15:06:44,465 INFO [main.py:798]
{rank 0/128} MD step = 499200 step time: 00:00:00.301961 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:07:04,252 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 59.565 -30945 6528.4 -37473 -37473 -1.9049e-05 0.00030478 0.00038097 8.2666e+05 2024-05-10 15:07:37,435 INFO [main.py:798]
{rank 0/128} MD step = 499300 step time: 00:00:00.334408 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-10 15:08:02,217 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 60.807 -30777 6664.5 -37441 -37441 0.00025716 7.6195e-05 0.00045717 8.2684e+05 2024-05-10 15:08:34,422 INFO [main.py:798]
{rank 0/128} MD step = 499400 step time: 00:00:00.409238 Performance: 34.793 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-10 15:08:51,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 60.529 -30856 6634 -37490 -37490 0.00011429 0.00028573 0.00045717 8.2702e+05 2024-05-10 15:09:25,091 INFO [main.py:798]
{rank 0/128} MD step = 499500 step time: 00:00:00.331421 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-10 15:09:41,570 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 59.328 -30973 6502.4 -37475 -37475 0.0002524 0.00026668 0.00034288 8.2716e+05 2024-05-10 15:10:17,481 INFO [main.py:798]
{rank 0/128} MD step = 499600 step time: 00:00:00.393965 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-10 15:10:40,894 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 60.347 -30715 6614.1 -37329 -37329 -3.8097e-05 0.0001381 0.00033335 8.2734e+05 2024-05-10 15:11:10,952 INFO [main.py:798]
{rank 0/128} MD step = 499700 step time: 00:00:00.296843 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-10 15:11:26,433 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 60.721 -30837 6655.1 -37492 -37492 0.00018096 0.00026668 0.00034288 8.275e+05 2024-05-10 15:12:03,375 INFO [main.py:798]
{rank 0/128} MD step = 499800 step time: 00:00:00.324231 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-10 15:12:20,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 60.251 -30885 6603.5 -37489 -37489 0.00017144 1.9049e-05 0.00030478 8.2767e+05 2024-05-10 15:12:54,217 INFO [main.py:798]
{rank 0/128} MD step = 499900 step time: 00:00:00.337983 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-10 15:13:08,953 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 60.601 -30925 6641.9 -37567 -37567 0.00013334 0.00020954 9.5243e-05 8.2783e+05 2024-05-10 15:13:42,835 INFO [main.py:798]
{rank 0/128} MD step = 500000 step time: 00:00:00.345995 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-10 15:13:57,766 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 59.548 -30946 6526.5 -37473 -37473 0.00017144 0.00017144 0.00045717 8.2801e+05 2024-05-10 15:13:59,411 INFO [main.py:1449]
{rank 0/128} Elapsed time: 2 days 20:59:37.244141 Setup time: 00:00:21.336390 MD loop time: 2 days 20:59:15.907751